1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinoline;(Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium

C40H51F3IrNO2- — CID 153484552

IUPAC1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinoline;(Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium
SMILESCc1[c-]c(-c2nccc3cc(CC(C)(C)C(F)(F)F)ccc23)cc(C(C)(C)C)c1.O=C(/C=C(\O)C1CCCCC1)C1CCCCC1.[Ir]
InChIInChI=1S/C25H27F3N.C15H24O2.Ir/c1-16-11-19(14-20(12-16)23(2,3)4)22-21-8-7-17(13-18(21)9-10-29-22)15-24(5,6)25(26,27)28;16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;/h7-10,12-14H,15H2,1-6H3;11-13,16H,1-10H2;/q-1;;/b;14-11-;
InChIKeyNPPIZYMWGAMICS-CKWHXWLXSA-N
MW827.06 g/mol
LogP11.59
Rot. Bonds6

About 1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinoline;(Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium

1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinoline;(Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium (PubChem CID 153484552) has the molecular formula C40H51F3IrNO2- and a molecular weight of 827.06 g/mol. Its IUPAC name is 1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinoline;(Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium.

Molecular Properties

Compound Name1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinoline;(Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium
PubChem CID153484552
Molecular FormulaC40H51F3IrNO2-
Molecular Weight827.06 g/mol
Exact Mass827.35
IUPAC Name1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinoline;(Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium
SMILESCc1[c-]c(-c2nccc3cc(CC(C)(C)C(F)(F)F)ccc23)cc(C(C)(C)C)c1.O=C(/C=C(\O)C1CCCCC1)C1CCCCC1.[Ir]
InChIInChI=1S/C25H27F3N.C15H24O2.Ir/c1-16-11-19(14-20(12-16)23(2,3)4)22-21-8-7-17(13-18(21)9-10-29-22)15-24(5,6)25(26,27)28;16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;/h7-10,12-14H,15H2,1-6H3;11-13,16H,1-10H2;/q-1;;/b;14-11-;
InChIKeyNPPIZYMWGAMICS-CKWHXWLXSA-N
XLogP11.59
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.06
LogP ≤ 511.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(8S,11R,13S,14S,16R,17S)-17-(cyclopropanecarbonyl)-13,16-dimethyl-11-(4-quinolin-3-ylphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 44451259
(8S,9S,10R,13S,14S,17E)-4-hydroxy-10,13-dimethyl-17-(pyridin-2-ylmethylidene)-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 70686080
US11124537, Table 3.28.1
CID 129304745
US11124537, Table 3.29.1
CID 129304849
1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-isoquinolin-1-ylethanone
CID 117663835
2-[[5-(4-Fluorophenyl)quinolin-8-yl]methyl]-3-hydroxycyclohex-2-en-1-one
CID 176430029
2-[1-[4-(Trifluoromethyl)phenyl]isoquinolin-5-yl]acetic acid
CID 12851873
(11R,13S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-(2-pyridin-2-ylethyl)phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 50995243
(11R,13S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-(2-pyridin-3-ylethyl)phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 50995437
(11R,13S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-(2-pyridin-4-ylethyl)phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 50995608
(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-[(E)-2-pyridin-2-ylethenyl]phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 50995794
(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-[(E)-2-pyridin-3-ylethenyl]phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 50995795

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinoline;(Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium?
The IUPAC name of 1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinoline;(Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium (CID 153484552) is 1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinoline;(Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium.
What is the SMILES notation for 1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinoline;(Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium?
The canonical SMILES for 1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinoline;(Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium is Cc1[c-]c(-c2nccc3cc(CC(C)(C)C(F)(F)F)ccc23)cc(C(C)(C)C)c1.O=C(/C=C(\O)C1CCCCC1)C1CCCCC1.[Ir].
What is the InChIKey of 1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinoline;(Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium?
The InChIKey is NPPIZYMWGAMICS-CKWHXWLXSA-N. The full InChI is InChI=1S/C25H27F3N.C15H24O2.Ir/c1-16-11-19(14-20(12-16)23(2,3)4)22-21-8-7-17(13-18(21)9-10-29-22)15-24(5,6)25(26,27)28;16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;/h7-10,12-14H,15H2,1-6H3;11-13,16H,1-10H2;/q-1;;/b;14-11-;.
What are the key properties of 1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinoline;(Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium?
1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinoline;(Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium has a molecular weight of 827.06 g/mol, XLogP of 11.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinoline;(Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium is sourced from PubChem (CID 153484552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).