4-[4-[4-(3,6-diphenylcarbazol-9-yl)phenyl]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

C54H34N2O — CID 164795640

About 4-[4-[4-(3,6-diphenylcarbazol-9-yl)phenyl]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

4-[4-[4-(3,6-diphenylcarbazol-9-yl)phenyl]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 164795640) has the molecular formula C54H34N2O and a molecular weight of 726.88 g/mol. Its IUPAC name is 4-[4-[4-(3,6-diphenylcarbazol-9-yl)phenyl]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: 4-[4-[4-(3,6-diphenylcarbazol-9-yl)phenyl]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: 164795640
• Molecular Formula: C54H34N2O
• Molecular Weight: 726.88 g/mol
• Exact Mass: 726.27
• IUPAC Name: 4-[4-[4-(3,6-diphenylcarbazol-9-yl)phenyl]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-c2ccc(-c3ccc(-c4ccc5c6cccc7c6n(c5c4)-c4ccccc4O7)cc3)cc2)cc1
• InChI: InChI=1S/C54H34N2O/c1-3-10-35(11-4-1)40-25-30-48-46(32-40)47-33-41(36-12-5-2-6-13-36)26-31-49(47)55(48)43-27-22-38(23-28-43)37-18-20-39(21-19-37)42-24-29-44-45-14-9-17-53-54(45)56(51(44)34-42)50-15-7-8-16-52(50)57-53/h1-34H
• InChIKey: NQZVSIRJVFASFW-UHFFFAOYSA-N
• XLogP: 14.65
• TPSA: 19.09 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.88
LogP ≤ 5	14.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(3,6-diphenylcarbazol-9-yl)phenyl]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 4-[4-[4-(3,6-diphenylcarbazol-9-yl)phenyl]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 164795640) is 4-[4-[4-(3,6-diphenylcarbazol-9-yl)phenyl]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 4-[4-[4-(3,6-diphenylcarbazol-9-yl)phenyl]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 4-[4-[4-(3,6-diphenylcarbazol-9-yl)phenyl]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-c2ccc(-c3ccc(-c4ccc5c6cccc7c6n(c5c4)-c4ccccc4O7)cc3)cc2)cc1.

What is the InChIKey of 4-[4-[4-(3,6-diphenylcarbazol-9-yl)phenyl]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 NQZVSIRJVFASFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H34N2O/c1-3-10-35(11-4-1)40-25-30-48-46(32-40)47-33-41(36-12-5-2-6-13-36)26-31-49(47)55(48)43-27-22-38(23-28-43)37-18-20-39(21-19-37)42-24-29-44-45-14-9-17-53-54(45)56(51(44)34-42)50-15-7-8-16-52(50)57-53/h1-34H.

What are the key properties of 4-[4-[4-(3,6-diphenylcarbazol-9-yl)phenyl]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?

4-[4-[4-(3,6-diphenylcarbazol-9-yl)phenyl]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 726.88 g/mol, XLogP of 14.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-(3,6-diphenylcarbazol-9-yl)phenyl]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 164795640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).