22-phenyl-11-(9-phenylcarbazol-3-yl)-11,15-diaza-22-azoniaheptacyclo[13.11.1.02,14.04,12.05,10.016,21.023,27]heptacosa-1(27),2(14),3,5,7,9,12,17,19,21,23,25-dodecaene

C48H31N4+ — CID 123141455

About 22-phenyl-11-(9-phenylcarbazol-3-yl)-11,15-diaza-22-azoniaheptacyclo[13.11.1.02,14.04,12.05,10.016,21.023,27]heptacosa-1(27),2(14),3,5,7,9,12,17,19,21,23,25-dodecaene

22-phenyl-11-(9-phenylcarbazol-3-yl)-11,15-diaza-22-azoniaheptacyclo[13.11.1.02,14.04,12.05,10.016,21.023,27]heptacosa-1(27),2(14),3,5,7,9,12,17,19,21,23,25-dodecaene (PubChem CID 123141455) has the molecular formula C48H31N4+ and a molecular weight of 663.80 g/mol. Its IUPAC name is 22-phenyl-11-(9-phenylcarbazol-3-yl)-11,15-diaza-22-azoniaheptacyclo[13.11.1.02,14.04,12.05,10.016,21.023,27]heptacosa-1(27),2(14),3,5,7,9,12,17,19,21,23,25-dodecaene.

Molecular Properties

• Compound Name: 22-phenyl-11-(9-phenylcarbazol-3-yl)-11,15-diaza-22-azoniaheptacyclo[13.11.1.02,14.04,12.05,10.016,21.023,27]heptacosa-1(27),2(14),3,5,7,9,12,17,19,21,23,25-dodecaene
• PubChem CID: 123141455
• Molecular Formula: C48H31N4+
• Molecular Weight: 663.80 g/mol
• Exact Mass: 663.25
• IUPAC Name: 22-phenyl-11-(9-phenylcarbazol-3-yl)-11,15-diaza-22-azoniaheptacyclo[13.11.1.02,14.04,12.05,10.016,21.023,27]heptacosa-1(27),2(14),3,5,7,9,12,17,19,21,23,25-dodecaene
• SMILES: C1=CC2=[N+](c3ccccc3)c3cccc4c5cc6c7ccccc7n(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)c6cc5n(c34)C2C=C1
• InChI: InChI=1S/C48H31N4/c1-3-14-31(15-4-1)49-40-21-9-7-18-34(40)37-28-33(26-27-42(37)49)51-41-22-10-8-19-35(41)38-29-39-36-20-13-25-45-48(36)52(47(39)30-46(38)51)44-24-12-11-23-43(44)50(45)32-16-5-2-6-17-32/h1-30,44H/q+1
• InChIKey: GQJNFWYGRYHKQT-UHFFFAOYSA-N
• XLogP: 11.95
• TPSA: 17.80 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.80
LogP ≤ 5	11.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 22-phenyl-11-(9-phenylcarbazol-3-yl)-11,15-diaza-22-azoniaheptacyclo[13.11.1.02,14.04,12.05,10.016,21.023,27]heptacosa-1(27),2(14),3,5,7,9,12,17,19,21,23,25-dodecaene?

The IUPAC name of 22-phenyl-11-(9-phenylcarbazol-3-yl)-11,15-diaza-22-azoniaheptacyclo[13.11.1.02,14.04,12.05,10.016,21.023,27]heptacosa-1(27),2(14),3,5,7,9,12,17,19,21,23,25-dodecaene (CID 123141455) is 22-phenyl-11-(9-phenylcarbazol-3-yl)-11,15-diaza-22-azoniaheptacyclo[13.11.1.02,14.04,12.05,10.016,21.023,27]heptacosa-1(27),2(14),3,5,7,9,12,17,19,21,23,25-dodecaene.

What is the SMILES notation for 22-phenyl-11-(9-phenylcarbazol-3-yl)-11,15-diaza-22-azoniaheptacyclo[13.11.1.02,14.04,12.05,10.016,21.023,27]heptacosa-1(27),2(14),3,5,7,9,12,17,19,21,23,25-dodecaene?

The canonical SMILES for 22-phenyl-11-(9-phenylcarbazol-3-yl)-11,15-diaza-22-azoniaheptacyclo[13.11.1.02,14.04,12.05,10.016,21.023,27]heptacosa-1(27),2(14),3,5,7,9,12,17,19,21,23,25-dodecaene is C1=CC2=[N+](c3ccccc3)c3cccc4c5cc6c7ccccc7n(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)c6cc5n(c34)C2C=C1.

What is the InChIKey of 22-phenyl-11-(9-phenylcarbazol-3-yl)-11,15-diaza-22-azoniaheptacyclo[13.11.1.02,14.04,12.05,10.016,21.023,27]heptacosa-1(27),2(14),3,5,7,9,12,17,19,21,23,25-dodecaene?

The InChIKey is GQJNFWYGRYHKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31N4/c1-3-14-31(15-4-1)49-40-21-9-7-18-34(40)37-28-33(26-27-42(37)49)51-41-22-10-8-19-35(41)38-29-39-36-20-13-25-45-48(36)52(47(39)30-46(38)51)44-24-12-11-23-43(44)50(45)32-16-5-2-6-17-32/h1-30,44H/q+1.

What are the key properties of 22-phenyl-11-(9-phenylcarbazol-3-yl)-11,15-diaza-22-azoniaheptacyclo[13.11.1.02,14.04,12.05,10.016,21.023,27]heptacosa-1(27),2(14),3,5,7,9,12,17,19,21,23,25-dodecaene?

22-phenyl-11-(9-phenylcarbazol-3-yl)-11,15-diaza-22-azoniaheptacyclo[13.11.1.02,14.04,12.05,10.016,21.023,27]heptacosa-1(27),2(14),3,5,7,9,12,17,19,21,23,25-dodecaene has a molecular weight of 663.80 g/mol, XLogP of 11.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 22-phenyl-11-(9-phenylcarbazol-3-yl)-11,15-diaza-22-azoniaheptacyclo[13.11.1.02,14.04,12.05,10.016,21.023,27]heptacosa-1(27),2(14),3,5,7,9,12,17,19,21,23,25-dodecaene is sourced from PubChem (CID 123141455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).