5-[3-(3,6-diphenylcarbazol-9-yl)phenyl]-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

C48H30N2O — CID 164795199

About 5-[3-(3,6-diphenylcarbazol-9-yl)phenyl]-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

5-[3-(3,6-diphenylcarbazol-9-yl)phenyl]-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 164795199) has the molecular formula C48H30N2O and a molecular weight of 650.78 g/mol. Its IUPAC name is 5-[3-(3,6-diphenylcarbazol-9-yl)phenyl]-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: 5-[3-(3,6-diphenylcarbazol-9-yl)phenyl]-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: 164795199
• Molecular Formula: C48H30N2O
• Molecular Weight: 650.78 g/mol
• Exact Mass: 650.24
• IUPAC Name: 5-[3-(3,6-diphenylcarbazol-9-yl)phenyl]-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: c1ccc(-c2ccc3c(c2)c2cc(-c4ccccc4)ccc2n3-c2cccc(-c3ccc4c(c3)c3cccc5c3n4-c3ccccc3O5)c2)cc1
• InChI: InChI=1S/C48H30N2O/c1-3-11-31(12-4-1)34-21-24-42-40(28-34)41-29-35(32-13-5-2-6-14-32)22-25-43(41)49(42)37-16-9-15-33(27-37)36-23-26-44-39(30-36)38-17-10-20-47-48(38)50(44)45-18-7-8-19-46(45)51-47/h1-30H
• InChIKey: VUQRJISEJRAJPQ-UHFFFAOYSA-N
• XLogP: 12.99
• TPSA: 19.09 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.78
LogP ≤ 5	12.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5-[3-(3,6-diphenylcarbazol-9-yl)phenyl]-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 5-[3-(3,6-diphenylcarbazol-9-yl)phenyl]-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 164795199) is 5-[3-(3,6-diphenylcarbazol-9-yl)phenyl]-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 5-[3-(3,6-diphenylcarbazol-9-yl)phenyl]-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 5-[3-(3,6-diphenylcarbazol-9-yl)phenyl]-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 c1ccc(-c2ccc3c(c2)c2cc(-c4ccccc4)ccc2n3-c2cccc(-c3ccc4c(c3)c3cccc5c3n4-c3ccccc3O5)c2)cc1.

What is the InChIKey of 5-[3-(3,6-diphenylcarbazol-9-yl)phenyl]-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 VUQRJISEJRAJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30N2O/c1-3-11-31(12-4-1)34-21-24-42-40(28-34)41-29-35(32-13-5-2-6-14-32)22-25-43(41)49(42)37-16-9-15-33(27-37)36-23-26-44-39(30-36)38-17-10-20-47-48(38)50(44)45-18-7-8-19-46(45)51-47/h1-30H.

What are the key properties of 5-[3-(3,6-diphenylcarbazol-9-yl)phenyl]-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?

5-[3-(3,6-diphenylcarbazol-9-yl)phenyl]-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 650.78 g/mol, XLogP of 12.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(3,6-diphenylcarbazol-9-yl)phenyl]-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 164795199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).