2-[3-methyl-5-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)phenyl]-4-phenylquinazoline

C41H26N2O — CID 142293942

About 2-[3-methyl-5-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)phenyl]-4-phenylquinazoline

2-[3-methyl-5-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)phenyl]-4-phenylquinazoline (PubChem CID 142293942) has the molecular formula C41H26N2O and a molecular weight of 562.67 g/mol. Its IUPAC name is 2-[3-methyl-5-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)phenyl]-4-phenylquinazoline.

Molecular Properties

• Compound Name: 2-[3-methyl-5-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)phenyl]-4-phenylquinazoline
• PubChem CID: 142293942
• Molecular Formula: C41H26N2O
• Molecular Weight: 562.67 g/mol
• Exact Mass: 562.20
• IUPAC Name: 2-[3-methyl-5-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)phenyl]-4-phenylquinazoline
• SMILES: Cc1cc(-c2ccc3c(c2)oc2c4ccccc4c4ccccc4c32)cc(-c2nc(-c3ccccc3)c3ccccc3n2)c1
• InChI: InChI=1S/C41H26N2O/c1-25-21-28(23-29(22-25)41-42-36-18-10-9-17-34(36)39(43-41)26-11-3-2-4-12-26)27-19-20-35-37(24-27)44-40-33-16-8-6-14-31(33)30-13-5-7-15-32(30)38(35)40/h2-24H,1H3
• InChIKey: YEDDWCZHIVKCTL-UHFFFAOYSA-N
• XLogP: 11.15
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.67
LogP ≤ 5	11.15
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 2-[3-methyl-5-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)phenyl]-4-phenylquinazoline?

The IUPAC name of 2-[3-methyl-5-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)phenyl]-4-phenylquinazoline (CID 142293942) is 2-[3-methyl-5-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)phenyl]-4-phenylquinazoline.

What is the SMILES notation for 2-[3-methyl-5-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)phenyl]-4-phenylquinazoline?

The canonical SMILES for 2-[3-methyl-5-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)phenyl]-4-phenylquinazoline is Cc1cc(-c2ccc3c(c2)oc2c4ccccc4c4ccccc4c32)cc(-c2nc(-c3ccccc3)c3ccccc3n2)c1.

What is the InChIKey of 2-[3-methyl-5-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)phenyl]-4-phenylquinazoline?

The InChIKey is YEDDWCZHIVKCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H26N2O/c1-25-21-28(23-29(22-25)41-42-36-18-10-9-17-34(36)39(43-41)26-11-3-2-4-12-26)27-19-20-35-37(24-27)44-40-33-16-8-6-14-31(33)30-13-5-7-15-32(30)38(35)40/h2-24H,1H3.

What are the key properties of 2-[3-methyl-5-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)phenyl]-4-phenylquinazoline?

2-[3-methyl-5-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)phenyl]-4-phenylquinazoline has a molecular weight of 562.67 g/mol, XLogP of 11.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-methyl-5-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)phenyl]-4-phenylquinazoline is sourced from PubChem (CID 142293942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).