12-[2-(3-phenylphenyl)quinazolin-4-yl]-9-thia-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene

C50H29N3S — CID 134359133

About 12-[2-(3-phenylphenyl)quinazolin-4-yl]-9-thia-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene

12-[2-(3-phenylphenyl)quinazolin-4-yl]-9-thia-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene (PubChem CID 134359133) has the molecular formula C50H29N3S and a molecular weight of 703.87 g/mol. Its IUPAC name is 12-[2-(3-phenylphenyl)quinazolin-4-yl]-9-thia-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene.

Molecular Properties

• Compound Name: 12-[2-(3-phenylphenyl)quinazolin-4-yl]-9-thia-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene
• PubChem CID: 134359133
• Molecular Formula: C50H29N3S
• Molecular Weight: 703.87 g/mol
• Exact Mass: 703.21
• IUPAC Name: 12-[2-(3-phenylphenyl)quinazolin-4-yl]-9-thia-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene
• SMILES: c1ccc(-c2cccc(-c3nc(-n4c5ccccc5c5c6c7ccccc7c7ccccc7c6c6c7ccccc7sc6c54)c4ccccc4n3)c2)cc1
• InChI: InChI=1S/C50H29N3S/c1-2-15-30(16-3-1)31-17-14-18-32(29-31)49-51-40-26-11-8-23-37(40)50(52-49)53-41-27-12-9-24-38(41)45-43-35-21-6-4-19-33(35)34-20-5-7-22-36(34)44(43)46-39-25-10-13-28-42(39)54-48(46)47(45)53/h1-29H
• InChIKey: KLKVIHLAKPDCPE-UHFFFAOYSA-N
• XLogP: 13.89
• TPSA: 30.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.87
LogP ≤ 5	13.89
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 12-[2-(3-phenylphenyl)quinazolin-4-yl]-9-thia-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene?

The IUPAC name of 12-[2-(3-phenylphenyl)quinazolin-4-yl]-9-thia-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene (CID 134359133) is 12-[2-(3-phenylphenyl)quinazolin-4-yl]-9-thia-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene.

What is the SMILES notation for 12-[2-(3-phenylphenyl)quinazolin-4-yl]-9-thia-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene?

The canonical SMILES for 12-[2-(3-phenylphenyl)quinazolin-4-yl]-9-thia-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene is c1ccc(-c2cccc(-c3nc(-n4c5ccccc5c5c6c7ccccc7c7ccccc7c6c6c7ccccc7sc6c54)c4ccccc4n3)c2)cc1.

What is the InChIKey of 12-[2-(3-phenylphenyl)quinazolin-4-yl]-9-thia-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene?

The InChIKey is KLKVIHLAKPDCPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H29N3S/c1-2-15-30(16-3-1)31-17-14-18-32(29-31)49-51-40-26-11-8-23-37(40)50(52-49)53-41-27-12-9-24-38(41)45-43-35-21-6-4-19-33(35)34-20-5-7-22-36(34)44(43)46-39-25-10-13-28-42(39)54-48(46)47(45)53/h1-29H.

What are the key properties of 12-[2-(3-phenylphenyl)quinazolin-4-yl]-9-thia-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene?

12-[2-(3-phenylphenyl)quinazolin-4-yl]-9-thia-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene has a molecular weight of 703.87 g/mol, XLogP of 13.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[2-(3-phenylphenyl)quinazolin-4-yl]-9-thia-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene is sourced from PubChem (CID 134359133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).