2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethyl-4-spiro[4.5]decan-8-ylquinoline;(Z)-1-cyclohexyl-4,4,4-trifluoro-3-hydroxybut-2-en-1-one;iridium

C45H53F3IrNO2- — CID 154599251

IUPAC2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethyl-4-spiro[4.5]decan-8-ylquinoline;(Z)-1-cyclohexyl-4,4,4-trifluoro-3-hydroxybut-2-en-1-one;iridium
SMILESCc1cc(C)c2c(C3CCC4(CCCC4)CC3)cc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nc2c1.O=C(/C=C(\O)C(F)(F)F)C1CCCCC1.[Ir]
InChIInChI=1S/C35H40N.C10H13F3O2.Ir/c1-23-18-24(2)33-29(25-12-16-35(17-13-25)14-8-9-15-35)22-31(36-32(33)19-23)27-20-26-10-6-7-11-28(26)30(21-27)34(3,4)5;11-10(12,13)9(15)6-8(14)7-4-2-1-3-5-7;/h6-7,10-11,18-19,21-22,25H,8-9,12-17H2,1-5H3;6-7,15H,1-5H2;/q-1;;/b;9-6-;
InChIKeyGHJXQLTYXQYWHV-FIOJASIISA-N
MW889.13 g/mol
LogP13.13
Rot. Bonds4

About 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethyl-4-spiro[4.5]decan-8-ylquinoline;(Z)-1-cyclohexyl-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[4.5]decan-8-ylquinoline;(Z)-1-cyclohexyl-4,4,4-trifluoro-3-hydroxybut-2-en-1-one;iridium (PubChem CID 154599251) has the molecular formula C45H53F3IrNO2- and a molecular weight of 889.13 g/mol. Its IUPAC name is 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethyl-4-spiro[4.5]decan-8-ylquinoline;(Z)-1-cyclohexyl-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[4.5]decan-8-ylquinoline;(Z)-1-cyclohexyl-4,4,4-trifluoro-3-hydroxybut-2-en-1-one;iridium
PubChem CID154599251
Molecular FormulaC45H53F3IrNO2-
Molecular Weight889.13 g/mol
Exact Mass889.37
IUPAC Name2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethyl-4-spiro[4.5]decan-8-ylquinoline;(Z)-1-cyclohexyl-4,4,4-trifluoro-3-hydroxybut-2-en-1-one;iridium
SMILESCc1cc(C)c2c(C3CCC4(CCCC4)CC3)cc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nc2c1.O=C(/C=C(\O)C(F)(F)F)C1CCCCC1.[Ir]
InChIInChI=1S/C35H40N.C10H13F3O2.Ir/c1-23-18-24(2)33-29(25-12-16-35(17-13-25)14-8-9-15-35)22-31(36-32(33)19-23)27-20-26-10-6-7-11-28(26)30(21-27)34(3,4)5;11-10(12,13)9(15)6-8(14)7-4-2-1-3-5-7;/h6-7,10-11,18-19,21-22,25H,8-9,12-17H2,1-5H3;6-7,15H,1-5H2;/q-1;;/b;9-6-;
InChIKeyGHJXQLTYXQYWHV-FIOJASIISA-N
XLogP13.13
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.13
LogP ≤ 513.13
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[4.5]decan-8-ylquinoline;(Z)-1-cyclohexyl-4,4,4-trifluoro-3-hydroxybut-2-en-1-one;iridium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
2-(3,5-Dimethylbenzene-6-id-1-yl)-5-(4,4,4-trifluoro-3-methylbutyl)quinoline;6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 147701210
CID 153466574
CID 153466574
CID 153466579
CID 153466579

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethyl-4-spiro[4.5]decan-8-ylquinoline;(Z)-1-cyclohexyl-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[4.5]decan-8-ylquinoline;(Z)-1-cyclohexyl-4,4,4-trifluoro-3-hydroxybut-2-en-1-one;iridium (CID 154599251) is 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethyl-4-spiro[4.5]decan-8-ylquinoline;(Z)-1-cyclohexyl-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[4.5]decan-8-ylquinoline;(Z)-1-cyclohexyl-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[4.5]decan-8-ylquinoline;(Z)-1-cyclohexyl-4,4,4-trifluoro-3-hydroxybut-2-en-1-one;iridium is Cc1cc(C)c2c(C3CCC4(CCCC4)CC3)cc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nc2c1.O=C(/C=C(\O)C(F)(F)F)C1CCCCC1.[Ir].
What is the InChIKey of 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethyl-4-spiro[4.5]decan-8-ylquinoline;(Z)-1-cyclohexyl-4,4,4-trifluoro-3-hydroxybut-2-en-1-one;iridium?
The InChIKey is GHJXQLTYXQYWHV-FIOJASIISA-N. The full InChI is InChI=1S/C35H40N.C10H13F3O2.Ir/c1-23-18-24(2)33-29(25-12-16-35(17-13-25)14-8-9-15-35)22-31(36-32(33)19-23)27-20-26-10-6-7-11-28(26)30(21-27)34(3,4)5;11-10(12,13)9(15)6-8(14)7-4-2-1-3-5-7;/h6-7,10-11,18-19,21-22,25H,8-9,12-17H2,1-5H3;6-7,15H,1-5H2;/q-1;;/b;9-6-;.
What are the key properties of 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethyl-4-spiro[4.5]decan-8-ylquinoline;(Z)-1-cyclohexyl-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[4.5]decan-8-ylquinoline;(Z)-1-cyclohexyl-4,4,4-trifluoro-3-hydroxybut-2-en-1-one;iridium has a molecular weight of 889.13 g/mol, XLogP of 13.13, 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[4.5]decan-8-ylquinoline;(Z)-1-cyclohexyl-4,4,4-trifluoro-3-hydroxybut-2-en-1-one;iridium is sourced from PubChem (CID 154599251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).