2-[3-[4-[(6S)-2,6-bis(trifluoromethyl)cyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+)

C40H34F6N4OPt — CID 153416679

IUPAC2-[3-[4-[(6S)-2,6-bis(trifluoromethyl)cyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+)
SMILESCCCCc1ccnc(-n2c3[c-]c(Oc4[c-]c(-n5nc(C)c(C6C(C(F)(F)F)=CCC[C@@H]6C(F)(F)F)c5C)ccc4)ccc3c3ccccc32)c1.[Pt+2]
InChIInChI=1S/C40H34F6N4O.Pt/c1-4-5-10-26-19-20-47-36(21-26)49-34-16-7-6-13-30(34)31-18-17-29(23-35(31)49)51-28-12-8-11-27(22-28)50-25(3)37(24(2)48-50)38-32(39(41,42)43)14-9-15-33(38)40(44,45)46;/h6-8,11-14,16-21,33,38H,4-5,9-10,15H2,1-3H3;/q-2;+2/t33-,38?;/m0./s1
InChIKeyIZPYSLZQRZJWIL-TWMFUNRZSA-N
MW895.80 g/mol
LogP11.26
Rot. Bonds8

About 2-[3-[4-[(6S)-2,6-bis(trifluoromethyl)cyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+)

2-[3-[4-[(6S)-2,6-bis(trifluoromethyl)cyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+) (PubChem CID 153416679) has the molecular formula C40H34F6N4OPt and a molecular weight of 895.80 g/mol. Its IUPAC name is 2-[3-[4-[(6S)-2,6-bis(trifluoromethyl)cyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+).

Molecular Properties

Compound Name2-[3-[4-[(6S)-2,6-bis(trifluoromethyl)cyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+)
PubChem CID153416679
Molecular FormulaC40H34F6N4OPt
Molecular Weight895.80 g/mol
Exact Mass895.23
IUPAC Name2-[3-[4-[(6S)-2,6-bis(trifluoromethyl)cyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+)
SMILESCCCCc1ccnc(-n2c3[c-]c(Oc4[c-]c(-n5nc(C)c(C6C(C(F)(F)F)=CCC[C@@H]6C(F)(F)F)c5C)ccc4)ccc3c3ccccc32)c1.[Pt+2]
InChIInChI=1S/C40H34F6N4O.Pt/c1-4-5-10-26-19-20-47-36(21-26)49-34-16-7-6-13-30(34)31-18-17-29(23-35(31)49)51-28-12-8-11-27(22-28)50-25(3)37(24(2)48-50)38-32(39(41,42)43)14-9-15-33(38)40(44,45)46;/h6-8,11-14,16-21,33,38H,4-5,9-10,15H2,1-3H3;/q-2;+2/t33-,38?;/m0./s1
InChIKeyIZPYSLZQRZJWIL-TWMFUNRZSA-N
XLogP11.26
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.80
LogP ≤ 511.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[4-[(6S)-2,6-bis(trifluoromethyl)cyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-propan-2-yl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+)
CID 153416279
9-(4-butyl-2-pyridinyl)-2-[3-[4-[(6S)-2,6-ditert-butylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylbenzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum(2+)
CID 153417431
2-[3-[4-[(1R,6S)-2,6-bis(trifluoromethyl)cyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-butyl-2-pyridinyl)carbazole
CID 161023846
9-(4-butyl-2-pyridinyl)-2-[3-[4-[(4R,6S)-2,6-ditert-butyl-4-methylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylbenzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum(2+)
CID 153417546
2-[3-[5-tert-butyl-4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3-methylpyrazol-1-yl]-5-propan-2-ylbenzene-2-id-1-yl]oxy-9-(4-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+)
CID 153417334
2-[3-[4-[(6R)-2,6-di(propan-2-yl)cyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylbenzene-2-id-1-yl]oxy-9-(4-propyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+)
CID 153416689
2-[3-tert-butyl-5-[5-tert-butyl-3-methyl-4-[(4R,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]benzene-6-id-1-yl]oxy-9-(4-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+)
CID 153417957
2-[3-[4-[(6R)-2,6-dicyclohexylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methoxy-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+)
CID 153417389
2-[3-tert-butyl-5-[3,5-dimethyl-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]benzene-6-id-1-yl]oxy-9-(4-butyl-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+)
CID 153443069
6-butyl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)benzene-2-id-1-yl]oxy-9-[4-(2-methylpropyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum(2+)
CID 153440718
6-(5,5-dimethylhexyl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)benzene-2-id-1-yl]oxy-9-(4-ethyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+)
CID 153441725
2-[3-[4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-ethylbenzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+)
CID 153416277

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(6S)-2,6-bis(trifluoromethyl)cyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+)?
The IUPAC name of 2-[3-[4-[(6S)-2,6-bis(trifluoromethyl)cyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+) (CID 153416679) is 2-[3-[4-[(6S)-2,6-bis(trifluoromethyl)cyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+).
What is the SMILES notation for 2-[3-[4-[(6S)-2,6-bis(trifluoromethyl)cyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+)?
The canonical SMILES for 2-[3-[4-[(6S)-2,6-bis(trifluoromethyl)cyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+) is CCCCc1ccnc(-n2c3[c-]c(Oc4[c-]c(-n5nc(C)c(C6C(C(F)(F)F)=CCC[C@@H]6C(F)(F)F)c5C)ccc4)ccc3c3ccccc32)c1.[Pt+2].
What is the InChIKey of 2-[3-[4-[(6S)-2,6-bis(trifluoromethyl)cyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+)?
The InChIKey is IZPYSLZQRZJWIL-TWMFUNRZSA-N. The full InChI is InChI=1S/C40H34F6N4O.Pt/c1-4-5-10-26-19-20-47-36(21-26)49-34-16-7-6-13-30(34)31-18-17-29(23-35(31)49)51-28-12-8-11-27(22-28)50-25(3)37(24(2)48-50)38-32(39(41,42)43)14-9-15-33(38)40(44,45)46;/h6-8,11-14,16-21,33,38H,4-5,9-10,15H2,1-3H3;/q-2;+2/t33-,38?;/m0./s1.
What are the key properties of 2-[3-[4-[(6S)-2,6-bis(trifluoromethyl)cyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+)?
2-[3-[4-[(6S)-2,6-bis(trifluoromethyl)cyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+) has a molecular weight of 895.80 g/mol, XLogP of 11.26, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[(6S)-2,6-bis(trifluoromethyl)cyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+) is sourced from PubChem (CID 153416679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).