11-[3-(3-phenylcarbazol-9-yl)phenyl]-9,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,12,14-hexaene-8,10-dione

C38H23N3O2 — CID 118390382

About 11-[3-(3-phenylcarbazol-9-yl)phenyl]-9,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,12,14-hexaene-8,10-dione

11-[3-(3-phenylcarbazol-9-yl)phenyl]-9,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,12,14-hexaene-8,10-dione (PubChem CID 118390382) has the molecular formula C38H23N3O2 and a molecular weight of 553.62 g/mol. Its IUPAC name is 11-[3-(3-phenylcarbazol-9-yl)phenyl]-9,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,12,14-hexaene-8,10-dione.

Molecular Properties

• Compound Name: 11-[3-(3-phenylcarbazol-9-yl)phenyl]-9,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,12,14-hexaene-8,10-dione
• PubChem CID: 118390382
• Molecular Formula: C38H23N3O2
• Molecular Weight: 553.62 g/mol
• Exact Mass: 553.18
• IUPAC Name: 11-[3-(3-phenylcarbazol-9-yl)phenyl]-9,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,12,14-hexaene-8,10-dione
• SMILES: O=c1c2ccccc2c2cccc3c2n1c(=O)n3-c1cccc(-n2c3ccccc3c3cc(-c4ccccc4)ccc32)c1
• InChI: InChI=1S/C38H23N3O2/c42-37-31-16-5-4-14-28(31)30-17-9-19-35-36(30)41(37)38(43)40(35)27-13-8-12-26(23-27)39-33-18-7-6-15-29(33)32-22-25(20-21-34(32)39)24-10-2-1-3-11-24/h1-23H
• InChIKey: OTIQNZWZYBBPNH-UHFFFAOYSA-N
• XLogP: 7.96
• TPSA: 48.41 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.62
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-[3-(3-phenylcarbazol-9-yl)phenyl]-9,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,12,14-hexaene-8,10-dione?

The IUPAC name of 11-[3-(3-phenylcarbazol-9-yl)phenyl]-9,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,12,14-hexaene-8,10-dione (CID 118390382) is 11-[3-(3-phenylcarbazol-9-yl)phenyl]-9,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,12,14-hexaene-8,10-dione.

What is the SMILES notation for 11-[3-(3-phenylcarbazol-9-yl)phenyl]-9,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,12,14-hexaene-8,10-dione?

The canonical SMILES for 11-[3-(3-phenylcarbazol-9-yl)phenyl]-9,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,12,14-hexaene-8,10-dione is O=c1c2ccccc2c2cccc3c2n1c(=O)n3-c1cccc(-n2c3ccccc3c3cc(-c4ccccc4)ccc32)c1.

What is the InChIKey of 11-[3-(3-phenylcarbazol-9-yl)phenyl]-9,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,12,14-hexaene-8,10-dione?

The InChIKey is OTIQNZWZYBBPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H23N3O2/c42-37-31-16-5-4-14-28(31)30-17-9-19-35-36(30)41(37)38(43)40(35)27-13-8-12-26(23-27)39-33-18-7-6-15-29(33)32-22-25(20-21-34(32)39)24-10-2-1-3-11-24/h1-23H.

What are the key properties of 11-[3-(3-phenylcarbazol-9-yl)phenyl]-9,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,12,14-hexaene-8,10-dione?

11-[3-(3-phenylcarbazol-9-yl)phenyl]-9,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,12,14-hexaene-8,10-dione has a molecular weight of 553.62 g/mol, XLogP of 7.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[3-(3-phenylcarbazol-9-yl)phenyl]-9,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,12,14-hexaene-8,10-dione is sourced from PubChem (CID 118390382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).