21-[4-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-22-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 121475328

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

21-[4-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-22-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 121475328) has the molecular formula C47H29N3 and a molecular weight of 635.77 g/mol. Its IUPAC name is 21-[4-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-22-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: 21-[4-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-22-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: 121475328
• Molecular Formula: C47H29N3
• Molecular Weight: 635.77 g/mol
• Exact Mass: 635.24
• IUPAC Name: 21-[4-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-22-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(-c2ccc(-c3nc(-c4ccc(-c5nc6c7ccccc7c7ccccc7c6c6ccccc56)cc4)nc4ccccc34)cc2)cc1
• InChI: InChI=1S/C47H29N3/c1-2-12-30(13-3-1)31-22-24-33(25-23-31)45-41-20-10-11-21-42(41)48-47(50-45)34-28-26-32(27-29-34)44-40-19-9-7-17-38(40)43-37-16-6-4-14-35(37)36-15-5-8-18-39(36)46(43)49-44/h1-29H
• InChIKey: WMQPOKGRGUYFSX-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 21-[4-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-22-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 21-[4-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-22-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 121475328) is 21-[4-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-22-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 21-[4-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-22-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 21-[4-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-22-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(-c2ccc(-c3nc(-c4ccc(-c5nc6c7ccccc7c7ccccc7c6c6ccccc56)cc4)nc4ccccc34)cc2)cc1.

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

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

21-[4-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-22-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 21-[4-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-22-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 121475328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).