18-[4-(4-phenylphenyl)quinazolin-2-yl]-6-thia-18-azapentacyclo[13.2.1.03,7.08,17.011,16]octadeca-1(17),2,4,7,9,11(16),12,14-octaene

C36H21N3S — CID 144868795

About 18-[4-(4-phenylphenyl)quinazolin-2-yl]-6-thia-18-azapentacyclo[13.2.1.03,7.08,17.011,16]octadeca-1(17),2,4,7,9,11(16),12,14-octaene

18-[4-(4-phenylphenyl)quinazolin-2-yl]-6-thia-18-azapentacyclo[13.2.1.03,7.08,17.011,16]octadeca-1(17),2,4,7,9,11(16),12,14-octaene (PubChem CID 144868795) has the molecular formula C36H21N3S and a molecular weight of 527.65 g/mol. Its IUPAC name is 18-[4-(4-phenylphenyl)quinazolin-2-yl]-6-thia-18-azapentacyclo[13.2.1.03,7.08,17.011,16]octadeca-1(17),2,4,7,9,11(16),12,14-octaene.

Molecular Properties

• Compound Name: 18-[4-(4-phenylphenyl)quinazolin-2-yl]-6-thia-18-azapentacyclo[13.2.1.03,7.08,17.011,16]octadeca-1(17),2,4,7,9,11(16),12,14-octaene
• PubChem CID: 144868795
• Molecular Formula: C36H21N3S
• Molecular Weight: 527.65 g/mol
• Exact Mass: 527.15
• IUPAC Name: 18-[4-(4-phenylphenyl)quinazolin-2-yl]-6-thia-18-azapentacyclo[13.2.1.03,7.08,17.011,16]octadeca-1(17),2,4,7,9,11(16),12,14-octaene
• SMILES: c1ccc(-c2ccc(-c3nc(-n4c5cccc6ccc7c8sccc8cc4c7c65)nc4ccccc34)cc2)cc1
• InChI: InChI=1S/C36H21N3S/c1-2-7-22(8-3-1)23-13-15-25(16-14-23)34-27-10-4-5-11-29(27)37-36(38-34)39-30-12-6-9-24-17-18-28-33(32(24)30)31(39)21-26-19-20-40-35(26)28/h1-21H
• InChIKey: QBPXYLIIEYFTMY-UHFFFAOYSA-N
• XLogP: 9.87
• TPSA: 30.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.65
LogP ≤ 5	9.87
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 18-[4-(4-phenylphenyl)quinazolin-2-yl]-6-thia-18-azapentacyclo[13.2.1.03,7.08,17.011,16]octadeca-1(17),2,4,7,9,11(16),12,14-octaene?

The IUPAC name of 18-[4-(4-phenylphenyl)quinazolin-2-yl]-6-thia-18-azapentacyclo[13.2.1.03,7.08,17.011,16]octadeca-1(17),2,4,7,9,11(16),12,14-octaene (CID 144868795) is 18-[4-(4-phenylphenyl)quinazolin-2-yl]-6-thia-18-azapentacyclo[13.2.1.03,7.08,17.011,16]octadeca-1(17),2,4,7,9,11(16),12,14-octaene.

What is the SMILES notation for 18-[4-(4-phenylphenyl)quinazolin-2-yl]-6-thia-18-azapentacyclo[13.2.1.03,7.08,17.011,16]octadeca-1(17),2,4,7,9,11(16),12,14-octaene?

The canonical SMILES for 18-[4-(4-phenylphenyl)quinazolin-2-yl]-6-thia-18-azapentacyclo[13.2.1.03,7.08,17.011,16]octadeca-1(17),2,4,7,9,11(16),12,14-octaene is c1ccc(-c2ccc(-c3nc(-n4c5cccc6ccc7c8sccc8cc4c7c65)nc4ccccc34)cc2)cc1.

What is the InChIKey of 18-[4-(4-phenylphenyl)quinazolin-2-yl]-6-thia-18-azapentacyclo[13.2.1.03,7.08,17.011,16]octadeca-1(17),2,4,7,9,11(16),12,14-octaene?

The InChIKey is QBPXYLIIEYFTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H21N3S/c1-2-7-22(8-3-1)23-13-15-25(16-14-23)34-27-10-4-5-11-29(27)37-36(38-34)39-30-12-6-9-24-17-18-28-33(32(24)30)31(39)21-26-19-20-40-35(26)28/h1-21H.

What are the key properties of 18-[4-(4-phenylphenyl)quinazolin-2-yl]-6-thia-18-azapentacyclo[13.2.1.03,7.08,17.011,16]octadeca-1(17),2,4,7,9,11(16),12,14-octaene?

18-[4-(4-phenylphenyl)quinazolin-2-yl]-6-thia-18-azapentacyclo[13.2.1.03,7.08,17.011,16]octadeca-1(17),2,4,7,9,11(16),12,14-octaene has a molecular weight of 527.65 g/mol, XLogP of 9.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[4-(4-phenylphenyl)quinazolin-2-yl]-6-thia-18-azapentacyclo[13.2.1.03,7.08,17.011,16]octadeca-1(17),2,4,7,9,11(16),12,14-octaene is sourced from PubChem (CID 144868795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).