12-(4-phenylbenzo[h]quinazolin-2-yl)-12,16,23-triazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaene

C39H23N5 — CID 139495378

About 12-(4-phenylbenzo[h]quinazolin-2-yl)-12,16,23-triazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaene

12-(4-phenylbenzo[h]quinazolin-2-yl)-12,16,23-triazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaene (PubChem CID 139495378) has the molecular formula C39H23N5 and a molecular weight of 561.65 g/mol. Its IUPAC name is 12-(4-phenylbenzo[h]quinazolin-2-yl)-12,16,23-triazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaene.

Molecular Properties

• Compound Name: 12-(4-phenylbenzo[h]quinazolin-2-yl)-12,16,23-triazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaene
• PubChem CID: 139495378
• Molecular Formula: C39H23N5
• Molecular Weight: 561.65 g/mol
• Exact Mass: 561.20
• IUPAC Name: 12-(4-phenylbenzo[h]quinazolin-2-yl)-12,16,23-triazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaene
• SMILES: c1ccc(-c2nc(-n3c4cc5nc6ccccc6n5cc4c4ccc5ccccc5c43)nc3c2ccc2ccccc23)cc1
• InChI: InChI=1S/C39H23N5/c1-2-12-26(13-3-1)36-30-21-19-24-10-4-6-14-27(24)37(30)42-39(41-36)44-34-22-35-40-32-16-8-9-17-33(32)43(35)23-31(34)29-20-18-25-11-5-7-15-28(25)38(29)44/h1-23H
• InChIKey: RVTDIRCPLVZOCW-UHFFFAOYSA-N
• XLogP: 9.50
• TPSA: 48.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.65
LogP ≤ 5	9.50
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 12-(4-phenylbenzo[h]quinazolin-2-yl)-12,16,23-triazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaene?

The IUPAC name of 12-(4-phenylbenzo[h]quinazolin-2-yl)-12,16,23-triazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaene (CID 139495378) is 12-(4-phenylbenzo[h]quinazolin-2-yl)-12,16,23-triazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaene.

What is the SMILES notation for 12-(4-phenylbenzo[h]quinazolin-2-yl)-12,16,23-triazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaene?

The canonical SMILES for 12-(4-phenylbenzo[h]quinazolin-2-yl)-12,16,23-triazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaene is c1ccc(-c2nc(-n3c4cc5nc6ccccc6n5cc4c4ccc5ccccc5c43)nc3c2ccc2ccccc23)cc1.

What is the InChIKey of 12-(4-phenylbenzo[h]quinazolin-2-yl)-12,16,23-triazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaene?

The InChIKey is RVTDIRCPLVZOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H23N5/c1-2-12-26(13-3-1)36-30-21-19-24-10-4-6-14-27(24)37(30)42-39(41-36)44-34-22-35-40-32-16-8-9-17-33(32)43(35)23-31(34)29-20-18-25-11-5-7-15-28(25)38(29)44/h1-23H.

What are the key properties of 12-(4-phenylbenzo[h]quinazolin-2-yl)-12,16,23-triazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaene?

12-(4-phenylbenzo[h]quinazolin-2-yl)-12,16,23-triazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaene has a molecular weight of 561.65 g/mol, XLogP of 9.50, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(4-phenylbenzo[h]quinazolin-2-yl)-12,16,23-triazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaene is sourced from PubChem (CID 139495378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).