9-(4-phenylbenzo[h]quinazolin-2-yl)-1,9,18-triazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3,5,7,11,13,15,17,19,21,23-undecaene

C39H23N5 — CID 142565484

About 9-(4-phenylbenzo[h]quinazolin-2-yl)-1,9,18-triazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3,5,7,11,13,15,17,19,21,23-undecaene

9-(4-phenylbenzo[h]quinazolin-2-yl)-1,9,18-triazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3,5,7,11,13,15,17,19,21,23-undecaene (PubChem CID 142565484) has the molecular formula C39H23N5 and a molecular weight of 561.65 g/mol. Its IUPAC name is 9-(4-phenylbenzo[h]quinazolin-2-yl)-1,9,18-triazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3,5,7,11,13,15,17,19,21,23-undecaene.

Molecular Properties

• Compound Name: 9-(4-phenylbenzo[h]quinazolin-2-yl)-1,9,18-triazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3,5,7,11,13,15,17,19,21,23-undecaene
• PubChem CID: 142565484
• Molecular Formula: C39H23N5
• Molecular Weight: 561.65 g/mol
• Exact Mass: 561.20
• IUPAC Name: 9-(4-phenylbenzo[h]quinazolin-2-yl)-1,9,18-triazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3,5,7,11,13,15,17,19,21,23-undecaene
• SMILES: c1ccc(-c2nc(-n3c4ccccc4c4c3c3ccccc3c3nc5ccccc5n34)nc3c2ccc2ccccc23)cc1
• InChI: InChI=1S/C39H23N5/c1-2-13-25(14-3-1)34-30-23-22-24-12-4-5-15-26(24)35(30)42-39(41-34)44-32-20-10-8-18-29(32)37-36(44)27-16-6-7-17-28(27)38-40-31-19-9-11-21-33(31)43(37)38/h1-23H
• InChIKey: FIQLSEGQOAFQQL-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 9-(4-phenylbenzo[h]quinazolin-2-yl)-1,9,18-triazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3,5,7,11,13,15,17,19,21,23-undecaene?

The IUPAC name of 9-(4-phenylbenzo[h]quinazolin-2-yl)-1,9,18-triazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3,5,7,11,13,15,17,19,21,23-undecaene (CID 142565484) is 9-(4-phenylbenzo[h]quinazolin-2-yl)-1,9,18-triazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3,5,7,11,13,15,17,19,21,23-undecaene.

What is the SMILES notation for 9-(4-phenylbenzo[h]quinazolin-2-yl)-1,9,18-triazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3,5,7,11,13,15,17,19,21,23-undecaene?

The canonical SMILES for 9-(4-phenylbenzo[h]quinazolin-2-yl)-1,9,18-triazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3,5,7,11,13,15,17,19,21,23-undecaene is c1ccc(-c2nc(-n3c4ccccc4c4c3c3ccccc3c3nc5ccccc5n34)nc3c2ccc2ccccc23)cc1.

What is the InChIKey of 9-(4-phenylbenzo[h]quinazolin-2-yl)-1,9,18-triazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3,5,7,11,13,15,17,19,21,23-undecaene?

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

What are the key properties of 9-(4-phenylbenzo[h]quinazolin-2-yl)-1,9,18-triazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3,5,7,11,13,15,17,19,21,23-undecaene?

9-(4-phenylbenzo[h]quinazolin-2-yl)-1,9,18-triazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3,5,7,11,13,15,17,19,21,23-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 9-(4-phenylbenzo[h]quinazolin-2-yl)-1,9,18-triazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3,5,7,11,13,15,17,19,21,23-undecaene is sourced from PubChem (CID 142565484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).