2-[3-[3-[4-tert-butyl-2-[(3E,5E)-2,8-dimethyl-7-methylidenenona-3,5-dien-5-yl]-6-(2,4,6-trifluorophenyl)phenyl]-2H-benzimidazol-2-id-1-yl]-5-(2-methylphenyl)benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum

C69H64F3N4OPt-3 — CID 172531047

About 2-[3-[3-[4-tert-butyl-2-[(3E,5E)-2,8-dimethyl-7-methylidenenona-3,5-dien-5-yl]-6-(2,4,6-trifluorophenyl)phenyl]-2H-benzimidazol-2-id-1-yl]-5-(2-methylphenyl)benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum

2-[3-[3-[4-tert-butyl-2-[(3E,5E)-2,8-dimethyl-7-methylidenenona-3,5-dien-5-yl]-6-(2,4,6-trifluorophenyl)phenyl]-2H-benzimidazol-2-id-1-yl]-5-(2-methylphenyl)benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum (PubChem CID 172531047) has the molecular formula C69H64F3N4OPt-3 and a molecular weight of 1217.37 g/mol. Its IUPAC name is 2-[3-[3-[4-tert-butyl-2-[(3E,5E)-2,8-dimethyl-7-methylidenenona-3,5-dien-5-yl]-6-(2,4,6-trifluorophenyl)phenyl]-2H-benzimidazol-2-id-1-yl]-5-(2-methylphenyl)benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum.

Molecular Properties

• Compound Name: 2-[3-[3-[4-tert-butyl-2-[(3E,5E)-2,8-dimethyl-7-methylidenenona-3,5-dien-5-yl]-6-(2,4,6-trifluorophenyl)phenyl]-2H-benzimidazol-2-id-1-yl]-5-(2-methylphenyl)benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum
• PubChem CID: 172531047
• Molecular Formula: C69H64F3N4OPt-3
• Molecular Weight: 1217.37 g/mol
• Exact Mass: 1216.47
• IUPAC Name: 2-[3-[3-[4-tert-butyl-2-[(3E,5E)-2,8-dimethyl-7-methylidenenona-3,5-dien-5-yl]-6-(2,4,6-trifluorophenyl)phenyl]-2H-benzimidazol-2-id-1-yl]-5-(2-methylphenyl)benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum
• SMILES: C=C(/C=C(\C=C\C(C)C)c1cc(C(C)(C)C)cc(-c2c(F)cc(F)cc2F)c1N1[CH-]N(c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(C(C)(C)C)ccn3)cc(-c3ccccc3C)c2)c2ccccc21)C(C)C.[Pt]
• InChI: InChI=1S/C69H64F3N4O.Pt/c1-42(2)25-26-46(31-45(6)43(3)4)57-34-49(69(10,11)12)35-58(66-59(71)37-50(70)38-60(66)72)67(57)75-41-74(62-23-17-18-24-63(62)75)51-32-47(54-20-14-13-19-44(54)5)33-53(39-51)77-52-27-28-56-55-21-15-16-22-61(55)76(64(56)40-52)65-36-48(29-30-73-65)68(7,8)9;/h13-38,41-43H,6H2,1-5,7-12H3;/q-3;/b26-25+,46-31+
• InChIKey: IGWVUKYHCOZCKA-XDVVTWOPSA-N
• XLogP: 19.44
• TPSA: 33.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1217.37
LogP ≤ 5	19.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[4-tert-butyl-2-[(3E,5E)-2,8-dimethyl-7-methylidenenona-3,5-dien-5-yl]-6-(2,4,6-trifluorophenyl)phenyl]-2H-benzimidazol-2-id-1-yl]-5-(2-methylphenyl)benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum?

The IUPAC name of 2-[3-[3-[4-tert-butyl-2-[(3E,5E)-2,8-dimethyl-7-methylidenenona-3,5-dien-5-yl]-6-(2,4,6-trifluorophenyl)phenyl]-2H-benzimidazol-2-id-1-yl]-5-(2-methylphenyl)benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum (CID 172531047) is 2-[3-[3-[4-tert-butyl-2-[(3E,5E)-2,8-dimethyl-7-methylidenenona-3,5-dien-5-yl]-6-(2,4,6-trifluorophenyl)phenyl]-2H-benzimidazol-2-id-1-yl]-5-(2-methylphenyl)benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum.

What is the SMILES notation for 2-[3-[3-[4-tert-butyl-2-[(3E,5E)-2,8-dimethyl-7-methylidenenona-3,5-dien-5-yl]-6-(2,4,6-trifluorophenyl)phenyl]-2H-benzimidazol-2-id-1-yl]-5-(2-methylphenyl)benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum?

The canonical SMILES for 2-[3-[3-[4-tert-butyl-2-[(3E,5E)-2,8-dimethyl-7-methylidenenona-3,5-dien-5-yl]-6-(2,4,6-trifluorophenyl)phenyl]-2H-benzimidazol-2-id-1-yl]-5-(2-methylphenyl)benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum is C=C(/C=C(\C=C\C(C)C)c1cc(C(C)(C)C)cc(-c2c(F)cc(F)cc2F)c1N1[CH-]N(c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(C(C)(C)C)ccn3)cc(-c3ccccc3C)c2)c2ccccc21)C(C)C.[Pt].

What is the InChIKey of 2-[3-[3-[4-tert-butyl-2-[(3E,5E)-2,8-dimethyl-7-methylidenenona-3,5-dien-5-yl]-6-(2,4,6-trifluorophenyl)phenyl]-2H-benzimidazol-2-id-1-yl]-5-(2-methylphenyl)benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum?

The InChIKey is IGWVUKYHCOZCKA-XDVVTWOPSA-N. The full InChI is InChI=1S/C69H64F3N4O.Pt/c1-42(2)25-26-46(31-45(6)43(3)4)57-34-49(69(10,11)12)35-58(66-59(71)37-50(70)38-60(66)72)67(57)75-41-74(62-23-17-18-24-63(62)75)51-32-47(54-20-14-13-19-44(54)5)33-53(39-51)77-52-27-28-56-55-21-15-16-22-61(55)76(64(56)40-52)65-36-48(29-30-73-65)68(7,8)9;/h13-38,41-43H,6H2,1-5,7-12H3;/q-3;/b26-25+,46-31+;.

What are the key properties of 2-[3-[3-[4-tert-butyl-2-[(3E,5E)-2,8-dimethyl-7-methylidenenona-3,5-dien-5-yl]-6-(2,4,6-trifluorophenyl)phenyl]-2H-benzimidazol-2-id-1-yl]-5-(2-methylphenyl)benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum?

2-[3-[3-[4-tert-butyl-2-[(3E,5E)-2,8-dimethyl-7-methylidenenona-3,5-dien-5-yl]-6-(2,4,6-trifluorophenyl)phenyl]-2H-benzimidazol-2-id-1-yl]-5-(2-methylphenyl)benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum has a molecular weight of 1217.37 g/mol, XLogP of 19.44, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[4-tert-butyl-2-[(3E,5E)-2,8-dimethyl-7-methylidenenona-3,5-dien-5-yl]-6-(2,4,6-trifluorophenyl)phenyl]-2H-benzimidazol-2-id-1-yl]-5-(2-methylphenyl)benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum is sourced from PubChem (CID 172531047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).