3,10-bis(3,6-diphenylcarbazol-9-yl)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene

C68H43N3 — CID 118137482

About 3,10-bis(3,6-diphenylcarbazol-9-yl)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene

3,10-bis(3,6-diphenylcarbazol-9-yl)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene (PubChem CID 118137482) has the molecular formula C68H43N3 and a molecular weight of 902.11 g/mol. Its IUPAC name is 3,10-bis(3,6-diphenylcarbazol-9-yl)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene.

Molecular Properties

• Compound Name: 3,10-bis(3,6-diphenylcarbazol-9-yl)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene
• PubChem CID: 118137482
• Molecular Formula: C68H43N3
• Molecular Weight: 902.11 g/mol
• Exact Mass: 901.35
• IUPAC Name: 3,10-bis(3,6-diphenylcarbazol-9-yl)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene
• SMILES: c1ccc(-c2ccc3c(c2)c2cc(-c4ccccc4)ccc2n3-c2cc3ccc4cc(-n5c6ccc(-c7ccccc7)cc6c6cc(-c7ccccc7)ccc65)cc5c4c3c(c2)n5-c2ccccc2)cc1
• InChI: InChI=1S/C68H43N3/c1-6-16-44(17-7-1)48-28-32-61-57(38-48)58-39-49(45-18-8-2-9-19-45)29-33-62(58)70(61)55-36-52-26-27-53-37-56(43-66-68(53)67(52)65(42-55)69(66)54-24-14-5-15-25-54)71-63-34-30-50(46-20-10-3-11-21-46)40-59(63)60-41-51(31-35-64(60)71)47-22-12-4-13-23-47/h1-43H
• InChIKey: SFFUFLJLFSHJMR-UHFFFAOYSA-N
• XLogP: 18.24
• TPSA: 14.79 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	902.11
LogP ≤ 5	18.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,10-bis(3,6-diphenylcarbazol-9-yl)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene?

The IUPAC name of 3,10-bis(3,6-diphenylcarbazol-9-yl)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene (CID 118137482) is 3,10-bis(3,6-diphenylcarbazol-9-yl)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene.

What is the SMILES notation for 3,10-bis(3,6-diphenylcarbazol-9-yl)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene?

The canonical SMILES for 3,10-bis(3,6-diphenylcarbazol-9-yl)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene is c1ccc(-c2ccc3c(c2)c2cc(-c4ccccc4)ccc2n3-c2cc3ccc4cc(-n5c6ccc(-c7ccccc7)cc6c6cc(-c7ccccc7)ccc65)cc5c4c3c(c2)n5-c2ccccc2)cc1.

What is the InChIKey of 3,10-bis(3,6-diphenylcarbazol-9-yl)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene?

The InChIKey is SFFUFLJLFSHJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H43N3/c1-6-16-44(17-7-1)48-28-32-61-57(38-48)58-39-49(45-18-8-2-9-19-45)29-33-62(58)70(61)55-36-52-26-27-53-37-56(43-66-68(53)67(52)65(42-55)69(66)54-24-14-5-15-25-54)71-63-34-30-50(46-20-10-3-11-21-46)40-59(63)60-41-51(31-35-64(60)71)47-22-12-4-13-23-47/h1-43H.

What are the key properties of 3,10-bis(3,6-diphenylcarbazol-9-yl)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene?

3,10-bis(3,6-diphenylcarbazol-9-yl)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene has a molecular weight of 902.11 g/mol, XLogP of 18.24, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3,10-bis(3,6-diphenylcarbazol-9-yl)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene is sourced from PubChem (CID 118137482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).