12-(4-phenylbenzo[h]quinazolin-2-yl)-12,16,22-triazahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene

C39H23N5 — CID 157304543

About 12-(4-phenylbenzo[h]quinazolin-2-yl)-12,16,22-triazahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene

12-(4-phenylbenzo[h]quinazolin-2-yl)-12,16,22-triazahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene (PubChem CID 157304543) 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)-12,16,22-triazahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene.

Molecular Properties

• Compound Name: 12-(4-phenylbenzo[h]quinazolin-2-yl)-12,16,22-triazahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene
• PubChem CID: 157304543
• Molecular Formula: C39H23N5
• Molecular Weight: 561.65 g/mol
• Exact Mass: 561.20
• IUPAC Name: 12-(4-phenylbenzo[h]quinazolin-2-yl)-12,16,22-triazahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene
• SMILES: c1ccc(-c2nc(-n3c4cc5c(cc4c4c6ccccc6ccc43)nc3ccccn35)nc3c2ccc2ccccc23)cc1
• InChI: InChI=1S/C39H23N5/c1-2-12-26(13-3-1)37-29-19-17-25-11-5-7-15-28(25)38(29)42-39(41-37)44-32-20-18-24-10-4-6-14-27(24)36(32)30-22-31-34(23-33(30)44)43-21-9-8-16-35(43)40-31/h1-23H
• InChIKey: BCHLRODRVIZJJM-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)-12,16,22-triazahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene?

The IUPAC name of 12-(4-phenylbenzo[h]quinazolin-2-yl)-12,16,22-triazahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene (CID 157304543) is 12-(4-phenylbenzo[h]quinazolin-2-yl)-12,16,22-triazahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene.

What is the SMILES notation for 12-(4-phenylbenzo[h]quinazolin-2-yl)-12,16,22-triazahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene?

The canonical SMILES for 12-(4-phenylbenzo[h]quinazolin-2-yl)-12,16,22-triazahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene is c1ccc(-c2nc(-n3c4cc5c(cc4c4c6ccccc6ccc43)nc3ccccn35)nc3c2ccc2ccccc23)cc1.

What is the InChIKey of 12-(4-phenylbenzo[h]quinazolin-2-yl)-12,16,22-triazahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene?

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

What are the key properties of 12-(4-phenylbenzo[h]quinazolin-2-yl)-12,16,22-triazahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene?

12-(4-phenylbenzo[h]quinazolin-2-yl)-12,16,22-triazahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),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)-12,16,22-triazahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene is sourced from PubChem (CID 157304543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).