12-[3-(4,6-diphenyl-2-pyridinyl)phenyl]-2-ethenyl-N-phenyl-[1]benzothiolo[2,3-a]carbazol-3-amine;(3Z)-penta-1,3-diene;prop-1-ene

C57H47N3S — CID 144661719

About 12-[3-(4,6-diphenyl-2-pyridinyl)phenyl]-2-ethenyl-N-phenyl-[1]benzothiolo[2,3-a]carbazol-3-amine;(3Z)-penta-1,3-diene;prop-1-ene

12-[3-(4,6-diphenyl-2-pyridinyl)phenyl]-2-ethenyl-N-phenyl-[1]benzothiolo[2,3-a]carbazol-3-amine;(3Z)-penta-1,3-diene;prop-1-ene (PubChem CID 144661719) has the molecular formula C57H47N3S and a molecular weight of 806.09 g/mol. Its IUPAC name is 12-[3-(4,6-diphenyl-2-pyridinyl)phenyl]-2-ethenyl-N-phenyl-[1]benzothiolo[2,3-a]carbazol-3-amine;(3Z)-penta-1,3-diene;prop-1-ene.

Molecular Properties

• Compound Name: 12-[3-(4,6-diphenyl-2-pyridinyl)phenyl]-2-ethenyl-N-phenyl-[1]benzothiolo[2,3-a]carbazol-3-amine;(3Z)-penta-1,3-diene;prop-1-ene
• PubChem CID: 144661719
• Molecular Formula: C57H47N3S
• Molecular Weight: 806.09 g/mol
• Exact Mass: 805.35
• IUPAC Name: 12-[3-(4,6-diphenyl-2-pyridinyl)phenyl]-2-ethenyl-N-phenyl-[1]benzothiolo[2,3-a]carbazol-3-amine;(3Z)-penta-1,3-diene;prop-1-ene
• SMILES: C=C/C=C\C.C=CC.C=Cc1cc2c(cc1Nc1ccccc1)c1ccc3c4ccccc4sc3c1n2-c1cccc(-c2cc(-c3ccccc3)cc(-c3ccccc3)n2)c1
• InChI: InChI=1S/C49H33N3S.C5H8.C3H6/c1-2-32-30-46-42(31-45(32)50-37-20-10-5-11-21-37)40-25-26-41-39-23-12-13-24-47(39)53-49(41)48(40)52(46)38-22-14-19-35(27-38)44-29-36(33-15-6-3-7-16-33)28-43(51-44)34-17-8-4-9-18-34;1-3-5-4-2;1-3-2/h2-31,50H,1H2;3-5H,1H2,2H3;3H,1H2,2H3/b;5-4-
• InChIKey: HPPIHJCYNBCRAP-FXHNQCOHSA-N
• XLogP: 16.88
• TPSA: 29.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.09
LogP ≤ 5	16.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-[3-(4,6-diphenyl-2-pyridinyl)phenyl]-2-ethenyl-N-phenyl-[1]benzothiolo[2,3-a]carbazol-3-amine;(3Z)-penta-1,3-diene;prop-1-ene?

The IUPAC name of 12-[3-(4,6-diphenyl-2-pyridinyl)phenyl]-2-ethenyl-N-phenyl-[1]benzothiolo[2,3-a]carbazol-3-amine;(3Z)-penta-1,3-diene;prop-1-ene (CID 144661719) is 12-[3-(4,6-diphenyl-2-pyridinyl)phenyl]-2-ethenyl-N-phenyl-[1]benzothiolo[2,3-a]carbazol-3-amine;(3Z)-penta-1,3-diene;prop-1-ene.

What is the SMILES notation for 12-[3-(4,6-diphenyl-2-pyridinyl)phenyl]-2-ethenyl-N-phenyl-[1]benzothiolo[2,3-a]carbazol-3-amine;(3Z)-penta-1,3-diene;prop-1-ene?

The canonical SMILES for 12-[3-(4,6-diphenyl-2-pyridinyl)phenyl]-2-ethenyl-N-phenyl-[1]benzothiolo[2,3-a]carbazol-3-amine;(3Z)-penta-1,3-diene;prop-1-ene is C=C/C=C\C.C=CC.C=Cc1cc2c(cc1Nc1ccccc1)c1ccc3c4ccccc4sc3c1n2-c1cccc(-c2cc(-c3ccccc3)cc(-c3ccccc3)n2)c1.

What is the InChIKey of 12-[3-(4,6-diphenyl-2-pyridinyl)phenyl]-2-ethenyl-N-phenyl-[1]benzothiolo[2,3-a]carbazol-3-amine;(3Z)-penta-1,3-diene;prop-1-ene?

The InChIKey is HPPIHJCYNBCRAP-FXHNQCOHSA-N. The full InChI is InChI=1S/C49H33N3S.C5H8.C3H6/c1-2-32-30-46-42(31-45(32)50-37-20-10-5-11-21-37)40-25-26-41-39-23-12-13-24-47(39)53-49(41)48(40)52(46)38-22-14-19-35(27-38)44-29-36(33-15-6-3-7-16-33)28-43(51-44)34-17-8-4-9-18-34;1-3-5-4-2;1-3-2/h2-31,50H,1H2;3-5H,1H2,2H3;3H,1H2,2H3/b;5-4-;.

What are the key properties of 12-[3-(4,6-diphenyl-2-pyridinyl)phenyl]-2-ethenyl-N-phenyl-[1]benzothiolo[2,3-a]carbazol-3-amine;(3Z)-penta-1,3-diene;prop-1-ene?

12-[3-(4,6-diphenyl-2-pyridinyl)phenyl]-2-ethenyl-N-phenyl-[1]benzothiolo[2,3-a]carbazol-3-amine;(3Z)-penta-1,3-diene;prop-1-ene has a molecular weight of 806.09 g/mol, XLogP of 16.88, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[3-(4,6-diphenyl-2-pyridinyl)phenyl]-2-ethenyl-N-phenyl-[1]benzothiolo[2,3-a]carbazol-3-amine;(3Z)-penta-1,3-diene;prop-1-ene is sourced from PubChem (CID 144661719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).