3-(3-carbazol-9-ylphenyl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene

C36H22N2O — CID 164795494

About 3-(3-carbazol-9-ylphenyl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene

3-(3-carbazol-9-ylphenyl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene (PubChem CID 164795494) has the molecular formula C36H22N2O and a molecular weight of 498.59 g/mol. Its IUPAC name is 3-(3-carbazol-9-ylphenyl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene.

Molecular Properties

• Compound Name: 3-(3-carbazol-9-ylphenyl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
• PubChem CID: 164795494
• Molecular Formula: C36H22N2O
• Molecular Weight: 498.59 g/mol
• Exact Mass: 498.17
• IUPAC Name: 3-(3-carbazol-9-ylphenyl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
• SMILES: c1cc(-c2cccc3c4cccc5c4n(c23)-c2ccccc2O5)cc(-n2c3ccccc3c3ccccc32)c1
• InChI: InChI=1S/C36H22N2O/c1-3-17-30-26(12-1)27-13-2-4-18-31(27)37(30)24-11-7-10-23(22-24)25-14-8-15-28-29-16-9-21-34-36(29)38(35(25)28)32-19-5-6-20-33(32)39-34/h1-22H
• InChIKey: QNUQRPOUEPKAJR-UHFFFAOYSA-N
• XLogP: 9.65
• TPSA: 19.09 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.59
LogP ≤ 5	9.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-(3-carbazol-9-ylphenyl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?

The IUPAC name of 3-(3-carbazol-9-ylphenyl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene (CID 164795494) is 3-(3-carbazol-9-ylphenyl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene.

What is the SMILES notation for 3-(3-carbazol-9-ylphenyl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?

The canonical SMILES for 3-(3-carbazol-9-ylphenyl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene is c1cc(-c2cccc3c4cccc5c4n(c23)-c2ccccc2O5)cc(-n2c3ccccc3c3ccccc32)c1.

What is the InChIKey of 3-(3-carbazol-9-ylphenyl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?

The InChIKey is QNUQRPOUEPKAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22N2O/c1-3-17-30-26(12-1)27-13-2-4-18-31(27)37(30)24-11-7-10-23(22-24)25-14-8-15-28-29-16-9-21-34-36(29)38(35(25)28)32-19-5-6-20-33(32)39-34/h1-22H.

What are the key properties of 3-(3-carbazol-9-ylphenyl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?

3-(3-carbazol-9-ylphenyl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene has a molecular weight of 498.59 g/mol, XLogP of 9.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-carbazol-9-ylphenyl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene is sourced from PubChem (CID 164795494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).