5-(4-azidophenyl)-10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin

C47H35N7 — CID 135863073

IUPAC5-(4-azidophenyl)-10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin
SMILESCc1ccc(-c2c3nc(c(-c4ccc(C)cc4)c4ccc([nH]4)c(-c4ccc(N=[N+]=[N-])cc4)c4nc(c(-c5ccc(C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C47H35N7/c1-28-4-10-31(11-5-28)44-36-20-22-38(49-36)45(32-12-6-29(2)7-13-32)40-24-26-42(51-40)47(34-16-18-35(19-17-34)53-54-48)43-27-25-41(52-43)46(39-23-21-37(44)50-39)33-14-8-30(3)9-15-33/h4-27,49,52H,1-3H3/b44-36-,44-37-,45-38-,45-40-,46-39-,46-41-,47-42-,47-43-
InChIKeyAEHNDNOJVMCXOW-ZQANTMHOSA-N
MW697.85 g/mol
LogP13.19
Rot. Bonds5

About 5-(4-azidophenyl)-10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin

5-(4-azidophenyl)-10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin (PubChem CID 135863073) has the molecular formula C47H35N7 and a molecular weight of 697.85 g/mol. Its IUPAC name is 5-(4-azidophenyl)-10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin.

Molecular Properties

Compound Name5-(4-azidophenyl)-10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin
PubChem CID135863073
Molecular FormulaC47H35N7
Molecular Weight697.85 g/mol
Exact Mass697.30
IUPAC Name5-(4-azidophenyl)-10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin
SMILESCc1ccc(-c2c3nc(c(-c4ccc(C)cc4)c4ccc([nH]4)c(-c4ccc(N=[N+]=[N-])cc4)c4nc(c(-c5ccc(C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C47H35N7/c1-28-4-10-31(11-5-28)44-36-20-22-38(49-36)45(32-12-6-29(2)7-13-32)40-24-26-42(51-40)47(34-16-18-35(19-17-34)53-54-48)43-27-25-41(52-43)46(39-23-21-37(44)50-39)33-14-8-30(3)9-15-33/h4-27,49,52H,1-3H3/b44-36-,44-37-,45-38-,45-40-,46-39-,46-41-,47-42-,47-43-
InChIKeyAEHNDNOJVMCXOW-ZQANTMHOSA-N
XLogP13.19
TPSA106.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.85
LogP ≤ 513.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

5-(4-azidophenyl)-10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin
CID 162352982
5,10,15-tris(4-methylphenyl)-20-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]-21,23-dihydroporphyrin
CID 102214852
nickel;5,10,15,20-tetrakis(4-methylphenyl)-21,22-dihydroporphyrin
CID 170920867
1-(4-methylphenyl)-N-[4-[10,15,20-tris[4-[(4-methylphenyl)methylideneamino]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methanimine
CID 174359853
5,15-bis(3,5-ditert-butylphenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin
CID 136773315
5-(4-methoxyphenyl)-10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin
CID 135778239
4-methyl-N-(4-methylphenyl)-N-[4-[10,15,20-tris[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]aniline
CID 101169394
5,10,15-tris(4-methylphenyl)-20-(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin
CID 135453156
palladium(2+);tetrakis(5,10,20-tris(4-methylphenyl)-15-pyridin-4-yl-21,22-dihydroporphyrin)
CID 138402828
[4-[10,20-bis(4-methylphenyl)-15-(4-phosphonophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]phosphonic acid
CID 136948391
10-[4-(azidomethyl)phenyl]-5,15-bis(2,4,6-trimethylphenyl)-22,24-dihydro-21H-corrin
CID 11679135
23-methyl-5,10,15,20-tetrakis(4-methylphenyl)-21H-porphyrin
CID 11125302

Frequently Asked Questions

What is the IUPAC name of 5-(4-azidophenyl)-10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin?
The IUPAC name of 5-(4-azidophenyl)-10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin (CID 135863073) is 5-(4-azidophenyl)-10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin.
What is the SMILES notation for 5-(4-azidophenyl)-10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin?
The canonical SMILES for 5-(4-azidophenyl)-10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin is Cc1ccc(-c2c3nc(c(-c4ccc(C)cc4)c4ccc([nH]4)c(-c4ccc(N=[N+]=[N-])cc4)c4nc(c(-c5ccc(C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of 5-(4-azidophenyl)-10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin?
The InChIKey is AEHNDNOJVMCXOW-ZQANTMHOSA-N. The full InChI is InChI=1S/C47H35N7/c1-28-4-10-31(11-5-28)44-36-20-22-38(49-36)45(32-12-6-29(2)7-13-32)40-24-26-42(51-40)47(34-16-18-35(19-17-34)53-54-48)43-27-25-41(52-43)46(39-23-21-37(44)50-39)33-14-8-30(3)9-15-33/h4-27,49,52H,1-3H3/b44-36-,44-37-,45-38-,45-40-,46-39-,46-41-,47-42-,47-43-.
What are the key properties of 5-(4-azidophenyl)-10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin?
5-(4-azidophenyl)-10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin has a molecular weight of 697.85 g/mol, XLogP of 13.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-azidophenyl)-10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin is sourced from PubChem (CID 135863073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).