2-(3,5-dimethylbenzene-6-id-1-yl)-5-methylquinoline;8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium

C28H30IrNO2- — CID 170527246

IUPAC2-(3,5-dimethylbenzene-6-id-1-yl)-5-methylquinoline;8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium
SMILESCc1[c-]c(-c2ccc3c(C)cccc3n2)cc(C)c1.O=C1CCCC2CCCC(O)=C12.[Ir]
InChIInChI=1S/C18H16N.C10H14O2.Ir/c1-12-9-13(2)11-15(10-12)17-8-7-16-14(3)5-4-6-18(16)19-17;11-8-5-1-3-7-4-2-6-9(12)10(7)8;/h4-10H,1-3H3;7,11H,1-6H2;/q-1;;
InChIKeyCTTBIVQJCKLWSI-UHFFFAOYSA-N
MW604.77 g/mol
LogP6.98
Rot. Bonds1

About 2-(3,5-dimethylbenzene-6-id-1-yl)-5-methylquinoline;8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium

2-(3,5-dimethylbenzene-6-id-1-yl)-5-methylquinoline;8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium (PubChem CID 170527246) has the molecular formula C28H30IrNO2- and a molecular weight of 604.77 g/mol. Its IUPAC name is 2-(3,5-dimethylbenzene-6-id-1-yl)-5-methylquinoline;8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium.

Molecular Properties

Compound Name2-(3,5-dimethylbenzene-6-id-1-yl)-5-methylquinoline;8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium
PubChem CID170527246
Molecular FormulaC28H30IrNO2-
Molecular Weight604.77 g/mol
Exact Mass605.19
IUPAC Name2-(3,5-dimethylbenzene-6-id-1-yl)-5-methylquinoline;8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium
SMILESCc1[c-]c(-c2ccc3c(C)cccc3n2)cc(C)c1.O=C1CCCC2CCCC(O)=C12.[Ir]
InChIInChI=1S/C18H16N.C10H14O2.Ir/c1-12-9-13(2)11-15(10-12)17-8-7-16-14(3)5-4-6-18(16)19-17;11-8-5-1-3-7-4-2-6-9(12)10(7)8;/h4-10H,1-3H3;7,11H,1-6H2;/q-1;;
InChIKeyCTTBIVQJCKLWSI-UHFFFAOYSA-N
XLogP6.98
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.77
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium;4-methyl-2-phenylquinoline
CID 170527410
2-(3,5-dimethylbenzene-6-id-1-yl)-5-methylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 58162314
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
8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium;2-phenylquinoline
CID 170528108
2-(3,5-dimethylbenzene-6-id-1-yl)-5-methylquinoline;iridium;2-methylpentane-2,4-diol
CID 164944944
3,7-diethyl-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-5-methylquinoline;iridium
CID 159492052
(Z)-1,3-dicyclopentyl-3-hydroxyprop-2-en-1-one;2-(3,5-dimethylbenzene-6-id-1-yl)-5-propylquinoline;iridium
CID 154591164
8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium;6-methyl-1-phenylisoquinoline
CID 170527562
5-(1-bicyclo[2.2.1]heptanyl)-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 156655024
2-(3,5-dimethylbenzene-6-id-1-yl)-5-ethylquinoline;4-hydroxypentan-2-one;iridium
CID 154623395
8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium;2-pyridin-2-yl-1,3-benzoxazole
CID 170528032
dicyclohexylphosphorylbenzene;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;iridium
CID 164702307

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylbenzene-6-id-1-yl)-5-methylquinoline;8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium?
The IUPAC name of 2-(3,5-dimethylbenzene-6-id-1-yl)-5-methylquinoline;8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium (CID 170527246) is 2-(3,5-dimethylbenzene-6-id-1-yl)-5-methylquinoline;8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium.
What is the SMILES notation for 2-(3,5-dimethylbenzene-6-id-1-yl)-5-methylquinoline;8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium?
The canonical SMILES for 2-(3,5-dimethylbenzene-6-id-1-yl)-5-methylquinoline;8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium is Cc1[c-]c(-c2ccc3c(C)cccc3n2)cc(C)c1.O=C1CCCC2CCCC(O)=C12.[Ir].
What is the InChIKey of 2-(3,5-dimethylbenzene-6-id-1-yl)-5-methylquinoline;8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium?
The InChIKey is CTTBIVQJCKLWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N.C10H14O2.Ir/c1-12-9-13(2)11-15(10-12)17-8-7-16-14(3)5-4-6-18(16)19-17;11-8-5-1-3-7-4-2-6-9(12)10(7)8;/h4-10H,1-3H3;7,11H,1-6H2;/q-1;;.
What are the key properties of 2-(3,5-dimethylbenzene-6-id-1-yl)-5-methylquinoline;8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium?
2-(3,5-dimethylbenzene-6-id-1-yl)-5-methylquinoline;8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium has a molecular weight of 604.77 g/mol, XLogP of 6.98, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylbenzene-6-id-1-yl)-5-methylquinoline;8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium is sourced from PubChem (CID 170527246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).