2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(3,3-dimethylspiro[5.5]undecan-9-yl)-5,7-dimethylquinoline;iridium;(Z)-6,6,6-trifluoro-5-hydroxy-2,2-dimethylhex-4-en-3-one

C46H57F3IrNO2- — CID 154599248

IUPAC2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(3,3-dimethylspiro[5.5]undecan-9-yl)-5,7-dimethylquinoline;iridium;(Z)-6,6,6-trifluoro-5-hydroxy-2,2-dimethylhex-4-en-3-one
SMILESCC(C)(C)C(=O)/C=C(\O)C(F)(F)F.Cc1cc(C)c2c(C3CCC4(CC3)CCC(C)(C)CC4)cc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nc2c1.[Ir]
InChIInChI=1S/C38H46N.C8H11F3O2.Ir/c1-25-20-26(2)35-31(27-12-14-38(15-13-27)18-16-37(6,7)17-19-38)24-33(39-34(35)21-25)29-22-28-10-8-9-11-30(28)32(23-29)36(3,4)5;1-7(2,3)5(12)4-6(13)8(9,10)11;/h8-11,20-21,23-24,27H,12-19H2,1-7H3;4,13H,1-3H3;/q-1;;/b;6-4-;
InChIKeyJGGAYGKMJISUHD-GONQOWGMSA-N
MW905.18 g/mol
LogP13.62
Rot. Bonds3

About 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(3,3-dimethylspiro[5.5]undecan-9-yl)-5,7-dimethylquinoline;iridium;(Z)-6,6,6-trifluoro-5-hydroxy-2,2-dimethylhex-4-en-3-one

2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(3,3-dimethylspiro[5.5]undecan-9-yl)-5,7-dimethylquinoline;iridium;(Z)-6,6,6-trifluoro-5-hydroxy-2,2-dimethylhex-4-en-3-one (PubChem CID 154599248) has the molecular formula C46H57F3IrNO2- and a molecular weight of 905.18 g/mol. Its IUPAC name is 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(3,3-dimethylspiro[5.5]undecan-9-yl)-5,7-dimethylquinoline;iridium;(Z)-6,6,6-trifluoro-5-hydroxy-2,2-dimethylhex-4-en-3-one.

Molecular Properties

Compound Name2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(3,3-dimethylspiro[5.5]undecan-9-yl)-5,7-dimethylquinoline;iridium;(Z)-6,6,6-trifluoro-5-hydroxy-2,2-dimethylhex-4-en-3-one
PubChem CID154599248
Molecular FormulaC46H57F3IrNO2-
Molecular Weight905.18 g/mol
Exact Mass905.40
IUPAC Name2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(3,3-dimethylspiro[5.5]undecan-9-yl)-5,7-dimethylquinoline;iridium;(Z)-6,6,6-trifluoro-5-hydroxy-2,2-dimethylhex-4-en-3-one
SMILESCC(C)(C)C(=O)/C=C(\O)C(F)(F)F.Cc1cc(C)c2c(C3CCC4(CC3)CCC(C)(C)CC4)cc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nc2c1.[Ir]
InChIInChI=1S/C38H46N.C8H11F3O2.Ir/c1-25-20-26(2)35-31(27-12-14-38(15-13-27)18-16-37(6,7)17-19-38)24-33(39-34(35)21-25)29-22-28-10-8-9-11-30(28)32(23-29)36(3,4)5;1-7(2,3)5(12)4-6(13)8(9,10)11;/h8-11,20-21,23-24,27H,12-19H2,1-7H3;4,13H,1-3H3;/q-1;;/b;6-4-;
InChIKeyJGGAYGKMJISUHD-GONQOWGMSA-N
XLogP13.62
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.18
LogP ≤ 513.62
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

