17-(4-dibenzofuran-1-ylquinazolin-2-yl)-21-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

C46H27N3O — CID 164757148

About 17-(4-dibenzofuran-1-ylquinazolin-2-yl)-21-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-(4-dibenzofuran-1-ylquinazolin-2-yl)-21-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 164757148) has the molecular formula C46H27N3O and a molecular weight of 637.74 g/mol. Its IUPAC name is 17-(4-dibenzofuran-1-ylquinazolin-2-yl)-21-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-(4-dibenzofuran-1-ylquinazolin-2-yl)-21-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: 164757148
• Molecular Formula: C46H27N3O
• Molecular Weight: 637.74 g/mol
• Exact Mass: 637.22
• IUPAC Name: 17-(4-dibenzofuran-1-ylquinazolin-2-yl)-21-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(-c2c3ccc(-c4nc(-c5cccc6oc7ccccc7c56)c5ccccc5n4)cc3n3c4ccccc4c4ccccc4c23)cc1
• InChI: InChI=1S/C46H27N3O/c1-2-13-28(14-3-1)42-34-26-25-29(27-39(34)49-38-22-10-7-16-31(38)30-15-4-5-17-32(30)45(42)49)46-47-37-21-9-6-18-33(37)44(48-46)36-20-12-24-41-43(36)35-19-8-11-23-40(35)50-41/h1-27H
• InChIKey: GKMZSHMQOMXCJE-UHFFFAOYSA-N
• XLogP: 12.24
• TPSA: 43.33 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.74
LogP ≤ 5	12.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17-(4-dibenzofuran-1-ylquinazolin-2-yl)-21-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-(4-dibenzofuran-1-ylquinazolin-2-yl)-21-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 164757148) is 17-(4-dibenzofuran-1-ylquinazolin-2-yl)-21-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-(4-dibenzofuran-1-ylquinazolin-2-yl)-21-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-(4-dibenzofuran-1-ylquinazolin-2-yl)-21-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(-c2c3ccc(-c4nc(-c5cccc6oc7ccccc7c56)c5ccccc5n4)cc3n3c4ccccc4c4ccccc4c23)cc1.

What is the InChIKey of 17-(4-dibenzofuran-1-ylquinazolin-2-yl)-21-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 GKMZSHMQOMXCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H27N3O/c1-2-13-28(14-3-1)42-34-26-25-29(27-39(34)49-38-22-10-7-16-31(38)30-15-4-5-17-32(30)45(42)49)46-47-37-21-9-6-18-33(37)44(48-46)36-20-12-24-41-43(36)35-19-8-11-23-40(35)50-41/h1-27H.

What are the key properties of 17-(4-dibenzofuran-1-ylquinazolin-2-yl)-21-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-(4-dibenzofuran-1-ylquinazolin-2-yl)-21-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 637.74 g/mol, XLogP of 12.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(4-dibenzofuran-1-ylquinazolin-2-yl)-21-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 164757148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).