9-[4-(3,6-diphenylcarbazol-9-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene

C48H30N2O — CID 164795626

About 9-[4-(3,6-diphenylcarbazol-9-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene

9-[4-(3,6-diphenylcarbazol-9-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene (PubChem CID 164795626) has the molecular formula C48H30N2O and a molecular weight of 650.78 g/mol. Its IUPAC name is 9-[4-(3,6-diphenylcarbazol-9-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene.

Molecular Properties

• Compound Name: 9-[4-(3,6-diphenylcarbazol-9-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene
• PubChem CID: 164795626
• Molecular Formula: C48H30N2O
• Molecular Weight: 650.78 g/mol
• Exact Mass: 650.24
• IUPAC Name: 9-[4-(3,6-diphenylcarbazol-9-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene
• SMILES: c1ccc(-c2ccc3c(c2)c2cc(-c4ccccc4)ccc2n3-c2ccc(-c3ccc4c5c3c3ccccc3n5-c3ccccc3O4)cc2)cc1
• InChI: InChI=1S/C48H30N2O/c1-3-11-31(12-4-1)34-21-26-42-39(29-34)40-30-35(32-13-5-2-6-14-32)22-27-43(40)49(42)36-23-19-33(20-24-36)37-25-28-46-48-47(37)38-15-7-8-16-41(38)50(48)44-17-9-10-18-45(44)51-46/h1-30H
• InChIKey: QVKPZRCYCXCBCA-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 9-[4-(3,6-diphenylcarbazol-9-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene?

The IUPAC name of 9-[4-(3,6-diphenylcarbazol-9-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene (CID 164795626) is 9-[4-(3,6-diphenylcarbazol-9-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene.

What is the SMILES notation for 9-[4-(3,6-diphenylcarbazol-9-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene?

The canonical SMILES for 9-[4-(3,6-diphenylcarbazol-9-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene is c1ccc(-c2ccc3c(c2)c2cc(-c4ccccc4)ccc2n3-c2ccc(-c3ccc4c5c3c3ccccc3n5-c3ccccc3O4)cc2)cc1.

What is the InChIKey of 9-[4-(3,6-diphenylcarbazol-9-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene?

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

What are the key properties of 9-[4-(3,6-diphenylcarbazol-9-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene?

9-[4-(3,6-diphenylcarbazol-9-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),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 9-[4-(3,6-diphenylcarbazol-9-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene is sourced from PubChem (CID 164795626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).