12d-Methyl-N(4b),N(8b),N(12b)-tris[(S)-1-phenylethyl)]dibenzo[2,3:4,5]pentaleno[1,6-ab]indene-4b,8b,12b(12dH)-triamine

SpectraBase Compound ID	J8dZLyjJC2j
InChI	InChI=1S/C47H45N3/c1-32(35-20-8-5-9-21-35)48-45-38-26-14-16-28-40(38)46(49-33(2)36-22-10-6-11-23-36)42-30-18-19-31-43(42)47(44(45,46)4,41-29-17-15-27-39(41)45)50-34(3)37-24-12-7-13-25-37/h5-34,48-50H,1-4H3/t32-,33-,34-,44-,45-,46+,47-/m0/s1
InChIKey	IZUQLOJPETYVNS-VCTLJEMOSA-N Google Search
Mol Weight	651.9 g/mol
Molecular Formula	C47H45N3
Exact Mass	651.361348 g/mol

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SpectraBase Spectrum ID	EKMgFAOB21B
Name	12D-Methyl-N(4B),N(8B),N(12B)-tris[(S)-1-phenylethyl)]dibenzo[2,3:4,5]pentaleno[1,6-ab]indene-4B,8B,12B(12DH)-triamine
Comments	Computed using SmartSpectra Model v1.42
Copyright	Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	651.361348461 u
Formula	C47H45N3
InChI	InChI=1S/C47H45N3/c1-32(35-20-8-5-9-21-35)48-45-38-26-14-16-28-40(38)46(49-33(2)36-22-10-6-11-23-36)42-30-18-19-31-43(42)47(44(45,46)4,41-29-17-15-27-39(41)45)50-34(3)37-24-12-7-13-25-37/h5-34,48-50H,1-4H3/t32-,33-,34-,44-,45-,46+,47-/m0/s1
InChIKey	IZUQLOJPETYVNS-VCTLJEMOSA-N
Molecular Weight	651.898 g/mol
SMILES	C12([C@]3(C=4C=CC=CC4[C@@]2(C=2C=CC=CC2[C@@]1(C=1C=CC=CC31)N[C@](C1=CC=CC=C1)(C)[H])N[C@](C=1C=CC=CC1)(C)[H])N[C@](C1=CC=CC=C1)(C)[H])C
Spectrum/Structure Validation Score (Vapor Phase IR)	0.958741