9-phenyl-6-(22-phenyl-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaen-18-yl)carbazole-3-carbonitrile

C44H25N5 — CID 129311459

About 9-phenyl-6-(22-phenyl-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaen-18-yl)carbazole-3-carbonitrile

9-phenyl-6-(22-phenyl-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaen-18-yl)carbazole-3-carbonitrile (PubChem CID 129311459) has the molecular formula C44H25N5 and a molecular weight of 623.72 g/mol. Its IUPAC name is 9-phenyl-6-(22-phenyl-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaen-18-yl)carbazole-3-carbonitrile.

Molecular Properties

• Compound Name: 9-phenyl-6-(22-phenyl-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaen-18-yl)carbazole-3-carbonitrile
• PubChem CID: 129311459
• Molecular Formula: C44H25N5
• Molecular Weight: 623.72 g/mol
• Exact Mass: 623.21
• IUPAC Name: 9-phenyl-6-(22-phenyl-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaen-18-yl)carbazole-3-carbonitrile
• SMILES: N#Cc1ccc2c(c1)c1cc(-c3ccc4c(c3)nc(-c3ccccc3)c3c5cccnc5c5ncccc5c43)ccc1n2-c1ccccc1
• InChI: InChI=1S/C44H25N5/c45-26-27-15-19-38-35(23-27)36-24-29(17-20-39(36)49(38)31-11-5-2-6-12-31)30-16-18-32-37(25-30)48-42(28-9-3-1-4-10-28)41-34-14-8-22-47-44(34)43-33(40(32)41)13-7-21-46-43/h1-25H
• InChIKey: JTJHCCJXBLXVKT-UHFFFAOYSA-N
• XLogP: 10.79
• TPSA: 67.39 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.72
LogP ≤ 5	10.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-phenyl-6-(22-phenyl-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaen-18-yl)carbazole-3-carbonitrile?

The IUPAC name of 9-phenyl-6-(22-phenyl-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaen-18-yl)carbazole-3-carbonitrile (CID 129311459) is 9-phenyl-6-(22-phenyl-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaen-18-yl)carbazole-3-carbonitrile.

What is the SMILES notation for 9-phenyl-6-(22-phenyl-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaen-18-yl)carbazole-3-carbonitrile?

The canonical SMILES for 9-phenyl-6-(22-phenyl-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaen-18-yl)carbazole-3-carbonitrile is N#Cc1ccc2c(c1)c1cc(-c3ccc4c(c3)nc(-c3ccccc3)c3c5cccnc5c5ncccc5c43)ccc1n2-c1ccccc1.

What is the InChIKey of 9-phenyl-6-(22-phenyl-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaen-18-yl)carbazole-3-carbonitrile?

The InChIKey is JTJHCCJXBLXVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H25N5/c45-26-27-15-19-38-35(23-27)36-24-29(17-20-39(36)49(38)31-11-5-2-6-12-31)30-16-18-32-37(25-30)48-42(28-9-3-1-4-10-28)41-34-14-8-22-47-44(34)43-33(40(32)41)13-7-21-46-43/h1-25H.

What are the key properties of 9-phenyl-6-(22-phenyl-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaen-18-yl)carbazole-3-carbonitrile?

9-phenyl-6-(22-phenyl-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaen-18-yl)carbazole-3-carbonitrile has a molecular weight of 623.72 g/mol, XLogP of 10.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-phenyl-6-(22-phenyl-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaen-18-yl)carbazole-3-carbonitrile is sourced from PubChem (CID 129311459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).