(Z)-4-hydroxypent-3-en-2-one;iridium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoline
CID 57739179
2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium
CID 57739186
(Z)-4-hydroxypent-3-en-2-one;iridium;2-[3-(trifluoromethyl)benzene-6-id-1-yl]quinoline
CID 57739237
(Z)-4-hydroxypent-3-en-2-one;iridium;2-[2-(trifluoromethyl)benzene-6-id-1-yl]quinoline
CID 57739261
(Z)-4-hydroxypent-3-en-2-one;iridium;2-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]quinoline
CID 57944228
(Z)-4-hydroxypent-3-en-2-one;iridium;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]quinoline
CID 58162361
(Z)-4-hydroxypent-3-en-2-one;iridium;4-phenyl-2-[3-[4-(trifluoromethyl)phenyl]benzene-6-id-1-yl]benzo[g]quinoline
CID 59288700
2-[9,9-dimethyl-7-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
CID 59859358
[(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;iridium;2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline
CID 59859365
(Z)-4-hydroxypent-3-en-2-one;iridium;2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline
CID 59859399
4-(1,1,2,2,3,3,4,4,5,5-Decafluorospiro[5.5]undecan-9-yl)-2-(2,3,5-trimethylphenyl)quinoline
CID 130343571
3-[5-Ethyl-9-fluoro-3-(2-fluorophenyl)-5,6-dihydrobenzo[c]acridin-7-yl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 139798875

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(3,3-dimethylspiro[5.5]undecan-9-yl)-5,7-dimethylquinoline;iridium;(Z)-6,6,6-trifluoro-5-hydroxy-2,2-dimethylhex-4-en-3-one?
The IUPAC name of 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(3,3-dimethylspiro[5.5]undecan-9-yl)-5,7-dimethylquinoline;iridium;(Z)-6,6,6-trifluoro-5-hydroxy-2,2-dimethylhex-4-en-3-one (CID 154599248) is 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(3,3-dimethylspiro[5.5]undecan-9-yl)-5,7-dimethylquinoline;iridium;(Z)-6,6,6-trifluoro-5-hydroxy-2,2-dimethylhex-4-en-3-one.
What is the SMILES notation for 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(3,3-dimethylspiro[5.5]undecan-9-yl)-5,7-dimethylquinoline;iridium;(Z)-6,6,6-trifluoro-5-hydroxy-2,2-dimethylhex-4-en-3-one?
The canonical SMILES for 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(3,3-dimethylspiro[5.5]undecan-9-yl)-5,7-dimethylquinoline;iridium;(Z)-6,6,6-trifluoro-5-hydroxy-2,2-dimethylhex-4-en-3-one is CC(C)(C)C(=O)/C=C(\O)C(F)(F)F.Cc1cc(C)c2c(C3CCC4(CC3)CCC(C)(C)CC4)cc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nc2c1.[Ir].
What is the InChIKey of 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(3,3-dimethylspiro[5.5]undecan-9-yl)-5,7-dimethylquinoline;iridium;(Z)-6,6,6-trifluoro-5-hydroxy-2,2-dimethylhex-4-en-3-one?
The InChIKey is JGGAYGKMJISUHD-GONQOWGMSA-N. The full InChI is InChI=1S/C38H46N.C8H11F3O2.Ir/c1-25-20-26(2)35-31(27-12-14-38(15-13-27)18-16-37(6,7)17-19-38)24-33(39-34(35)21-25)29-22-28-10-8-9-11-30(28)32(23-29)36(3,4)5;1-7(2,3)5(12)4-6(13)8(9,10)11;/h8-11,20-21,23-24,27H,12-19H2,1-7H3;4,13H,1-3H3;/q-1;;/b;6-4-;.
What are the key properties of 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(3,3-dimethylspiro[5.5]undecan-9-yl)-5,7-dimethylquinoline;iridium;(Z)-6,6,6-trifluoro-5-hydroxy-2,2-dimethylhex-4-en-3-one?
2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(3,3-dimethylspiro[5.5]undecan-9-yl)-5,7-dimethylquinoline;iridium;(Z)-6,6,6-trifluoro-5-hydroxy-2,2-dimethylhex-4-en-3-one has a molecular weight of 905.18 g/mol, XLogP of 13.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(3,3-dimethylspiro[5.5]undecan-9-yl)-5,7-dimethylquinoline;iridium;(Z)-6,6,6-trifluoro-5-hydroxy-2,2-dimethylhex-4-en-3-one is sourced from PubChem (CID 154599248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).