9-(9-triphenylen-2-ylcarbazol-3-yl)-5-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),3,7,9,11(18),12,14,16-octaene

C46H26N2S — CID 163298310

About 9-(9-triphenylen-2-ylcarbazol-3-yl)-5-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),3,7,9,11(18),12,14,16-octaene

9-(9-triphenylen-2-ylcarbazol-3-yl)-5-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),3,7,9,11(18),12,14,16-octaene (PubChem CID 163298310) has the molecular formula C46H26N2S and a molecular weight of 638.80 g/mol. Its IUPAC name is 9-(9-triphenylen-2-ylcarbazol-3-yl)-5-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),3,7,9,11(18),12,14,16-octaene.

Molecular Properties

• Compound Name: 9-(9-triphenylen-2-ylcarbazol-3-yl)-5-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),3,7,9,11(18),12,14,16-octaene
• PubChem CID: 163298310
• Molecular Formula: C46H26N2S
• Molecular Weight: 638.80 g/mol
• Exact Mass: 638.18
• IUPAC Name: 9-(9-triphenylen-2-ylcarbazol-3-yl)-5-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),3,7,9,11(18),12,14,16-octaene
• SMILES: c1ccc2c(c1)c1ccccc1c1cc(-n3c4ccccc4c4cc(-c5cc6c7ccccc7n7c8ccsc8c(c5)c67)ccc43)ccc21
• InChI: InChI=1S/C46H26N2S/c1-2-11-32-30(9-1)31-10-3-4-12-33(31)37-26-29(18-19-34(32)37)47-41-15-7-5-13-35(41)38-23-27(17-20-43(38)47)28-24-39-36-14-6-8-16-42(36)48-44-21-22-49-46(44)40(25-28)45(39)48/h1-26H
• InChIKey: KZORRABAHFSOCW-UHFFFAOYSA-N
• XLogP: 13.12
• TPSA: 9.34 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.80
LogP ≤ 5	13.12
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 9-(9-triphenylen-2-ylcarbazol-3-yl)-5-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),3,7,9,11(18),12,14,16-octaene?

The IUPAC name of 9-(9-triphenylen-2-ylcarbazol-3-yl)-5-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),3,7,9,11(18),12,14,16-octaene (CID 163298310) is 9-(9-triphenylen-2-ylcarbazol-3-yl)-5-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),3,7,9,11(18),12,14,16-octaene.

What is the SMILES notation for 9-(9-triphenylen-2-ylcarbazol-3-yl)-5-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),3,7,9,11(18),12,14,16-octaene?

The canonical SMILES for 9-(9-triphenylen-2-ylcarbazol-3-yl)-5-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),3,7,9,11(18),12,14,16-octaene is c1ccc2c(c1)c1ccccc1c1cc(-n3c4ccccc4c4cc(-c5cc6c7ccccc7n7c8ccsc8c(c5)c67)ccc43)ccc21.

What is the InChIKey of 9-(9-triphenylen-2-ylcarbazol-3-yl)-5-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),3,7,9,11(18),12,14,16-octaene?

The InChIKey is KZORRABAHFSOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26N2S/c1-2-11-32-30(9-1)31-10-3-4-12-33(31)37-26-29(18-19-34(32)37)47-41-15-7-5-13-35(41)38-23-27(17-20-43(38)47)28-24-39-36-14-6-8-16-42(36)48-44-21-22-49-46(44)40(25-28)45(39)48/h1-26H.

What are the key properties of 9-(9-triphenylen-2-ylcarbazol-3-yl)-5-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),3,7,9,11(18),12,14,16-octaene?

9-(9-triphenylen-2-ylcarbazol-3-yl)-5-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),3,7,9,11(18),12,14,16-octaene has a molecular weight of 638.80 g/mol, XLogP of 13.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(9-triphenylen-2-ylcarbazol-3-yl)-5-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),3,7,9,11(18),12,14,16-octaene is sourced from PubChem (CID 163298310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).