4-[2-[4-[10,15,20-tris[4-[2-(4-cyanophenyl)ethynyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]benzonitrile

C80H42N8 — CID 16733126

About 4-[2-[4-[10,15,20-tris[4-[2-(4-cyanophenyl)ethynyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]benzonitrile

4-[2-[4-[10,15,20-tris[4-[2-(4-cyanophenyl)ethynyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]benzonitrile (PubChem CID 16733126) has the molecular formula C80H42N8 and a molecular weight of 1115.27 g/mol. Its IUPAC name is 4-[2-[4-[10,15,20-tris[4-[2-(4-cyanophenyl)ethynyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[2-[4-[10,15,20-tris[4-[2-(4-cyanophenyl)ethynyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]benzonitrile
• PubChem CID: 16733126
• Molecular Formula: C80H42N8
• Molecular Weight: 1115.27 g/mol
• Exact Mass: 1114.35
• IUPAC Name: 4-[2-[4-[10,15,20-tris[4-[2-(4-cyanophenyl)ethynyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]benzonitrile
• SMILES: N#Cc1ccc(C#Cc2ccc(-c3c4nc(c(-c5ccc(C#Cc6ccc(C#N)cc6)cc5)c5ccc([nH]5)c(-c5ccc(C#Cc6ccc(C#N)cc6)cc5)c5nc(c(-c6ccc(C#Cc7ccc(C#N)cc7)cc6)c6ccc3[nH]6)C=C5)C=C4)cc2)cc1
• InChI: InChI=1S/C80H42N8/c81-49-61-17-9-53(10-18-61)1-5-57-25-33-65(34-26-57)77-69-41-43-71(85-69)78(66-35-27-58(28-36-66)6-2-54-11-19-62(50-82)20-12-54)73-45-47-75(87-73)80(68-39-31-60(32-40-68)8-4-56-15-23-64(52-84)24-16-56)76-48-46-74(88-76)79(72-44-42-70(77)86-72)67-37-29-59(30-38-67)7-3-55-13-21-63(51-83)22-14-55/h9-48,85,88H/b77-69-,77-70-,78-71-,78-73-,79-72-,79-74-,80-75-,80-76-
• InChIKey: FJYBHDQDXZWQCL-YYORVEAWSA-N
• XLogP: 16.41
• TPSA: 152.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1115.27
LogP ≤ 5	16.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[10,15,20-tris[4-[2-(4-cyanophenyl)ethynyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]benzonitrile?

The IUPAC name of 4-[2-[4-[10,15,20-tris[4-[2-(4-cyanophenyl)ethynyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]benzonitrile (CID 16733126) is 4-[2-[4-[10,15,20-tris[4-[2-(4-cyanophenyl)ethynyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]benzonitrile.

What is the SMILES notation for 4-[2-[4-[10,15,20-tris[4-[2-(4-cyanophenyl)ethynyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]benzonitrile?

The canonical SMILES for 4-[2-[4-[10,15,20-tris[4-[2-(4-cyanophenyl)ethynyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]benzonitrile is N#Cc1ccc(C#Cc2ccc(-c3c4nc(c(-c5ccc(C#Cc6ccc(C#N)cc6)cc5)c5ccc([nH]5)c(-c5ccc(C#Cc6ccc(C#N)cc6)cc5)c5nc(c(-c6ccc(C#Cc7ccc(C#N)cc7)cc6)c6ccc3[nH]6)C=C5)C=C4)cc2)cc1.

What is the InChIKey of 4-[2-[4-[10,15,20-tris[4-[2-(4-cyanophenyl)ethynyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]benzonitrile?

The InChIKey is FJYBHDQDXZWQCL-YYORVEAWSA-N. The full InChI is InChI=1S/C80H42N8/c81-49-61-17-9-53(10-18-61)1-5-57-25-33-65(34-26-57)77-69-41-43-71(85-69)78(66-35-27-58(28-36-66)6-2-54-11-19-62(50-82)20-12-54)73-45-47-75(87-73)80(68-39-31-60(32-40-68)8-4-56-15-23-64(52-84)24-16-56)76-48-46-74(88-76)79(72-44-42-70(77)86-72)67-37-29-59(30-38-67)7-3-55-13-21-63(51-83)22-14-55/h9-48,85,88H/b77-69-,77-70-,78-71-,78-73-,79-72-,79-74-,80-75-,80-76-.

What are the key properties of 4-[2-[4-[10,15,20-tris[4-[2-(4-cyanophenyl)ethynyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]benzonitrile?

4-[2-[4-[10,15,20-tris[4-[2-(4-cyanophenyl)ethynyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]benzonitrile has a molecular weight of 1115.27 g/mol, XLogP of 16.41, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[10,15,20-tris[4-[2-(4-cyanophenyl)ethynyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]benzonitrile is sourced from PubChem (CID 16733126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).