carbanide;4-cyclohexyl-1-(2-methyldibenzofuran-4-yl)-1H-isoquinolin-2-ide;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium

C40H49IrNO3-2 — CID 168847056

IUPACcarbanide;4-cyclohexyl-1-(2-methyldibenzofuran-4-yl)-1H-isoquinolin-2-ide;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium
SMILESCC(C)CC(=O)/C=C(\O)CC(C)C.Cc1cc(C2[N-]C=C(C3CCCCC3)c3ccccc32)c2oc3ccccc3c2c1.[CH3-].[Ir]
InChIInChI=1S/C28H26NO.C11H20O2.CH3.Ir/c1-18-15-23-21-12-7-8-14-26(21)30-28(23)24(16-18)27-22-13-6-5-11-20(22)25(17-29-27)19-9-3-2-4-10-19;1-8(2)5-10(12)7-11(13)6-9(3)4;;/h5-8,11-17,19,27H,2-4,9-10H2,1H3;7-9,12H,5-6H2,1-4H3;1H3;/q-1;;-1;/b;10-7-;;
InChIKeyWGVHJUJQEKAAHY-BJWPXIMYSA-N
MW784.05 g/mol
LogP11.83
Rot. Bonds7

About carbanide;4-cyclohexyl-1-(2-methyldibenzofuran-4-yl)-1H-isoquinolin-2-ide;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium

carbanide;4-cyclohexyl-1-(2-methyldibenzofuran-4-yl)-1H-isoquinolin-2-ide;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium (PubChem CID 168847056) has the molecular formula C40H49IrNO3-2 and a molecular weight of 784.05 g/mol. Its IUPAC name is carbanide;4-cyclohexyl-1-(2-methyldibenzofuran-4-yl)-1H-isoquinolin-2-ide;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium.

Molecular Properties

Compound Namecarbanide;4-cyclohexyl-1-(2-methyldibenzofuran-4-yl)-1H-isoquinolin-2-ide;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium
PubChem CID168847056
Molecular FormulaC40H49IrNO3-2
Molecular Weight784.05 g/mol
Exact Mass784.34
IUPAC Namecarbanide;4-cyclohexyl-1-(2-methyldibenzofuran-4-yl)-1H-isoquinolin-2-ide;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium
SMILESCC(C)CC(=O)/C=C(\O)CC(C)C.Cc1cc(C2[N-]C=C(C3CCCCC3)c3ccccc32)c2oc3ccccc3c2c1.[CH3-].[Ir]
InChIInChI=1S/C28H26NO.C11H20O2.CH3.Ir/c1-18-15-23-21-12-7-8-14-26(21)30-28(23)24(16-18)27-22-13-6-5-11-20(22)25(17-29-27)19-9-3-2-4-10-19;1-8(2)5-10(12)7-11(13)6-9(3)4;;/h5-8,11-17,19,27H,2-4,9-10H2,1H3;7-9,12H,5-6H2,1-4H3;1H3;/q-1;;-1;/b;10-7-;;
InChIKeyWGVHJUJQEKAAHY-BJWPXIMYSA-N
XLogP11.83
TPSA64.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.05
LogP ≤ 511.83
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 carbanide;4-cyclohexyl-1-(2-methyldibenzofuran-4-yl)-1H-isoquinolin-2-ide;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-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

6-cyclopentyl-4-cyclopropyl-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium
CID 167337828
6-cyclopentyl-1-(6-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium
CID 167337788
2-(3,5-dimethylbenzene-6-id-1-yl)-4-phenylquinoline;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium
CID 155627665
2-methyldibenzofuran-4-carboxylic acid
CID 167268287
5-cyclohexyl-4-fluoro-1-(2-methyldibenzofuran-4-yl)isoquinoline
CID 170683640
4-(1-deuteriocyclohexyl)dibenzofuran
CID 157279405
1-cyclopentyl-4-methanidyl-3-[2-(2-methylpropyl)-3H-dibenzofuran-3-id-4-yl]benzo[f]quinolin-4-ium;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 156677654
2-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-4-(2-methylpropyl)quinoline;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium
CID 155627691
4-cyclohexyl-7-fluoro-1-(2-methyldibenzofuran-4-yl)isoquinoline
CID 170683606
2-(3,5-dimethylbenzene-6-id-1-yl)-10,10-dimethyl-4-(2-methylpropyl)indeno[1,2-g]quinoline;bis(2-(3,5-dimethylbenzene-6-id-1-yl)-10,10-dimethyl-4-phenylindeno[1,2-g]quinoline);bis(2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)-[1]benzofuro[3,2-g]quinoline);2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)-[1]benzothiolo[3,2-g]quinoline;bis(6-hydroxy-2,8-dimethylnon-5-en-4-one);tetrakis(4-hydroxypent-3-en-2-one);hexakis(iridium)
CID 160750686
2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)-[1]benzofuro[3,2-g]quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)-[1]benzothiolo[3,2-g]quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-4-phenyl-[1]benzofuro[3,2-g]quinoline;6-hydroxy-2,8-dimethylnon-5-en-4-one;bis(4-hydroxypent-3-en-2-one);tris(iridium)
CID 160794320
1-cyclopentyl-4-methanidyl-3-[2-(2-methylpropyl)-3H-dibenzofuran-3-id-4-yl]benzo[f]quinolin-4-ium;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 156677612

Frequently Asked Questions

What is the IUPAC name of carbanide;4-cyclohexyl-1-(2-methyldibenzofuran-4-yl)-1H-isoquinolin-2-ide;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium?
The IUPAC name of carbanide;4-cyclohexyl-1-(2-methyldibenzofuran-4-yl)-1H-isoquinolin-2-ide;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium (CID 168847056) is carbanide;4-cyclohexyl-1-(2-methyldibenzofuran-4-yl)-1H-isoquinolin-2-ide;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium.
What is the SMILES notation for carbanide;4-cyclohexyl-1-(2-methyldibenzofuran-4-yl)-1H-isoquinolin-2-ide;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium?
The canonical SMILES for carbanide;4-cyclohexyl-1-(2-methyldibenzofuran-4-yl)-1H-isoquinolin-2-ide;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium is CC(C)CC(=O)/C=C(\O)CC(C)C.Cc1cc(C2[N-]C=C(C3CCCCC3)c3ccccc32)c2oc3ccccc3c2c1.[CH3-].[Ir].
What is the InChIKey of carbanide;4-cyclohexyl-1-(2-methyldibenzofuran-4-yl)-1H-isoquinolin-2-ide;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium?
The InChIKey is WGVHJUJQEKAAHY-BJWPXIMYSA-N. The full InChI is InChI=1S/C28H26NO.C11H20O2.CH3.Ir/c1-18-15-23-21-12-7-8-14-26(21)30-28(23)24(16-18)27-22-13-6-5-11-20(22)25(17-29-27)19-9-3-2-4-10-19;1-8(2)5-10(12)7-11(13)6-9(3)4;;/h5-8,11-17,19,27H,2-4,9-10H2,1H3;7-9,12H,5-6H2,1-4H3;1H3;/q-1;;-1;/b;10-7-;;.
What are the key properties of carbanide;4-cyclohexyl-1-(2-methyldibenzofuran-4-yl)-1H-isoquinolin-2-ide;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium?
carbanide;4-cyclohexyl-1-(2-methyldibenzofuran-4-yl)-1H-isoquinolin-2-ide;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium has a molecular weight of 784.05 g/mol, XLogP of 11.83, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;4-cyclohexyl-1-(2-methyldibenzofuran-4-yl)-1H-isoquinolin-2-ide;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium is sourced from PubChem (CID 168847056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).