14-phenyl-2-[4-(2-phenylquinazolin-4-yl)phenyl]-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene

C45H27N3O — CID 155246719

About 14-phenyl-2-[4-(2-phenylquinazolin-4-yl)phenyl]-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene

14-phenyl-2-[4-(2-phenylquinazolin-4-yl)phenyl]-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (PubChem CID 155246719) has the molecular formula C45H27N3O and a molecular weight of 625.73 g/mol. Its IUPAC name is 14-phenyl-2-[4-(2-phenylquinazolin-4-yl)phenyl]-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 14-phenyl-2-[4-(2-phenylquinazolin-4-yl)phenyl]-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
• PubChem CID: 155246719
• Molecular Formula: C45H27N3O
• Molecular Weight: 625.73 g/mol
• Exact Mass: 625.22
• IUPAC Name: 14-phenyl-2-[4-(2-phenylquinazolin-4-yl)phenyl]-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
• SMILES: c1ccc(-c2nc(-c3ccc(-c4c5c(cc6c(-c7ccccc7)nc7ccccc7c46)oc4ccccc45)cc3)c3ccccc3n2)cc1
• InChI: InChI=1S/C45H27N3O/c1-3-13-29(14-4-1)44-35-27-39-42(34-19-9-12-22-38(34)49-39)40(41(35)32-17-7-10-20-36(32)46-44)28-23-25-30(26-24-28)43-33-18-8-11-21-37(33)47-45(48-43)31-15-5-2-6-16-31/h1-27H
• InChIKey: ZMCXOIKDIGZAPR-UHFFFAOYSA-N
• XLogP: 11.90
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.73
LogP ≤ 5	11.90
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 14-phenyl-2-[4-(2-phenylquinazolin-4-yl)phenyl]-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The IUPAC name of 14-phenyl-2-[4-(2-phenylquinazolin-4-yl)phenyl]-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (CID 155246719) is 14-phenyl-2-[4-(2-phenylquinazolin-4-yl)phenyl]-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene.

What is the SMILES notation for 14-phenyl-2-[4-(2-phenylquinazolin-4-yl)phenyl]-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The canonical SMILES for 14-phenyl-2-[4-(2-phenylquinazolin-4-yl)phenyl]-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene is c1ccc(-c2nc(-c3ccc(-c4c5c(cc6c(-c7ccccc7)nc7ccccc7c46)oc4ccccc45)cc3)c3ccccc3n2)cc1.

What is the InChIKey of 14-phenyl-2-[4-(2-phenylquinazolin-4-yl)phenyl]-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The InChIKey is ZMCXOIKDIGZAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N3O/c1-3-13-29(14-4-1)44-35-27-39-42(34-19-9-12-22-38(34)49-39)40(41(35)32-17-7-10-20-36(32)46-44)28-23-25-30(26-24-28)43-33-18-8-11-21-37(33)47-45(48-43)31-15-5-2-6-16-31/h1-27H.

What are the key properties of 14-phenyl-2-[4-(2-phenylquinazolin-4-yl)phenyl]-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

14-phenyl-2-[4-(2-phenylquinazolin-4-yl)phenyl]-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene has a molecular weight of 625.73 g/mol, XLogP of 11.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14-phenyl-2-[4-(2-phenylquinazolin-4-yl)phenyl]-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene is sourced from PubChem (CID 155246719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).