2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethyl-4-spiro[5.5]undecan-3-ylquinoline;(Z)-1-(4,4-dimethylcyclohexyl)-4,4,4-trifluoro-3-hydroxybut-2-en-1-one;iridium

C48H59F3IrNO2- — CID 154599264

IUPAC2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethyl-4-spiro[5.5]undecan-3-ylquinoline;(Z)-1-(4,4-dimethylcyclohexyl)-4,4,4-trifluoro-3-hydroxybut-2-en-1-one;iridium
SMILESCC1(C)CCC(C(=O)/C=C(\O)C(F)(F)F)CC1.Cc1cc(C)c2c(C3CCC4(CCCCC4)CC3)cc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nc2c1.[Ir]
InChIInChI=1S/C36H42N.C12H17F3O2.Ir/c1-24-19-25(2)34-30(26-13-17-36(18-14-26)15-9-6-10-16-36)23-32(37-33(34)20-24)28-21-27-11-7-8-12-29(27)31(22-28)35(3,4)5;1-11(2)5-3-8(4-6-11)9(16)7-10(17)12(13,14)15;/h7-8,11-12,19-20,22-23,26H,6,9-10,13-18H2,1-5H3;7-8,17H,3-6H2,1-2H3;/q-1;;/b;10-7-;
InChIKeyLRROUGHEFPLMLM-YAJOTRLJSA-N
MW931.22 g/mol
LogP14.15
Rot. Bonds4

About 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethyl-4-spiro[5.5]undecan-3-ylquinoline;(Z)-1-(4,4-dimethylcyclohexyl)-4,4,4-trifluoro-3-hydroxybut-2-en-1-one;iridium

2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethyl-4-spiro[5.5]undecan-3-ylquinoline;(Z)-1-(4,4-dimethylcyclohexyl)-4,4,4-trifluoro-3-hydroxybut-2-en-1-one;iridium (PubChem CID 154599264) has the molecular formula C48H59F3IrNO2- and a molecular weight of 931.22 g/mol. Its IUPAC name is 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethyl-4-spiro[5.5]undecan-3-ylquinoline;(Z)-1-(4,4-dimethylcyclohexyl)-4,4,4-trifluoro-3-hydroxybut-2-en-1-one;iridium.

Molecular Properties

Compound Name2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethyl-4-spiro[5.5]undecan-3-ylquinoline;(Z)-1-(4,4-dimethylcyclohexyl)-4,4,4-trifluoro-3-hydroxybut-2-en-1-one;iridium
PubChem CID154599264
Molecular FormulaC48H59F3IrNO2-
Molecular Weight931.22 g/mol
Exact Mass931.41
IUPAC Name2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethyl-4-spiro[5.5]undecan-3-ylquinoline;(Z)-1-(4,4-dimethylcyclohexyl)-4,4,4-trifluoro-3-hydroxybut-2-en-1-one;iridium
SMILESCC1(C)CCC(C(=O)/C=C(\O)C(F)(F)F)CC1.Cc1cc(C)c2c(C3CCC4(CCCCC4)CC3)cc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nc2c1.[Ir]
InChIInChI=1S/C36H42N.C12H17F3O2.Ir/c1-24-19-25(2)34-30(26-13-17-36(18-14-26)15-9-6-10-16-36)23-32(37-33(34)20-24)28-21-27-11-7-8-12-29(27)31(22-28)35(3,4)5;1-11(2)5-3-8(4-6-11)9(16)7-10(17)12(13,14)15;/h7-8,11-12,19-20,22-23,26H,6,9-10,13-18H2,1-5H3;7-8,17H,3-6H2,1-2H3;/q-1;;/b;10-7-;
InChIKeyLRROUGHEFPLMLM-YAJOTRLJSA-N
XLogP14.15
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500931.22
LogP ≤ 514.15
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'}

Analyze 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethyl-4-spiro[5.5]undecan-3-ylquinoline;(Z)-1-(4,4-dimethylcyclohexyl)-4,4,4-trifluoro-3-hydroxybut-2-en-1-one;iridium with MolForge

