3,12-Dioctyltribenzo[fg,ij,rst]pentaphene

SpectraBase Compound ID	76KXSH3FLbf
InChI	InChI=1S/C46H48/c1-3-5-7-9-11-13-17-31-23-25-33-39-27-28-40-34-26-24-32(18-14-12-10-8-6-4-2)30-42(34)38-22-16-20-36-35-19-15-21-37(41(33)29-31)43(35)45(39)46(40)44(36)38/h15-16,19-30H,3-14,17-18H2,1-2H3
InChIKey	QZDDLWUPBCCODU-UHFFFAOYSA-N Google Search
Mol Weight	600.9 g/mol
Molecular Formula	C46H48
Exact Mass	600.375602 g/mol

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SpectraBase Spectrum ID	ITuRK4R1Ynw
Name	3,12-Dioctyltribenzo[fg,ij,rst]pentaphene
Comments	Computed using HOSE algorithm
Copyright	Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	600.375601546 u
Formula	C46H48
InChI	InChI=1S/C46H48/c1-3-5-7-9-11-13-17-31-23-25-33-39-27-28-40-34-26-24-32(18-14-12-10-8-6-4-2)30-42(34)38-22-16-20-36-35-19-15-21-37(41(33)29-31)43(35)45(39)46(40)44(36)38/h15-16,19-30H,3-14,17-18H2,1-2H3
InChIKey	QZDDLWUPBCCODU-UHFFFAOYSA-N
Molecular Weight	600.890 g/mol
SMILES	C1=2C=3C=4C5=CC=CC4C=4C2C(C=CC4)=C2C(=C1C=CC3C=1C5=CC(=CC1)CCCCCCCC)C=CC(CCCCCCCC)=C2