17-phenyl-21-[3-(4-phenylquinazolin-2-yl)phenyl]-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene

C46H29N3 — CID 164757224

About 17-phenyl-21-[3-(4-phenylquinazolin-2-yl)phenyl]-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene

17-phenyl-21-[3-(4-phenylquinazolin-2-yl)phenyl]-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene (PubChem CID 164757224) has the molecular formula C46H29N3 and a molecular weight of 623.76 g/mol. Its IUPAC name is 17-phenyl-21-[3-(4-phenylquinazolin-2-yl)phenyl]-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene.

Molecular Properties

• Compound Name: 17-phenyl-21-[3-(4-phenylquinazolin-2-yl)phenyl]-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene
• PubChem CID: 164757224
• Molecular Formula: C46H29N3
• Molecular Weight: 623.76 g/mol
• Exact Mass: 623.24
• IUPAC Name: 17-phenyl-21-[3-(4-phenylquinazolin-2-yl)phenyl]-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene
• SMILES: c1ccc(-c2ccc3c(-c4cccc(-c5nc(-c6ccccc6)c6ccccc6n5)c4)c4c5ccccc5c5ccccc5n4c3c2)cc1
• InChI: InChI=1S/C46H29N3/c1-3-14-30(15-4-1)32-26-27-39-42(29-32)49-41-25-12-10-21-36(41)35-20-7-8-22-37(35)45(49)43(39)33-18-13-19-34(28-33)46-47-40-24-11-9-23-38(40)44(48-46)31-16-5-2-6-17-31/h1-29H
• InChIKey: OSVTYHRCRAZPFY-UHFFFAOYSA-N
• XLogP: 12.01
• TPSA: 30.19 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.76
LogP ≤ 5	12.01
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 17-phenyl-21-[3-(4-phenylquinazolin-2-yl)phenyl]-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene?

The IUPAC name of 17-phenyl-21-[3-(4-phenylquinazolin-2-yl)phenyl]-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene (CID 164757224) is 17-phenyl-21-[3-(4-phenylquinazolin-2-yl)phenyl]-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene.

What is the SMILES notation for 17-phenyl-21-[3-(4-phenylquinazolin-2-yl)phenyl]-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene?

The canonical SMILES for 17-phenyl-21-[3-(4-phenylquinazolin-2-yl)phenyl]-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene is c1ccc(-c2ccc3c(-c4cccc(-c5nc(-c6ccccc6)c6ccccc6n5)c4)c4c5ccccc5c5ccccc5n4c3c2)cc1.

What is the InChIKey of 17-phenyl-21-[3-(4-phenylquinazolin-2-yl)phenyl]-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene?

The InChIKey is OSVTYHRCRAZPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29N3/c1-3-14-30(15-4-1)32-26-27-39-42(29-32)49-41-25-12-10-21-36(41)35-20-7-8-22-37(35)45(49)43(39)33-18-13-19-34(28-33)46-47-40-24-11-9-23-38(40)44(48-46)31-16-5-2-6-17-31/h1-29H.

What are the key properties of 17-phenyl-21-[3-(4-phenylquinazolin-2-yl)phenyl]-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene?

17-phenyl-21-[3-(4-phenylquinazolin-2-yl)phenyl]-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene has a molecular weight of 623.76 g/mol, XLogP of 12.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 17-phenyl-21-[3-(4-phenylquinazolin-2-yl)phenyl]-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene is sourced from PubChem (CID 164757224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).