2-butyl-6-nitro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one

C45H37N7O3 — CID 131718095

About 2-butyl-6-nitro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one

2-butyl-6-nitro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one (PubChem CID 131718095) has the molecular formula C45H37N7O3 and a molecular weight of 723.84 g/mol. Its IUPAC name is 2-butyl-6-nitro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-butyl-6-nitro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one
• PubChem CID: 131718095
• Molecular Formula: C45H37N7O3
• Molecular Weight: 723.84 g/mol
• Exact Mass: 723.30
• IUPAC Name: 2-butyl-6-nitro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one
• SMILES: CCCCc1nc2ccc([N+](=O)[O-])cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C45H37N7O3/c1-2-3-23-42-46-41-29-28-37(52(54)55)30-40(41)44(53)50(42)31-32-24-26-33(27-25-32)38-21-13-14-22-39(38)43-47-48-49-51(43)45(34-15-7-4-8-16-34,35-17-9-5-10-18-35)36-19-11-6-12-20-36/h4-22,24-30H,2-3,23,31H2,1H3
• InChIKey: ZPQCVMRTSGFQNX-UHFFFAOYSA-N
• XLogP: 8.86
• TPSA: 121.63 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.84
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-butyl-6-nitro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one?

The IUPAC name of 2-butyl-6-nitro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one (CID 131718095) is 2-butyl-6-nitro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one.

What is the SMILES notation for 2-butyl-6-nitro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one?

The canonical SMILES for 2-butyl-6-nitro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one is CCCCc1nc2ccc([N+](=O)[O-])cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 2-butyl-6-nitro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one?

The InChIKey is ZPQCVMRTSGFQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H37N7O3/c1-2-3-23-42-46-41-29-28-37(52(54)55)30-40(41)44(53)50(42)31-32-24-26-33(27-25-32)38-21-13-14-22-39(38)43-47-48-49-51(43)45(34-15-7-4-8-16-34,35-17-9-5-10-18-35)36-19-11-6-12-20-36/h4-22,24-30H,2-3,23,31H2,1H3.

What are the key properties of 2-butyl-6-nitro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one?

2-butyl-6-nitro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one has a molecular weight of 723.84 g/mol, XLogP of 8.86, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butyl-6-nitro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one is sourced from PubChem (CID 131718095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).