2-[4-(4-carbazol-9-ylphenyl)phenyl]-2,10,20-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene

C42H26N4 — CID 134604653

About 2-[4-(4-carbazol-9-ylphenyl)phenyl]-2,10,20-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene

2-[4-(4-carbazol-9-ylphenyl)phenyl]-2,10,20-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene (PubChem CID 134604653) has the molecular formula C42H26N4 and a molecular weight of 586.70 g/mol. Its IUPAC name is 2-[4-(4-carbazol-9-ylphenyl)phenyl]-2,10,20-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene.

Molecular Properties

• Compound Name: 2-[4-(4-carbazol-9-ylphenyl)phenyl]-2,10,20-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene
• PubChem CID: 134604653
• Molecular Formula: C42H26N4
• Molecular Weight: 586.70 g/mol
• Exact Mass: 586.22
• IUPAC Name: 2-[4-(4-carbazol-9-ylphenyl)phenyl]-2,10,20-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene
• SMILES: c1ccc2c(c1)-c1nccc3c1c(nc1ccccc13)N2c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1
• InChI: InChI=1S/C42H26N4/c1-5-13-36-31(9-1)34-25-26-43-41-35-12-4-8-16-39(35)46(42(44-36)40(34)41)30-23-19-28(20-24-30)27-17-21-29(22-18-27)45-37-14-6-2-10-32(37)33-11-3-7-15-38(33)45/h1-26H
• InChIKey: OYVXWVVITMSPFW-UHFFFAOYSA-N
• XLogP: 11.00
• TPSA: 33.95 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.70
LogP ≤ 5	11.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-carbazol-9-ylphenyl)phenyl]-2,10,20-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene?

The IUPAC name of 2-[4-(4-carbazol-9-ylphenyl)phenyl]-2,10,20-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene (CID 134604653) is 2-[4-(4-carbazol-9-ylphenyl)phenyl]-2,10,20-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene.

What is the SMILES notation for 2-[4-(4-carbazol-9-ylphenyl)phenyl]-2,10,20-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene?

The canonical SMILES for 2-[4-(4-carbazol-9-ylphenyl)phenyl]-2,10,20-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene is c1ccc2c(c1)-c1nccc3c1c(nc1ccccc13)N2c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1.

What is the InChIKey of 2-[4-(4-carbazol-9-ylphenyl)phenyl]-2,10,20-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene?

The InChIKey is OYVXWVVITMSPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26N4/c1-5-13-36-31(9-1)34-25-26-43-41-35-12-4-8-16-39(35)46(42(44-36)40(34)41)30-23-19-28(20-24-30)27-17-21-29(22-18-27)45-37-14-6-2-10-32(37)33-11-3-7-15-38(33)45/h1-26H.

What are the key properties of 2-[4-(4-carbazol-9-ylphenyl)phenyl]-2,10,20-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene?

2-[4-(4-carbazol-9-ylphenyl)phenyl]-2,10,20-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene has a molecular weight of 586.70 g/mol, XLogP of 11.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-carbazol-9-ylphenyl)phenyl]-2,10,20-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene is sourced from PubChem (CID 134604653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).