2-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-4-methylpyridine;(Z)-4-hydroxypent-3-en-2-one;iridium

C27H30IrNO2- — CID 153311980

IUPAC2-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-4-methylpyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.Cc1ccnc(-c2[c-]c3ccccc3c(C3CCCCC3)c2)c1.[Ir]
InChIInChI=1S/C22H22N.C5H8O2.Ir/c1-16-11-12-23-22(13-16)19-14-18-9-5-6-10-20(18)21(15-19)17-7-3-2-4-8-17;1-4(6)3-5(2)7;/h5-6,9-13,15,17H,2-4,7-8H2,1H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyVIYISANBZJYQSW-LWFKIUJUSA-N
MW592.76 g/mol
LogP7.09
Rot. Bonds3

About 2-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-4-methylpyridine;(Z)-4-hydroxypent-3-en-2-one;iridium

2-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-4-methylpyridine;(Z)-4-hydroxypent-3-en-2-one;iridium (PubChem CID 153311980) has the molecular formula C27H30IrNO2- and a molecular weight of 592.76 g/mol. Its IUPAC name is 2-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-4-methylpyridine;(Z)-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

Compound Name2-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-4-methylpyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
PubChem CID153311980
Molecular FormulaC27H30IrNO2-
Molecular Weight592.76 g/mol
Exact Mass593.19
IUPAC Name2-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-4-methylpyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.Cc1ccnc(-c2[c-]c3ccccc3c(C3CCCCC3)c2)c1.[Ir]
InChIInChI=1S/C22H22N.C5H8O2.Ir/c1-16-11-12-23-22(13-16)19-14-18-9-5-6-10-20(18)21(15-19)17-7-3-2-4-8-17;1-4(6)3-5(2)7;/h5-6,9-13,15,17H,2-4,7-8H2,1H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyVIYISANBZJYQSW-LWFKIUJUSA-N
XLogP7.09
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.76
LogP ≤ 57.09
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;trimethyl-[3-methyl-4-[2-(4-methyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]phenyl]germane
CID 171764412
5-cyclobutyl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;5-cycloheptyl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;5-cyclohexyl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;5-cyclopentyl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium)
CID 158485270
(Z)-4-hydroxypent-3-en-2-one;iridium;trimethyl-[4-[2-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]phenyl]germane
CID 171764485
(Z)-4-hydroxypent-3-en-2-one;iridium;trimethyl-[4-[2-(4-methyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-3-(trifluoromethyl)phenyl]germane
CID 171764495
1-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)-8-methyl-[1]benzoselenolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 167427506
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(cyclopentylmethyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 156665195
[4-[5-fluoro-2-(4-methyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]phenyl]-trimethylgermane;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 171764468
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methylbenzo[f]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 176751489
7-fluoro-4-(4-isocyano-1H-naphthalen-1-id-2-yl)benzo[f]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 177293361
2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-(4-phenylphenyl)pyridine;(Z)-4-hydroxypent-3-en-2-one;platinum
CID 170539469
(Z)-4-hydroxypent-3-en-2-one;iridium;3-(5-trimethylgermylisoquinolin-1-yl)-4H-naphthalen-4-ide-1-carbonitrile
CID 176878573
(Z)-4-hydroxypent-3-en-2-one;iridium;4-(4-methyl-2-pyridinyl)-6,7,8,9-tetrahydro-3H-[1]benzofuro[3,2-c]pyridin-3-ide
CID 170518791

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-4-methylpyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?
The IUPAC name of 2-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-4-methylpyridine;(Z)-4-hydroxypent-3-en-2-one;iridium (CID 153311980) is 2-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-4-methylpyridine;(Z)-4-hydroxypent-3-en-2-one;iridium.
What is the SMILES notation for 2-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-4-methylpyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?
The canonical SMILES for 2-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-4-methylpyridine;(Z)-4-hydroxypent-3-en-2-one;iridium is CC(=O)/C=C(/C)O.Cc1ccnc(-c2[c-]c3ccccc3c(C3CCCCC3)c2)c1.[Ir].
What is the InChIKey of 2-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-4-methylpyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?
The InChIKey is VIYISANBZJYQSW-LWFKIUJUSA-N. The full InChI is InChI=1S/C22H22N.C5H8O2.Ir/c1-16-11-12-23-22(13-16)19-14-18-9-5-6-10-20(18)21(15-19)17-7-3-2-4-8-17;1-4(6)3-5(2)7;/h5-6,9-13,15,17H,2-4,7-8H2,1H3;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-methylpyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?
2-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-4-methylpyridine;(Z)-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 592.76 g/mol, XLogP of 7.09, 3 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-methylpyridine;(Z)-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 153311980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).