2-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium

C31H35F3IrNO2- — CID 153311973

IUPAC2-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.CC(C)(Cc1ccnc(-c2[c-]c3ccccc3c(C3CCCCC3)c2)c1)C(F)(F)F.[Ir]
InChIInChI=1S/C26H27F3N.C5H8O2.Ir/c1-25(2,26(27,28)29)17-18-12-13-30-24(14-18)21-15-20-10-6-7-11-22(20)23(16-21)19-8-4-3-5-9-19;1-4(6)3-5(2)7;/h6-7,10-14,16,19H,3-5,8-9,17H2,1-2H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyKNYICNKNSPTMPC-LWFKIUJUSA-N
MW702.84 g/mol
LogP8.92
Rot. Bonds5

About 2-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium

2-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium (PubChem CID 153311973) has the molecular formula C31H35F3IrNO2- and a molecular weight of 702.84 g/mol. Its IUPAC name is 2-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

Compound Name2-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
PubChem CID153311973
Molecular FormulaC31H35F3IrNO2-
Molecular Weight702.84 g/mol
Exact Mass703.23
IUPAC Name2-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.CC(C)(Cc1ccnc(-c2[c-]c3ccccc3c(C3CCCCC3)c2)c1)C(F)(F)F.[Ir]
InChIInChI=1S/C26H27F3N.C5H8O2.Ir/c1-25(2,26(27,28)29)17-18-12-13-30-24(14-18)21-15-20-10-6-7-11-22(20)23(16-21)19-8-4-3-5-9-19;1-4(6)3-5(2)7;/h6-7,10-14,16,19H,3-5,8-9,17H2,1-2H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyKNYICNKNSPTMPC-LWFKIUJUSA-N
XLogP8.92
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.84
LogP ≤ 58.92
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-cyclohexyl-1H-naphthalen-1-id-2-yl)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine;(Z)-4-hydroxypent-3-en-2-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

(4Z)-4-[4-(2,4-difluorophenyl)-7-hydroxy-1,7-naphthyridin-8-ylidene]-3-methylcyclohexa-2,5-dien-1-one
CID 57399817
(8R,9S,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-6,7,8,9,11,12-hexahydrocyclopenta[a]phenanthren-3-one
CID 68087475
(8S,9S,10R,13S,14S)-10,13-dimethyl-6-methylidene-17-pyridin-3-yl-8,9,11,12,14,15-hexahydro-7H-cyclopenta[a]phenanthren-3-one
CID 68086774
(8R,9S,10R,13S)-6,10,13-trimethyl-17-pyridin-3-yl-6,7,8,9,11,12-hexahydrocyclopenta[a]phenanthren-3-one
CID 68086792
(8S,9S,10R,13S,14S)-6,10,13-trimethyl-17-pyridin-3-yl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one
CID 68087028
(8R,9S,10R,13S)-10,13-dimethyl-6-methylidene-17-pyridin-3-yl-8,9,11,12-tetrahydro-7H-cyclopenta[a]phenanthren-3-one
CID 68087385
(3R,8R,9S,10S,13S,14S)-3-(3-fluoro-2-(pyridin-2-yl)phenyl)-10,13-dimethylhexadecahydro-17H-cyclopenta[a]phenanthren-17-one
CID 170633550
(8S,9S,10R,13S,14S)-17-[5-(difluoromethyl)pyridin-3-yl]-6,10,13-trimethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one
CID 68086934
(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-3-(trifluoromethyl)pyridine
CID 23526356
(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-5-(trifluoromethyl)pyridine
CID 23526357
(Z)-4-hydroxypent-3-en-2-one;platinum;2-[2-(trifluoromethyl)-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]pyridine
CID 57872557
2-(2,4-dimethoxybenzene-6-id-1-yl)-4-[2,4,6-tris(trifluoromethyl)phenyl]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 57872618

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?
The IUPAC name of 2-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium (CID 153311973) is 2-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium.
What is the SMILES notation for 2-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?
The canonical SMILES for 2-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium is CC(=O)/C=C(/C)O.CC(C)(Cc1ccnc(-c2[c-]c3ccccc3c(C3CCCCC3)c2)c1)C(F)(F)F.[Ir].
What is the InChIKey of 2-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?
The InChIKey is KNYICNKNSPTMPC-LWFKIUJUSA-N. The full InChI is InChI=1S/C26H27F3N.C5H8O2.Ir/c1-25(2,26(27,28)29)17-18-12-13-30-24(14-18)21-15-20-10-6-7-11-22(20)23(16-21)19-8-4-3-5-9-19;1-4(6)3-5(2)7;/h6-7,10-14,16,19H,3-5,8-9,17H2,1-2H3;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of 2-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?
2-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 702.84 g/mol, XLogP of 8.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 153311973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).