22-[4-[2-(3-phenylphenyl)quinazolin-4-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene

C47H29N3 — CID 121475063

About 22-[4-[2-(3-phenylphenyl)quinazolin-4-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene

22-[4-[2-(3-phenylphenyl)quinazolin-4-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene (PubChem CID 121475063) has the molecular formula C47H29N3 and a molecular weight of 635.77 g/mol. Its IUPAC name is 22-[4-[2-(3-phenylphenyl)quinazolin-4-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene.

Molecular Properties

• Compound Name: 22-[4-[2-(3-phenylphenyl)quinazolin-4-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
• PubChem CID: 121475063
• Molecular Formula: C47H29N3
• Molecular Weight: 635.77 g/mol
• Exact Mass: 635.24
• IUPAC Name: 22-[4-[2-(3-phenylphenyl)quinazolin-4-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
• SMILES: c1ccc(-c2cccc(-c3nc(-c4ccc(-c5nc6ccccc6c6c7ccccc7c7ccccc7c56)cc4)c4ccccc4n3)c2)cc1
• InChI: InChI=1S/C47H29N3/c1-2-13-30(14-3-1)33-15-12-16-34(29-33)47-49-42-24-11-9-22-40(42)45(50-47)31-25-27-32(28-26-31)46-44-38-20-7-5-18-36(38)35-17-4-6-19-37(35)43(44)39-21-8-10-23-41(39)48-46/h1-29H
• InChIKey: ZZOBJUMHEIGRCD-UHFFFAOYSA-N
• XLogP: 12.31
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.77
LogP ≤ 5	12.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 22-[4-[2-(3-phenylphenyl)quinazolin-4-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?

The IUPAC name of 22-[4-[2-(3-phenylphenyl)quinazolin-4-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene (CID 121475063) is 22-[4-[2-(3-phenylphenyl)quinazolin-4-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene.

What is the SMILES notation for 22-[4-[2-(3-phenylphenyl)quinazolin-4-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?

The canonical SMILES for 22-[4-[2-(3-phenylphenyl)quinazolin-4-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene is c1ccc(-c2cccc(-c3nc(-c4ccc(-c5nc6ccccc6c6c7ccccc7c7ccccc7c56)cc4)c4ccccc4n3)c2)cc1.

What is the InChIKey of 22-[4-[2-(3-phenylphenyl)quinazolin-4-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?

The InChIKey is ZZOBJUMHEIGRCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N3/c1-2-13-30(14-3-1)33-15-12-16-34(29-33)47-49-42-24-11-9-22-40(42)45(50-47)31-25-27-32(28-26-31)46-44-38-20-7-5-18-36(38)35-17-4-6-19-37(35)43(44)39-21-8-10-23-41(39)48-46/h1-29H.

What are the key properties of 22-[4-[2-(3-phenylphenyl)quinazolin-4-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?

22-[4-[2-(3-phenylphenyl)quinazolin-4-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene has a molecular weight of 635.77 g/mol, XLogP of 12.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 22-[4-[2-(3-phenylphenyl)quinazolin-4-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene is sourced from PubChem (CID 121475063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).