2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(3,5-diphenylphenyl)-5-(trifluoromethyl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

C51H53F3IrNO2- — CID 164729364

IUPAC2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(3,5-diphenylphenyl)-5-(trifluoromethyl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCC(C)(C)c1cc(-c2cc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)c(C(F)(F)F)cn2)[c-]c2ccccc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C38H29F3N.C13H24O2.Ir/c1-37(2,3)34-22-31(18-27-16-10-11-17-32(27)34)36-23-33(35(24-42-36)38(39,40)41)30-20-28(25-12-6-4-7-13-25)19-29(21-30)26-14-8-5-9-15-26;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-17,19-24H,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyPUSIPVBULJOBEI-DZTQYQPZSA-N
MW961.20 g/mol
LogP14.89
Rot. Bonds11

About 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(3,5-diphenylphenyl)-5-(trifluoromethyl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(3,5-diphenylphenyl)-5-(trifluoromethyl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (PubChem CID 164729364) has the molecular formula C51H53F3IrNO2- and a molecular weight of 961.20 g/mol. Its IUPAC name is 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(3,5-diphenylphenyl)-5-(trifluoromethyl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

Molecular Properties

Compound Name2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(3,5-diphenylphenyl)-5-(trifluoromethyl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
PubChem CID164729364
Molecular FormulaC51H53F3IrNO2-
Molecular Weight961.20 g/mol
Exact Mass961.37
IUPAC Name2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(3,5-diphenylphenyl)-5-(trifluoromethyl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCC(C)(C)c1cc(-c2cc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)c(C(F)(F)F)cn2)[c-]c2ccccc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C38H29F3N.C13H24O2.Ir/c1-37(2,3)34-22-31(18-27-16-10-11-17-32(27)34)36-23-33(35(24-42-36)38(39,40)41)30-20-28(25-12-6-4-7-13-25)19-29(21-30)26-14-8-5-9-15-26;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-17,19-24H,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyPUSIPVBULJOBEI-DZTQYQPZSA-N
XLogP14.89
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500961.20
LogP ≤ 514.89
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

(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
(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
(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
(Z)-4-hydroxypent-3-en-2-one;platinum;2-[2-[2,4,6-tris(trifluoromethyl)phenyl]benzene-6-id-1-yl]pyridine
CID 57872745
(Z)-4-hydroxypent-3-en-2-one;3-phenyl-2-[2-(trifluoromethyl)benzene-6-id-1-yl]pyridine;platinum
CID 57872773
(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;platinum;2-[2-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]pyridine
CID 57872857
(Z)-4-hydroxypent-3-en-2-one;2-(2-phenylbenzene-6-id-1-yl)-3-(trifluoromethyl)pyridine;platinum
CID 57872960
2-[4-[2,6-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzene-6-id-1-yl]pyridine;(Z)-4-hydroxypent-3-en-2-one;platinum
CID 57873001
iridium;1-phenylisoquinoline;(Z)-1,1,1,2,2,3,3,7,7,8,8,9,9,9-tetradecafluoro-6-hydroxynon-5-en-4-one
CID 58351400
(Z)-1,1,1,2,2,3,3-heptafluoro-6-hydroxy-7,7-dimethyloct-5-en-4-one;iridium;1-phenylisoquinoline
CID 58351402
(Z)-4-hydroxypent-3-en-2-one;2-[2-[4-methyl-2,6-bis(trifluoromethyl)phenyl]benzene-6-id-1-yl]pyridine;platinum
CID 58401806
(Z)-4-hydroxypent-3-en-2-one;2-[3-methyl-4-[2-methyl-6-(trifluoromethyl)phenyl]benzene-6-id-1-yl]pyridine;platinum
CID 58401890

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(3,5-diphenylphenyl)-5-(trifluoromethyl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The IUPAC name of 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(3,5-diphenylphenyl)-5-(trifluoromethyl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (CID 164729364) is 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(3,5-diphenylphenyl)-5-(trifluoromethyl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.
What is the SMILES notation for 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(3,5-diphenylphenyl)-5-(trifluoromethyl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The canonical SMILES for 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(3,5-diphenylphenyl)-5-(trifluoromethyl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is CC(C)(C)c1cc(-c2cc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)c(C(F)(F)F)cn2)[c-]c2ccccc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].
What is the InChIKey of 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(3,5-diphenylphenyl)-5-(trifluoromethyl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The InChIKey is PUSIPVBULJOBEI-DZTQYQPZSA-N. The full InChI is InChI=1S/C38H29F3N.C13H24O2.Ir/c1-37(2,3)34-22-31(18-27-16-10-11-17-32(27)34)36-23-33(35(24-42-36)38(39,40)41)30-20-28(25-12-6-4-7-13-25)19-29(21-30)26-14-8-5-9-15-26;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-17,19-24H,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(3,5-diphenylphenyl)-5-(trifluoromethyl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(3,5-diphenylphenyl)-5-(trifluoromethyl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium has a molecular weight of 961.20 g/mol, XLogP of 14.89, 11 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-(3,5-diphenylphenyl)-5-(trifluoromethyl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is sourced from PubChem (CID 164729364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).