11-phenyl-9-(3-phenylcarbazol-9-yl)-10,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene

C41H25N5 — CID 163388252

About 11-phenyl-9-(3-phenylcarbazol-9-yl)-10,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene

11-phenyl-9-(3-phenylcarbazol-9-yl)-10,12,14,21-tetrazapentacyclo[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 163388252) has the molecular formula C41H25N5 and a molecular weight of 587.69 g/mol. Its IUPAC name is 11-phenyl-9-(3-phenylcarbazol-9-yl)-10,12,14,21-tetrazapentacyclo[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: 11-phenyl-9-(3-phenylcarbazol-9-yl)-10,12,14,21-tetrazapentacyclo[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: 163388252
• Molecular Formula: C41H25N5
• Molecular Weight: 587.69 g/mol
• Exact Mass: 587.21
• IUPAC Name: 11-phenyl-9-(3-phenylcarbazol-9-yl)-10,12,14,21-tetrazapentacyclo[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)c2ccccc2n3-c2nc(-c3ccccc3)nc3c2c2ccccc2c2nc4ccccc4n23)cc1
• InChI: InChI=1S/C41H25N5/c1-3-13-26(14-4-1)28-23-24-35-32(25-28)29-17-9-11-21-34(29)45(35)40-37-30-18-7-8-19-31(30)39-42-33-20-10-12-22-36(33)46(39)41(37)44-38(43-40)27-15-5-2-6-16-27/h1-25H
• InChIKey: CEGNCSZRESUBBN-UHFFFAOYSA-N
• XLogP: 10.02
• TPSA: 48.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.69
LogP ≤ 5	10.02
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-phenyl-9-(3-phenylcarbazol-9-yl)-10,12,14,21-tetrazapentacyclo[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 11-phenyl-9-(3-phenylcarbazol-9-yl)-10,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene (CID 163388252) is 11-phenyl-9-(3-phenylcarbazol-9-yl)-10,12,14,21-tetrazapentacyclo[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 11-phenyl-9-(3-phenylcarbazol-9-yl)-10,12,14,21-tetrazapentacyclo[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 11-phenyl-9-(3-phenylcarbazol-9-yl)-10,12,14,21-tetrazapentacyclo[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)c2ccccc2n3-c2nc(-c3ccccc3)nc3c2c2ccccc2c2nc4ccccc4n23)cc1.

What is the InChIKey of 11-phenyl-9-(3-phenylcarbazol-9-yl)-10,12,14,21-tetrazapentacyclo[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 CEGNCSZRESUBBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H25N5/c1-3-13-26(14-4-1)28-23-24-35-32(25-28)29-17-9-11-21-34(29)45(35)40-37-30-18-7-8-19-31(30)39-42-33-20-10-12-22-36(33)46(39)41(37)44-38(43-40)27-15-5-2-6-16-27/h1-25H.

What are the key properties of 11-phenyl-9-(3-phenylcarbazol-9-yl)-10,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene?

11-phenyl-9-(3-phenylcarbazol-9-yl)-10,12,14,21-tetrazapentacyclo[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 587.69 g/mol, XLogP of 10.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11-phenyl-9-(3-phenylcarbazol-9-yl)-10,12,14,21-tetrazapentacyclo[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 163388252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).