4-(15-benzo[b][1]benzazepin-11-yl-10,20-diphenyl-21,23-dihydroporphyrin-5-yl)benzonitrile

C53H34N6 — CID 137136154

IUPAC4-(15-benzo[b][1]benzazepin-11-yl-10,20-diphenyl-21,23-dihydroporphyrin-5-yl)benzonitrile
SMILESN#Cc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(N4c5ccccc5C=Cc5ccccc54)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C53H34N6/c54-33-34-19-21-39(22-20-34)52-42-27-25-40(55-42)50(37-13-3-1-4-14-37)44-29-31-46(57-44)53(59-48-17-9-7-11-35(48)23-24-36-12-8-10-18-49(36)59)47-32-30-45(58-47)51(38-15-5-2-6-16-38)41-26-28-43(52)56-41/h1-32,55,58H/b50-40-,50-44-,51-41-,51-45-,52-42-,52-43-,53-46+,53-47+
InChIKeyRCQKEHDRTYROIW-WYLMTPRLSA-N
MW754.90 g/mol
LogP13.48
Rot. Bonds4

About 4-(15-benzo[b][1]benzazepin-11-yl-10,20-diphenyl-21,23-dihydroporphyrin-5-yl)benzonitrile

4-(15-benzo[b][1]benzazepin-11-yl-10,20-diphenyl-21,23-dihydroporphyrin-5-yl)benzonitrile (PubChem CID 137136154) has the molecular formula C53H34N6 and a molecular weight of 754.90 g/mol. Its IUPAC name is 4-(15-benzo[b][1]benzazepin-11-yl-10,20-diphenyl-21,23-dihydroporphyrin-5-yl)benzonitrile.

Molecular Properties

Compound Name4-(15-benzo[b][1]benzazepin-11-yl-10,20-diphenyl-21,23-dihydroporphyrin-5-yl)benzonitrile
PubChem CID137136154
Molecular FormulaC53H34N6
Molecular Weight754.90 g/mol
Exact Mass754.28
IUPAC Name4-(15-benzo[b][1]benzazepin-11-yl-10,20-diphenyl-21,23-dihydroporphyrin-5-yl)benzonitrile
SMILESN#Cc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(N4c5ccccc5C=Cc5ccccc54)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C53H34N6/c54-33-34-19-21-39(22-20-34)52-42-27-25-40(55-42)50(37-13-3-1-4-14-37)44-29-31-46(57-44)53(59-48-17-9-7-11-35(48)23-24-36-12-8-10-18-49(36)59)47-32-30-45(58-47)51(38-15-5-2-6-16-38)41-26-28-43(52)56-41/h1-32,55,58H/b50-40-,50-44-,51-41-,51-45-,52-42-,52-43-,53-46+,53-47+
InChIKeyRCQKEHDRTYROIW-WYLMTPRLSA-N
XLogP13.48
TPSA84.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.90
LogP ≤ 513.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

4-[10,15,20-tris(4-cyanophenyl)-21,23-dihydroporphyrin-5-yl]benzonitrile;zinc
CID 175086451
4-[2-[4-[10,15,20-tris[4-[2-(4-cyanophenyl)ethynyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]benzonitrile
CID 16733126
3-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzonitrile
CID 136695460
4-[10,20-bis(4-cyanophenyl)-15-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]benzonitrile
CID 136814732
copper 5,10,15,20-tetraphenyl-21,22-dihydroporphyrin
CID 57348333
4-[2,7,17-tris(4-cyanophenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-12-yl]benzonitrile
CID 135476636
1-[4-[20-[4-(2,5-dioxopyrrol-1-yl)phenyl]-10,15-diphenyl-21,23-dihydroporphyrin-5-yl]phenyl]pyrrole-2,5-dione
CID 136703643
4-[4-[10-[4-(4-cyanophenyl)phenyl]-15,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]benzonitrile
CID 136812073
3-[15-(3-cyanophenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]benzonitrile
CID 136776317
boric acid;manganese;5,10,15,20-tetraphenyl-21,23-dihydroporphyrin
CID 158544247
manganese(3+);5,10,15,20-tetraphenyl-21,22-dihydroporphyrin;trichloride
CID 11657844
3,5-bis[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]-1,2,4-triazol-4-amine
CID 101236444

Frequently Asked Questions

What is the IUPAC name of 4-(15-benzo[b][1]benzazepin-11-yl-10,20-diphenyl-21,23-dihydroporphyrin-5-yl)benzonitrile?
The IUPAC name of 4-(15-benzo[b][1]benzazepin-11-yl-10,20-diphenyl-21,23-dihydroporphyrin-5-yl)benzonitrile (CID 137136154) is 4-(15-benzo[b][1]benzazepin-11-yl-10,20-diphenyl-21,23-dihydroporphyrin-5-yl)benzonitrile.
What is the SMILES notation for 4-(15-benzo[b][1]benzazepin-11-yl-10,20-diphenyl-21,23-dihydroporphyrin-5-yl)benzonitrile?
The canonical SMILES for 4-(15-benzo[b][1]benzazepin-11-yl-10,20-diphenyl-21,23-dihydroporphyrin-5-yl)benzonitrile is N#Cc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(N4c5ccccc5C=Cc5ccccc54)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of 4-(15-benzo[b][1]benzazepin-11-yl-10,20-diphenyl-21,23-dihydroporphyrin-5-yl)benzonitrile?
The InChIKey is RCQKEHDRTYROIW-WYLMTPRLSA-N. The full InChI is InChI=1S/C53H34N6/c54-33-34-19-21-39(22-20-34)52-42-27-25-40(55-42)50(37-13-3-1-4-14-37)44-29-31-46(57-44)53(59-48-17-9-7-11-35(48)23-24-36-12-8-10-18-49(36)59)47-32-30-45(58-47)51(38-15-5-2-6-16-38)41-26-28-43(52)56-41/h1-32,55,58H/b50-40-,50-44-,51-41-,51-45-,52-42-,52-43-,53-46+,53-47+.
What are the key properties of 4-(15-benzo[b][1]benzazepin-11-yl-10,20-diphenyl-21,23-dihydroporphyrin-5-yl)benzonitrile?
4-(15-benzo[b][1]benzazepin-11-yl-10,20-diphenyl-21,23-dihydroporphyrin-5-yl)benzonitrile has a molecular weight of 754.90 g/mol, XLogP of 13.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(15-benzo[b][1]benzazepin-11-yl-10,20-diphenyl-21,23-dihydroporphyrin-5-yl)benzonitrile is sourced from PubChem (CID 137136154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).