9-(4-phenylquinazolin-2-yl)-1,9,14-triazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-2(10),3,5,7,11,13,16,18,20-nonaen-15-one

C32H19N5O — CID 171448242

About 9-(4-phenylquinazolin-2-yl)-1,9,14-triazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-2(10),3,5,7,11,13,16,18,20-nonaen-15-one

9-(4-phenylquinazolin-2-yl)-1,9,14-triazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-2(10),3,5,7,11,13,16,18,20-nonaen-15-one (PubChem CID 171448242) has the molecular formula C32H19N5O and a molecular weight of 489.54 g/mol. Its IUPAC name is 9-(4-phenylquinazolin-2-yl)-1,9,14-triazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-2(10),3,5,7,11,13,16,18,20-nonaen-15-one.

Molecular Properties

• Compound Name: 9-(4-phenylquinazolin-2-yl)-1,9,14-triazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-2(10),3,5,7,11,13,16,18,20-nonaen-15-one
• PubChem CID: 171448242
• Molecular Formula: C32H19N5O
• Molecular Weight: 489.54 g/mol
• Exact Mass: 489.16
• IUPAC Name: 9-(4-phenylquinazolin-2-yl)-1,9,14-triazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-2(10),3,5,7,11,13,16,18,20-nonaen-15-one
• SMILES: O=c1nc2ccc3c(c4ccccc4n3-c3nc(-c4ccccc4)c4ccccc4n3)n2c2ccccc12
• InChI: InChI=1S/C32H19N5O/c38-31-23-14-6-9-17-26(23)37-28(34-31)19-18-27-30(37)22-13-5-8-16-25(22)36(27)32-33-24-15-7-4-12-21(24)29(35-32)20-10-2-1-3-11-20/h1-19H
• InChIKey: HILJHWAQOPWBEC-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 65.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.54
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-phenylquinazolin-2-yl)-1,9,14-triazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-2(10),3,5,7,11,13,16,18,20-nonaen-15-one?

The IUPAC name of 9-(4-phenylquinazolin-2-yl)-1,9,14-triazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-2(10),3,5,7,11,13,16,18,20-nonaen-15-one (CID 171448242) is 9-(4-phenylquinazolin-2-yl)-1,9,14-triazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-2(10),3,5,7,11,13,16,18,20-nonaen-15-one.

What is the SMILES notation for 9-(4-phenylquinazolin-2-yl)-1,9,14-triazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-2(10),3,5,7,11,13,16,18,20-nonaen-15-one?

The canonical SMILES for 9-(4-phenylquinazolin-2-yl)-1,9,14-triazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-2(10),3,5,7,11,13,16,18,20-nonaen-15-one is O=c1nc2ccc3c(c4ccccc4n3-c3nc(-c4ccccc4)c4ccccc4n3)n2c2ccccc12.

What is the InChIKey of 9-(4-phenylquinazolin-2-yl)-1,9,14-triazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-2(10),3,5,7,11,13,16,18,20-nonaen-15-one?

The InChIKey is HILJHWAQOPWBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H19N5O/c38-31-23-14-6-9-17-26(23)37-28(34-31)19-18-27-30(37)22-13-5-8-16-25(22)36(27)32-33-24-15-7-4-12-21(24)29(35-32)20-10-2-1-3-11-20/h1-19H.

What are the key properties of 9-(4-phenylquinazolin-2-yl)-1,9,14-triazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-2(10),3,5,7,11,13,16,18,20-nonaen-15-one?

9-(4-phenylquinazolin-2-yl)-1,9,14-triazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-2(10),3,5,7,11,13,16,18,20-nonaen-15-one has a molecular weight of 489.54 g/mol, XLogP of 6.55, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-phenylquinazolin-2-yl)-1,9,14-triazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-2(10),3,5,7,11,13,16,18,20-nonaen-15-one is sourced from PubChem (CID 171448242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).