4-(3-carbazol-9-ylprop-1-ynyl)-7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene

C30H20ClN5S — CID 14851878

About 4-(3-carbazol-9-ylprop-1-ynyl)-7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene

4-(3-carbazol-9-ylprop-1-ynyl)-7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (PubChem CID 14851878) has the molecular formula C30H20ClN5S and a molecular weight of 518.05 g/mol. Its IUPAC name is 4-(3-carbazol-9-ylprop-1-ynyl)-7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene.

Molecular Properties

• Compound Name: 4-(3-carbazol-9-ylprop-1-ynyl)-7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
• PubChem CID: 14851878
• Molecular Formula: C30H20ClN5S
• Molecular Weight: 518.05 g/mol
• Exact Mass: 517.11
• IUPAC Name: 4-(3-carbazol-9-ylprop-1-ynyl)-7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
• SMILES: Cc1nnc2n1-c1sc(C#CCn3c4ccccc4c4ccccc43)cc1C(c1ccccc1Cl)=NC2
• InChI: InChI=1S/C30H20ClN5S/c1-19-33-34-28-18-32-29(23-12-2-5-13-25(23)31)24-17-20(37-30(24)36(19)28)9-8-16-35-26-14-6-3-10-21(26)22-11-4-7-15-27(22)35/h2-7,10-15,17H,16,18H2,1H3
• InChIKey: JUKIVZUCZPNASX-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 48.00 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.05
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(3-carbazol-9-ylprop-1-ynyl)-7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?

The IUPAC name of 4-(3-carbazol-9-ylprop-1-ynyl)-7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (CID 14851878) is 4-(3-carbazol-9-ylprop-1-ynyl)-7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene.

What is the SMILES notation for 4-(3-carbazol-9-ylprop-1-ynyl)-7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?

The canonical SMILES for 4-(3-carbazol-9-ylprop-1-ynyl)-7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene is Cc1nnc2n1-c1sc(C#CCn3c4ccccc4c4ccccc43)cc1C(c1ccccc1Cl)=NC2.

What is the InChIKey of 4-(3-carbazol-9-ylprop-1-ynyl)-7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?

The InChIKey is JUKIVZUCZPNASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20ClN5S/c1-19-33-34-28-18-32-29(23-12-2-5-13-25(23)31)24-17-20(37-30(24)36(19)28)9-8-16-35-26-14-6-3-10-21(26)22-11-4-7-15-27(22)35/h2-7,10-15,17H,16,18H2,1H3.

What are the key properties of 4-(3-carbazol-9-ylprop-1-ynyl)-7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?

4-(3-carbazol-9-ylprop-1-ynyl)-7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene has a molecular weight of 518.05 g/mol, XLogP of 6.80, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-carbazol-9-ylprop-1-ynyl)-7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene is sourced from PubChem (CID 14851878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).