10-(3,6-diphenylcarbazol-9-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene

C43H27N3 — CID 58038256

About 10-(3,6-diphenylcarbazol-9-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene

10-(3,6-diphenylcarbazol-9-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene (PubChem CID 58038256) has the molecular formula C43H27N3 and a molecular weight of 585.71 g/mol. Its IUPAC name is 10-(3,6-diphenylcarbazol-9-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene.

Molecular Properties

• Compound Name: 10-(3,6-diphenylcarbazol-9-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
• PubChem CID: 58038256
• Molecular Formula: C43H27N3
• Molecular Weight: 585.71 g/mol
• Exact Mass: 585.22
• IUPAC Name: 10-(3,6-diphenylcarbazol-9-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
• SMILES: c1ccc(-c2ccc3c(c2)c2cc(-c4ccccc4)ccc2n3-c2ccc3c(c2)c2ccccc2c2nc4ccccc4n32)cc1
• InChI: InChI=1S/C43H27N3/c1-3-11-28(12-4-1)30-19-22-39-35(25-30)36-26-31(29-13-5-2-6-14-29)20-23-40(36)45(39)32-21-24-41-37(27-32)33-15-7-8-16-34(33)43-44-38-17-9-10-18-42(38)46(41)43/h1-27H
• InChIKey: OQBPAJMHHMYHNN-UHFFFAOYSA-N
• XLogP: 11.23
• TPSA: 22.23 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.71
LogP ≤ 5	11.23
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 10-(3,6-diphenylcarbazol-9-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene?

The IUPAC name of 10-(3,6-diphenylcarbazol-9-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene (CID 58038256) is 10-(3,6-diphenylcarbazol-9-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene.

What is the SMILES notation for 10-(3,6-diphenylcarbazol-9-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene?

The canonical SMILES for 10-(3,6-diphenylcarbazol-9-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene is c1ccc(-c2ccc3c(c2)c2cc(-c4ccccc4)ccc2n3-c2ccc3c(c2)c2ccccc2c2nc4ccccc4n32)cc1.

What is the InChIKey of 10-(3,6-diphenylcarbazol-9-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene?

The InChIKey is OQBPAJMHHMYHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H27N3/c1-3-11-28(12-4-1)30-19-22-39-35(25-30)36-26-31(29-13-5-2-6-14-29)20-23-40(36)45(39)32-21-24-41-37(27-32)33-15-7-8-16-34(33)43-44-38-17-9-10-18-42(38)46(41)43/h1-27H.

What are the key properties of 10-(3,6-diphenylcarbazol-9-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene?

10-(3,6-diphenylcarbazol-9-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene has a molecular weight of 585.71 g/mol, XLogP of 11.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(3,6-diphenylcarbazol-9-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene is sourced from PubChem (CID 58038256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).