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Related Compounds

(8-Methylacridin-4-yl)-[4-(trifluoromethyl)phenyl]methanone
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CID 10365454
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;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
2-[7-(Trifluoromethyl)quinolin-2-yl]cyclopenta[b]naphthalene-1,3-dione
CID 68359348
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
ethane;methanamine;1-methyl-4-(4-methylheptan-4-yl)benzene;(Z)-4-methyl-3-[(E)-2-[8-methyl-2-(trifluoromethyl)quinolin-5-yl]prop-1-enyl]hex-3-en-2-one
CID 143146853
2-[(1Z)-1-[2,4-dimethyl-5-(trifluoromethyl)phenyl]-2,3-dimethylbuta-1,3-dienyl]cyclohexa-2,4-dien-1-one;3-ethyl-2-methylquinoline;methane;2-methylbut-1-ene;propane
CID 143773543
3-naphthalen-2-yl-1-[(6R)-2-(1,1,1-trifluoro-2-methylpropan-2-yl)-5,6,7,8-tetrahydroquinolin-6-yl]butan-1-one
CID 143832906

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethyl-4-spiro[5.5]undecan-3-ylquinoline;(Z)-1-(4,4-dimethylcyclohexyl)-4,4,4-trifluoro-3-hydroxybut-2-en-1-one;iridium?
The IUPAC name of 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethyl-4-spiro[5.5]undecan-3-ylquinoline;(Z)-1-(4,4-dimethylcyclohexyl)-4,4,4-trifluoro-3-hydroxybut-2-en-1-one;iridium (CID 154599264) is 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethyl-4-spiro[5.5]undecan-3-ylquinoline;(Z)-1-(4,4-dimethylcyclohexyl)-4,4,4-trifluoro-3-hydroxybut-2-en-1-one;iridium.
What is the SMILES notation for 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethyl-4-spiro[5.5]undecan-3-ylquinoline;(Z)-1-(4,4-dimethylcyclohexyl)-4,4,4-trifluoro-3-hydroxybut-2-en-1-one;iridium?
The canonical SMILES for 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethyl-4-spiro[5.5]undecan-3-ylquinoline;(Z)-1-(4,4-dimethylcyclohexyl)-4,4,4-trifluoro-3-hydroxybut-2-en-1-one;iridium is CC1(C)CCC(C(=O)/C=C(\O)C(F)(F)F)CC1.Cc1cc(C)c2c(C3CCC4(CCCCC4)CC3)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)-5,7-dimethyl-4-spiro[5.5]undecan-3-ylquinoline;(Z)-1-(4,4-dimethylcyclohexyl)-4,4,4-trifluoro-3-hydroxybut-2-en-1-one;iridium?
The InChIKey is LRROUGHEFPLMLM-YAJOTRLJSA-N. The full InChI is InChI=1S/C36H42N.C12H17F3O2.Ir/c1-24-19-25(2)34-30(26-13-17-36(18-14-26)15-9-6-10-16-36)23-32(37-33(34)20-24)28-21-27-11-7-8-12-29(27)31(22-28)35(3,4)5;1-11(2)5-3-8(4-6-11)9(16)7-10(17)12(13,14)15;/h7-8,11-12,19-20,22-23,26H,6,9-10,13-18H2,1-5H3;7-8,17H,3-6H2,1-2H3;/q-1;;/b;10-7-;.
What are the key properties of 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethyl-4-spiro[5.5]undecan-3-ylquinoline;(Z)-1-(4,4-dimethylcyclohexyl)-4,4,4-trifluoro-3-hydroxybut-2-en-1-one;iridium?
2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethyl-4-spiro[5.5]undecan-3-ylquinoline;(Z)-1-(4,4-dimethylcyclohexyl)-4,4,4-trifluoro-3-hydroxybut-2-en-1-one;iridium has a molecular weight of 931.22 g/mol, XLogP of 14.15, 4 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)-5,7-dimethyl-4-spiro[5.5]undecan-3-ylquinoline;(Z)-1-(4,4-dimethylcyclohexyl)-4,4,4-trifluoro-3-hydroxybut-2-en-1-one;iridium is sourced from PubChem (CID 154599264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).