2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-methyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-1H-carbazol-1-ide;platinum

C52H44F3N4OPt-3 — CID 164727412

IUPAC2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-methyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-1H-carbazol-1-ide;platinum
SMILESCc1cc(-n2c3[c-]c(Oc4[c-]c(N5[CH-]N(c6cc(C(C)(C)C)cc(C(C)(C)C)c6)c6ccccc65)ccc4)ccc3c3ccccc32)ncc1-c1cccc(C(F)(F)F)c1.[Pt]
InChIInChI=1S/C52H44F3N4O.Pt/c1-33-24-49(56-31-44(33)34-14-12-15-35(25-34)52(53,54)55)59-45-19-9-8-18-42(45)43-23-22-41(30-48(43)59)60-40-17-13-16-38(29-40)57-32-58(47-21-11-10-20-46(47)57)39-27-36(50(2,3)4)26-37(28-39)51(5,6)7;/h8-28,31-32H,1-7H3;/q-3;
InChIKeyLACJKOKBKKBQFU-UHFFFAOYSA-N
MW993.02 g/mol
LogP14.57
Rot. Bonds6

About 2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-methyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-1H-carbazol-1-ide;platinum

2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-methyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-1H-carbazol-1-ide;platinum (PubChem CID 164727412) has the molecular formula C52H44F3N4OPt-3 and a molecular weight of 993.02 g/mol. Its IUPAC name is 2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-methyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-1H-carbazol-1-ide;platinum.

Molecular Properties

Compound Name2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-methyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-1H-carbazol-1-ide;platinum
PubChem CID164727412
Molecular FormulaC52H44F3N4OPt-3
Molecular Weight993.02 g/mol
Exact Mass992.31
IUPAC Name2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-methyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-1H-carbazol-1-ide;platinum
SMILESCc1cc(-n2c3[c-]c(Oc4[c-]c(N5[CH-]N(c6cc(C(C)(C)C)cc(C(C)(C)C)c6)c6ccccc65)ccc4)ccc3c3ccccc32)ncc1-c1cccc(C(F)(F)F)c1.[Pt]
InChIInChI=1S/C52H44F3N4O.Pt/c1-33-24-49(56-31-44(33)34-14-12-15-35(25-34)52(53,54)55)59-45-19-9-8-18-42(45)43-23-22-41(30-48(43)59)60-40-17-13-16-38(29-40)57-32-58(47-21-11-10-20-46(47)57)39-27-36(50(2,3)4)26-37(28-39)51(5,6)7;/h8-28,31-32H,1-7H3;/q-3;
InChIKeyLACJKOKBKKBQFU-UHFFFAOYSA-N
XLogP14.57
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500993.02
LogP ≤ 514.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-methyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-1H-carbazol-1-ide;platinum?
The IUPAC name of 2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-methyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-1H-carbazol-1-ide;platinum (CID 164727412) is 2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-methyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-1H-carbazol-1-ide;platinum.
What is the SMILES notation for 2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-methyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-1H-carbazol-1-ide;platinum?
The canonical SMILES for 2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-methyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-1H-carbazol-1-ide;platinum is Cc1cc(-n2c3[c-]c(Oc4[c-]c(N5[CH-]N(c6cc(C(C)(C)C)cc(C(C)(C)C)c6)c6ccccc65)ccc4)ccc3c3ccccc32)ncc1-c1cccc(C(F)(F)F)c1.[Pt].
What is the InChIKey of 2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-methyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-1H-carbazol-1-ide;platinum?
The InChIKey is LACJKOKBKKBQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H44F3N4O.Pt/c1-33-24-49(56-31-44(33)34-14-12-15-35(25-34)52(53,54)55)59-45-19-9-8-18-42(45)43-23-22-41(30-48(43)59)60-40-17-13-16-38(29-40)57-32-58(47-21-11-10-20-46(47)57)39-27-36(50(2,3)4)26-37(28-39)51(5,6)7;/h8-28,31-32H,1-7H3;/q-3;.
What are the key properties of 2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-methyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-1H-carbazol-1-ide;platinum?
2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-methyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-1H-carbazol-1-ide;platinum has a molecular weight of 993.02 g/mol, XLogP of 14.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-methyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-1H-carbazol-1-ide;platinum is sourced from PubChem (CID 164727412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).