1-(5-carbazol-9-yl-2-pyridinyl)-2-[5-(4-phenyl-1,3,5-triazin-2-yl)-2-pyridinyl]ethane-1,2-dithione

C33H20N6S2 — CID 163434984

About 1-(5-carbazol-9-yl-2-pyridinyl)-2-[5-(4-phenyl-1,3,5-triazin-2-yl)-2-pyridinyl]ethane-1,2-dithione

1-(5-carbazol-9-yl-2-pyridinyl)-2-[5-(4-phenyl-1,3,5-triazin-2-yl)-2-pyridinyl]ethane-1,2-dithione (PubChem CID 163434984) has the molecular formula C33H20N6S2 and a molecular weight of 564.70 g/mol. Its IUPAC name is 1-(5-carbazol-9-yl-2-pyridinyl)-2-[5-(4-phenyl-1,3,5-triazin-2-yl)-2-pyridinyl]ethane-1,2-dithione.

Molecular Properties

• Compound Name: 1-(5-carbazol-9-yl-2-pyridinyl)-2-[5-(4-phenyl-1,3,5-triazin-2-yl)-2-pyridinyl]ethane-1,2-dithione
• PubChem CID: 163434984
• Molecular Formula: C33H20N6S2
• Molecular Weight: 564.70 g/mol
• Exact Mass: 564.12
• IUPAC Name: 1-(5-carbazol-9-yl-2-pyridinyl)-2-[5-(4-phenyl-1,3,5-triazin-2-yl)-2-pyridinyl]ethane-1,2-dithione
• SMILES: S=C(C(=S)c1ccc(-n2c3ccccc3c3ccccc32)cn1)c1ccc(-c2ncnc(-c3ccccc3)n2)cn1
• InChI: InChI=1S/C33H20N6S2/c40-30(26-16-14-22(18-34-26)33-37-20-36-32(38-33)21-8-2-1-3-9-21)31(41)27-17-15-23(19-35-27)39-28-12-6-4-10-24(28)25-11-5-7-13-29(25)39/h1-20H
• InChIKey: ATRXUFRPFOMXRS-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 69.38 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.70
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(5-carbazol-9-yl-2-pyridinyl)-2-[5-(4-phenyl-1,3,5-triazin-2-yl)-2-pyridinyl]ethane-1,2-dithione?

The IUPAC name of 1-(5-carbazol-9-yl-2-pyridinyl)-2-[5-(4-phenyl-1,3,5-triazin-2-yl)-2-pyridinyl]ethane-1,2-dithione (CID 163434984) is 1-(5-carbazol-9-yl-2-pyridinyl)-2-[5-(4-phenyl-1,3,5-triazin-2-yl)-2-pyridinyl]ethane-1,2-dithione.

What is the SMILES notation for 1-(5-carbazol-9-yl-2-pyridinyl)-2-[5-(4-phenyl-1,3,5-triazin-2-yl)-2-pyridinyl]ethane-1,2-dithione?

The canonical SMILES for 1-(5-carbazol-9-yl-2-pyridinyl)-2-[5-(4-phenyl-1,3,5-triazin-2-yl)-2-pyridinyl]ethane-1,2-dithione is S=C(C(=S)c1ccc(-n2c3ccccc3c3ccccc32)cn1)c1ccc(-c2ncnc(-c3ccccc3)n2)cn1.

What is the InChIKey of 1-(5-carbazol-9-yl-2-pyridinyl)-2-[5-(4-phenyl-1,3,5-triazin-2-yl)-2-pyridinyl]ethane-1,2-dithione?

The InChIKey is ATRXUFRPFOMXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H20N6S2/c40-30(26-16-14-22(18-34-26)33-37-20-36-32(38-33)21-8-2-1-3-9-21)31(41)27-17-15-23(19-35-27)39-28-12-6-4-10-24(28)25-11-5-7-13-29(25)39/h1-20H.

What are the key properties of 1-(5-carbazol-9-yl-2-pyridinyl)-2-[5-(4-phenyl-1,3,5-triazin-2-yl)-2-pyridinyl]ethane-1,2-dithione?

1-(5-carbazol-9-yl-2-pyridinyl)-2-[5-(4-phenyl-1,3,5-triazin-2-yl)-2-pyridinyl]ethane-1,2-dithione has a molecular weight of 564.70 g/mol, XLogP of 7.23, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-carbazol-9-yl-2-pyridinyl)-2-[5-(4-phenyl-1,3,5-triazin-2-yl)-2-pyridinyl]ethane-1,2-dithione is sourced from PubChem (CID 163434984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).