14-(3-carbazol-9-ylphenyl)-9-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20)-heptaene

C42H31N3 — CID 90055350

About 14-(3-carbazol-9-ylphenyl)-9-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20)-heptaene

14-(3-carbazol-9-ylphenyl)-9-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20)-heptaene (PubChem CID 90055350) has the molecular formula C42H31N3 and a molecular weight of 577.73 g/mol. Its IUPAC name is 14-(3-carbazol-9-ylphenyl)-9-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20)-heptaene.

Molecular Properties

• Compound Name: 14-(3-carbazol-9-ylphenyl)-9-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20)-heptaene
• PubChem CID: 90055350
• Molecular Formula: C42H31N3
• Molecular Weight: 577.73 g/mol
• Exact Mass: 577.25
• IUPAC Name: 14-(3-carbazol-9-ylphenyl)-9-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20)-heptaene
• SMILES: c1ccc(-n2c3ccccc3c3c4c5c(n(-c6cccc(-n7c8ccccc8c8ccccc87)c6)c4ccc32)CCCC5)cc1
• InChI: InChI=1S/C42H31N3/c1-2-13-28(14-3-1)43-37-23-10-6-19-33(37)41-39(43)25-26-40-42(41)34-20-7-11-24-38(34)45(40)30-16-12-15-29(27-30)44-35-21-8-4-17-31(35)32-18-5-9-22-36(32)44/h1-6,8-10,12-19,21-23,25-27H,7,11,20,24H2
• InChIKey: BYGORWQHUKKFBS-UHFFFAOYSA-N
• XLogP: 10.70
• TPSA: 14.79 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.73
LogP ≤ 5	10.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 14-(3-carbazol-9-ylphenyl)-9-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20)-heptaene?

The IUPAC name of 14-(3-carbazol-9-ylphenyl)-9-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20)-heptaene (CID 90055350) is 14-(3-carbazol-9-ylphenyl)-9-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20)-heptaene.

What is the SMILES notation for 14-(3-carbazol-9-ylphenyl)-9-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20)-heptaene?

The canonical SMILES for 14-(3-carbazol-9-ylphenyl)-9-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20)-heptaene is c1ccc(-n2c3ccccc3c3c4c5c(n(-c6cccc(-n7c8ccccc8c8ccccc87)c6)c4ccc32)CCCC5)cc1.

What is the InChIKey of 14-(3-carbazol-9-ylphenyl)-9-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20)-heptaene?

The InChIKey is BYGORWQHUKKFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H31N3/c1-2-13-28(14-3-1)43-37-23-10-6-19-33(37)41-39(43)25-26-40-42(41)34-20-7-11-24-38(34)45(40)30-16-12-15-29(27-30)44-35-21-8-4-17-31(35)32-18-5-9-22-36(32)44/h1-6,8-10,12-19,21-23,25-27H,7,11,20,24H2.

What are the key properties of 14-(3-carbazol-9-ylphenyl)-9-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20)-heptaene?

14-(3-carbazol-9-ylphenyl)-9-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20)-heptaene has a molecular weight of 577.73 g/mol, XLogP of 10.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(3-carbazol-9-ylphenyl)-9-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20)-heptaene is sourced from PubChem (CID 90055350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).