6-(9-phenanthren-9-ylcarbazol-3-yl)-4-[2-phenyl-6-(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]-[1]benzothiolo[2,3-c]pyridine

C58H37N5S — CID 155327097

About 6-(9-phenanthren-9-ylcarbazol-3-yl)-4-[2-phenyl-6-(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]-[1]benzothiolo[2,3-c]pyridine

6-(9-phenanthren-9-ylcarbazol-3-yl)-4-[2-phenyl-6-(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]-[1]benzothiolo[2,3-c]pyridine (PubChem CID 155327097) has the molecular formula C58H37N5S and a molecular weight of 836.04 g/mol. Its IUPAC name is 6-(9-phenanthren-9-ylcarbazol-3-yl)-4-[2-phenyl-6-(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]-[1]benzothiolo[2,3-c]pyridine.

Molecular Properties

• Compound Name: 6-(9-phenanthren-9-ylcarbazol-3-yl)-4-[2-phenyl-6-(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]-[1]benzothiolo[2,3-c]pyridine
• PubChem CID: 155327097
• Molecular Formula: C58H37N5S
• Molecular Weight: 836.04 g/mol
• Exact Mass: 835.28
• IUPAC Name: 6-(9-phenanthren-9-ylcarbazol-3-yl)-4-[2-phenyl-6-(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]-[1]benzothiolo[2,3-c]pyridine
• SMILES: c1ccc(-c2cccc(C3=NC(c4cncc5sc6ccc(-c7ccc8c(c7)c7ccccc7n8-c7cc8ccccc8c8ccccc78)cc6c45)=NC(c4ccccc4)N3)c2)cc1
• InChI: InChI=1S/C58H37N5S/c1-3-14-36(15-4-1)38-19-13-20-42(30-38)57-60-56(37-16-5-2-6-17-37)61-58(62-57)49-34-59-35-54-55(49)48-32-40(27-29-53(48)64-54)39-26-28-51-47(31-39)46-24-11-12-25-50(46)63(51)52-33-41-18-7-8-21-43(41)44-22-9-10-23-45(44)52/h1-35,56H,(H,60,61,62)
• InChIKey: LPQQTCSYAFUZCX-UHFFFAOYSA-N
• XLogP: 14.68
• TPSA: 54.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.04
LogP ≤ 5	14.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(9-phenanthren-9-ylcarbazol-3-yl)-4-[2-phenyl-6-(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]-[1]benzothiolo[2,3-c]pyridine?

The IUPAC name of 6-(9-phenanthren-9-ylcarbazol-3-yl)-4-[2-phenyl-6-(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]-[1]benzothiolo[2,3-c]pyridine (CID 155327097) is 6-(9-phenanthren-9-ylcarbazol-3-yl)-4-[2-phenyl-6-(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]-[1]benzothiolo[2,3-c]pyridine.

What is the SMILES notation for 6-(9-phenanthren-9-ylcarbazol-3-yl)-4-[2-phenyl-6-(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]-[1]benzothiolo[2,3-c]pyridine?

The canonical SMILES for 6-(9-phenanthren-9-ylcarbazol-3-yl)-4-[2-phenyl-6-(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]-[1]benzothiolo[2,3-c]pyridine is c1ccc(-c2cccc(C3=NC(c4cncc5sc6ccc(-c7ccc8c(c7)c7ccccc7n8-c7cc8ccccc8c8ccccc78)cc6c45)=NC(c4ccccc4)N3)c2)cc1.

What is the InChIKey of 6-(9-phenanthren-9-ylcarbazol-3-yl)-4-[2-phenyl-6-(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]-[1]benzothiolo[2,3-c]pyridine?

The InChIKey is LPQQTCSYAFUZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H37N5S/c1-3-14-36(15-4-1)38-19-13-20-42(30-38)57-60-56(37-16-5-2-6-17-37)61-58(62-57)49-34-59-35-54-55(49)48-32-40(27-29-53(48)64-54)39-26-28-51-47(31-39)46-24-11-12-25-50(46)63(51)52-33-41-18-7-8-21-43(41)44-22-9-10-23-45(44)52/h1-35,56H,(H,60,61,62).

What are the key properties of 6-(9-phenanthren-9-ylcarbazol-3-yl)-4-[2-phenyl-6-(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]-[1]benzothiolo[2,3-c]pyridine?

6-(9-phenanthren-9-ylcarbazol-3-yl)-4-[2-phenyl-6-(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]-[1]benzothiolo[2,3-c]pyridine has a molecular weight of 836.04 g/mol, XLogP of 14.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(9-phenanthren-9-ylcarbazol-3-yl)-4-[2-phenyl-6-(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]-[1]benzothiolo[2,3-c]pyridine is sourced from PubChem (CID 155327097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).