3-(4-phenylquinazolin-2-yl)-24-thia-3,8,12-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1,4(9),5,7,10,12,14,16,18,20,22-undecaene

C34H19N5S — CID 134361309

About 3-(4-phenylquinazolin-2-yl)-24-thia-3,8,12-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1,4(9),5,7,10,12,14,16,18,20,22-undecaene

3-(4-phenylquinazolin-2-yl)-24-thia-3,8,12-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1,4(9),5,7,10,12,14,16,18,20,22-undecaene (PubChem CID 134361309) has the molecular formula C34H19N5S and a molecular weight of 529.63 g/mol. Its IUPAC name is 3-(4-phenylquinazolin-2-yl)-24-thia-3,8,12-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1,4(9),5,7,10,12,14,16,18,20,22-undecaene.

Molecular Properties

• Compound Name: 3-(4-phenylquinazolin-2-yl)-24-thia-3,8,12-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1,4(9),5,7,10,12,14,16,18,20,22-undecaene
• PubChem CID: 134361309
• Molecular Formula: C34H19N5S
• Molecular Weight: 529.63 g/mol
• Exact Mass: 529.14
• IUPAC Name: 3-(4-phenylquinazolin-2-yl)-24-thia-3,8,12-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1,4(9),5,7,10,12,14,16,18,20,22-undecaene
• SMILES: c1ccc(-c2nc(-n3c4cccnc4c4c5ncccc5c5c6ccccc6sc5c43)nc3ccccc23)cc1
• InChI: InChI=1S/C34H19N5S/c1-2-10-20(11-3-1)29-21-12-4-6-15-24(21)37-34(38-29)39-25-16-9-19-36-31(25)28-30-23(14-8-18-35-30)27-22-13-5-7-17-26(22)40-33(27)32(28)39/h1-19H
• InChIKey: IDLQPGFUUYYFOD-UHFFFAOYSA-N
• XLogP: 8.70
• TPSA: 56.49 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.63
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(4-phenylquinazolin-2-yl)-24-thia-3,8,12-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1,4(9),5,7,10,12,14,16,18,20,22-undecaene?

The IUPAC name of 3-(4-phenylquinazolin-2-yl)-24-thia-3,8,12-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1,4(9),5,7,10,12,14,16,18,20,22-undecaene (CID 134361309) is 3-(4-phenylquinazolin-2-yl)-24-thia-3,8,12-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1,4(9),5,7,10,12,14,16,18,20,22-undecaene.

What is the SMILES notation for 3-(4-phenylquinazolin-2-yl)-24-thia-3,8,12-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1,4(9),5,7,10,12,14,16,18,20,22-undecaene?

The canonical SMILES for 3-(4-phenylquinazolin-2-yl)-24-thia-3,8,12-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1,4(9),5,7,10,12,14,16,18,20,22-undecaene is c1ccc(-c2nc(-n3c4cccnc4c4c5ncccc5c5c6ccccc6sc5c43)nc3ccccc23)cc1.

What is the InChIKey of 3-(4-phenylquinazolin-2-yl)-24-thia-3,8,12-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1,4(9),5,7,10,12,14,16,18,20,22-undecaene?

The InChIKey is IDLQPGFUUYYFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H19N5S/c1-2-10-20(11-3-1)29-21-12-4-6-15-24(21)37-34(38-29)39-25-16-9-19-36-31(25)28-30-23(14-8-18-35-30)27-22-13-5-7-17-26(22)40-33(27)32(28)39/h1-19H.

What are the key properties of 3-(4-phenylquinazolin-2-yl)-24-thia-3,8,12-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1,4(9),5,7,10,12,14,16,18,20,22-undecaene?

3-(4-phenylquinazolin-2-yl)-24-thia-3,8,12-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1,4(9),5,7,10,12,14,16,18,20,22-undecaene has a molecular weight of 529.63 g/mol, XLogP of 8.70, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-phenylquinazolin-2-yl)-24-thia-3,8,12-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1,4(9),5,7,10,12,14,16,18,20,22-undecaene is sourced from PubChem (CID 134361309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).