3,6-bis(t-Butyl)-4-(10',15',20'-triphenylporphyrin-5'-yl)-2,7-dihydrooxepin-2,7-dione

SpectraBase Compound ID	9RF4UGswtCO
InChI	InChI=1S/C52H44N4O3/c1-51(2,3)35-30-34(48(52(4,5)6)50(58)59-49(35)57)47-42-28-26-40(55-42)45(32-18-12-8-13-19-32)38-24-22-36(53-38)44(31-16-10-7-11-17-31)37-23-25-39(54-37)46(33-20-14-9-15-21-33)41-27-29-43(47)56-41/h7-30,53,56H,1-6H3/b44-36-,44-37-,45-38-,45-40-,46-39-,46-41-,47-42-,47-43-
InChIKey	BXDJYAPTSICYTD-ZQANTMHOSA-N Google Search
Mol Weight	772.9 g/mol
Molecular Formula	C52H44N4O3
Exact Mass	772.341341 g/mol

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SpectraBase Spectrum ID	H94uM0hm88Q
Name	3,6-bis(T-Butyl)-4-(10',15',20'-triphenylporphyrin-5'-yl)-2,7-dihydrooxepin-2,7-dione
Comments	Computed using HOSE algorithm
Copyright	Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	772.341341290 u
Formula	C52H44N4O3
InChI	InChI=1S/C52H44N4O3/c1-51(2,3)35-30-34(48(52(4,5)6)50(58)59-49(35)57)47-42-28-26-40(55-42)45(32-18-12-8-13-19-32)38-24-22-36(53-38)44(31-16-10-7-11-17-31)37-23-25-39(54-37)46(33-20-14-9-15-21-33)41-27-29-43(47)56-41/h7-30,53,56H,1-6H3/b44-36-,44-37-,45-38-,45-40-,46-39-,46-41-,47-42-,47-43-
InChIKey	BXDJYAPTSICYTD-ZQANTMHOSA-N
Molecular Weight	772.949 g/mol
SMILES	C1(C2=C3N=C(C(=C4NC(C=C4)=C(C4=NC(=C(C=5NC2=CC5)C2=CC=CC=C2)C=C4)C2=CC=CC=C2)C2=CC=CC=C2)C=C3)=C(C(OC(C(=C1)C(C)(C)C)=O)=O)C(C)(C)C