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

C44H42F6N4OPt — CID 153417550

IUPAC2-[3-[4-[(6S)-2,6-bis(trifluoromethyl)cyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-tert-butylbenzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+)
SMILESCc1nn(-c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(C(C)(C)C)ccn3)cc(C(C)(C)C)c2)c(C)c1C1C(C(F)(F)F)=CCC[C@@H]1C(F)(F)F.[Pt+2]
InChIInChI=1S/C44H42F6N4O.Pt/c1-25-39(40-34(43(45,46)47)13-11-14-35(40)44(48,49)50)26(2)54(52-25)29-20-28(42(6,7)8)21-31(23-29)55-30-16-17-33-32-12-9-10-15-36(32)53(37(33)24-30)38-22-27(18-19-51-38)41(3,4)5;/h9-10,12-13,15-22,35,40H,11,14H2,1-8H3;/q-2;+2/t35-,40?;/m0./s1
InChIKeyLZXSPBGNEOCGNH-BEGHAFIJSA-N
MW951.91 g/mol
LogP12.51
Rot. Bonds5

About 2-[3-[4-[(6S)-2,6-bis(trifluoromethyl)cyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-tert-butylbenzene-2-id-1-yl]oxy-9-(4-tert-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]-5-tert-butylbenzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+) (PubChem CID 153417550) has the molecular formula C44H42F6N4OPt and a molecular weight of 951.91 g/mol. Its IUPAC name is 2-[3-[4-[(6S)-2,6-bis(trifluoromethyl)cyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-tert-butylbenzene-2-id-1-yl]oxy-9-(4-tert-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]-5-tert-butylbenzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+)
PubChem CID153417550
Molecular FormulaC44H42F6N4OPt
Molecular Weight951.91 g/mol
Exact Mass951.29
IUPAC Name2-[3-[4-[(6S)-2,6-bis(trifluoromethyl)cyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-tert-butylbenzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+)
SMILESCc1nn(-c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(C(C)(C)C)ccn3)cc(C(C)(C)C)c2)c(C)c1C1C(C(F)(F)F)=CCC[C@@H]1C(F)(F)F.[Pt+2]
InChIInChI=1S/C44H42F6N4O.Pt/c1-25-39(40-34(43(45,46)47)13-11-14-35(40)44(48,49)50)26(2)54(52-25)29-20-28(42(6,7)8)21-31(23-29)55-30-16-17-33-32-12-9-10-15-36(32)53(37(33)24-30)38-22-27(18-19-51-38)41(3,4)5;/h9-10,12-13,15-22,35,40H,11,14H2,1-8H3;/q-2;+2/t35-,40?;/m0./s1
InChIKeyLZXSPBGNEOCGNH-BEGHAFIJSA-N
XLogP12.51
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500951.91
LogP ≤ 512.51
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

platinum(2+);2-pyrazol-1-yl-9-[9-[4-(trifluoromethyl)-2-pyridinyl]-1H-carbazol-1-id-2-yl]-1H-carbazol-1-ide
CID 140742601
2-[3-(3,5-dimethylpyrazol-1-yl)benzene-2-id-1-yl]oxy-9-[4-(trifluoromethyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum(2+)
CID 140742611
2,7-bis[(9-pyridin-2-yl-1H-carbazol-1-id-2-yl)oxy]-9-[5-(trifluoromethyl)pyrimidin-2-yl]-1,8-dihydrocarbazole-1,8-diide;bis(platinum(2+))
CID 145760911
2,7-bis[[4-(1,1,2,2,2-pentafluoroethyl)-9-pyridin-2-yl-1H-carbazol-1-id-2-yl]oxy]-9-pyrimidin-2-yl-1,8-dihydrocarbazole-1,8-diide;bis(platinum(2+))
CID 145760985
2,7-bis[[9-pyridin-2-yl-4-(2,2,2-trifluoroethyl)-1H-carbazol-1-id-2-yl]oxy]-9-pyrimidin-2-yl-1,8-dihydrocarbazole-1,8-diide;bis(platinum(2+))
CID 145761007
2,7-bis[(9-pyridin-2-yl-1H-carbazol-1-id-2-yl)oxy]-9-[6-(trifluoromethyl)-1,2,4,5-tetrazin-3-yl]-1,8-dihydrocarbazole-1,8-diide;bis(platinum(2+))
CID 145761050
2-[3-[4-[2,6-bis(trifluoromethyl)phenyl]pyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-propan-2-yl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+)
CID 153412849
2-[3-[4-[2,6-bis(trifluoromethyl)phenyl]pyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+)
CID 153413219
2-[3-[4-[2,6-bis(trifluoromethyl)phenyl]pyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+)
CID 153413287
2-[3-fluoro-5-[4-[3,4,5-trimethyl-2,6-bis(trifluoromethyl)phenyl]pyrazol-1-yl]benzene-6-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+)
CID 153413321
9-(4-methyl-2-pyridinyl)-2-[3-[4-[3,4,5-trimethyl-2,6-bis(trifluoromethyl)phenyl]pyrazol-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum(2+)
CID 153413451
2-[3-[4-[4-methyl-2,6-bis(trifluoromethyl)phenyl]pyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-propan-2-yl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+)
CID 153413514

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]-5-tert-butylbenzene-2-id-1-yl]oxy-9-(4-tert-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]-5-tert-butylbenzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+) (CID 153417550) is 2-[3-[4-[(6S)-2,6-bis(trifluoromethyl)cyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-tert-butylbenzene-2-id-1-yl]oxy-9-(4-tert-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]-5-tert-butylbenzene-2-id-1-yl]oxy-9-(4-tert-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]-5-tert-butylbenzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+) is Cc1nn(-c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(C(C)(C)C)ccn3)cc(C(C)(C)C)c2)c(C)c1C1C(C(F)(F)F)=CCC[C@@H]1C(F)(F)F.[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]-5-tert-butylbenzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+)?
The InChIKey is LZXSPBGNEOCGNH-BEGHAFIJSA-N. The full InChI is InChI=1S/C44H42F6N4O.Pt/c1-25-39(40-34(43(45,46)47)13-11-14-35(40)44(48,49)50)26(2)54(52-25)29-20-28(42(6,7)8)21-31(23-29)55-30-16-17-33-32-12-9-10-15-36(32)53(37(33)24-30)38-22-27(18-19-51-38)41(3,4)5;/h9-10,12-13,15-22,35,40H,11,14H2,1-8H3;/q-2;+2/t35-,40?;/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]-5-tert-butylbenzene-2-id-1-yl]oxy-9-(4-tert-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]-5-tert-butylbenzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+) has a molecular weight of 951.91 g/mol, XLogP of 12.51, 5 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]-5-tert-butylbenzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+) is sourced from PubChem (CID 153417550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).