(Z)-1,3-dicyclopentyl-3-hydroxyprop-2-en-1-one;2-(3,5-dimethylbenzene-6-id-1-yl)-5-propylquinoline;iridium

C33H40IrNO2- — CID 154591164

IUPAC(Z)-1,3-dicyclopentyl-3-hydroxyprop-2-en-1-one;2-(3,5-dimethylbenzene-6-id-1-yl)-5-propylquinoline;iridium
SMILESCCCc1cccc2nc(-c3[c-]c(C)cc(C)c3)ccc12.O=C(/C=C(\O)C1CCCC1)C1CCCC1.[Ir]
InChIInChI=1S/C20H20N.C13H20O2.Ir/c1-4-6-16-7-5-8-20-18(16)9-10-19(21-20)17-12-14(2)11-15(3)13-17;14-12(10-5-1-2-6-10)9-13(15)11-7-3-4-8-11;/h5,7-12H,4,6H2,1-3H3;9-11,14H,1-8H2;/q-1;;/b;12-9-;
InChIKeyDQLRDHWFXJQEGV-DZTQYQPZSA-N
MW674.91 g/mol
LogP8.65
Rot. Bonds6

About (Z)-1,3-dicyclopentyl-3-hydroxyprop-2-en-1-one;2-(3,5-dimethylbenzene-6-id-1-yl)-5-propylquinoline;iridium

(Z)-1,3-dicyclopentyl-3-hydroxyprop-2-en-1-one;2-(3,5-dimethylbenzene-6-id-1-yl)-5-propylquinoline;iridium (PubChem CID 154591164) has the molecular formula C33H40IrNO2- and a molecular weight of 674.91 g/mol. Its IUPAC name is (Z)-1,3-dicyclopentyl-3-hydroxyprop-2-en-1-one;2-(3,5-dimethylbenzene-6-id-1-yl)-5-propylquinoline;iridium.

Molecular Properties

Compound Name(Z)-1,3-dicyclopentyl-3-hydroxyprop-2-en-1-one;2-(3,5-dimethylbenzene-6-id-1-yl)-5-propylquinoline;iridium
PubChem CID154591164
Molecular FormulaC33H40IrNO2-
Molecular Weight674.91 g/mol
Exact Mass675.27
IUPAC Name(Z)-1,3-dicyclopentyl-3-hydroxyprop-2-en-1-one;2-(3,5-dimethylbenzene-6-id-1-yl)-5-propylquinoline;iridium
SMILESCCCc1cccc2nc(-c3[c-]c(C)cc(C)c3)ccc12.O=C(/C=C(\O)C1CCCC1)C1CCCC1.[Ir]
InChIInChI=1S/C20H20N.C13H20O2.Ir/c1-4-6-16-7-5-8-20-18(16)9-10-19(21-20)17-12-14(2)11-15(3)13-17;14-12(10-5-1-2-6-10)9-13(15)11-7-3-4-8-11;/h5,7-12H,4,6H2,1-3H3;9-11,14H,1-8H2;/q-1;;/b;12-9-;
InChIKeyDQLRDHWFXJQEGV-DZTQYQPZSA-N
XLogP8.65
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.91
LogP ≤ 58.65
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 (Z)-1,3-dicyclopentyl-3-hydroxyprop-2-en-1-one;2-(3,5-dimethylbenzene-6-id-1-yl)-5-propylquinoline;iridium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-1,3-dicyclopentyl-3-hydroxyprop-2-en-1-one;2-(3,5-dimethylbenzene-6-id-1-yl)-5-propylquinoline;iridium?
The IUPAC name of (Z)-1,3-dicyclopentyl-3-hydroxyprop-2-en-1-one;2-(3,5-dimethylbenzene-6-id-1-yl)-5-propylquinoline;iridium (CID 154591164) is (Z)-1,3-dicyclopentyl-3-hydroxyprop-2-en-1-one;2-(3,5-dimethylbenzene-6-id-1-yl)-5-propylquinoline;iridium.
What is the SMILES notation for (Z)-1,3-dicyclopentyl-3-hydroxyprop-2-en-1-one;2-(3,5-dimethylbenzene-6-id-1-yl)-5-propylquinoline;iridium?
The canonical SMILES for (Z)-1,3-dicyclopentyl-3-hydroxyprop-2-en-1-one;2-(3,5-dimethylbenzene-6-id-1-yl)-5-propylquinoline;iridium is CCCc1cccc2nc(-c3[c-]c(C)cc(C)c3)ccc12.O=C(/C=C(\O)C1CCCC1)C1CCCC1.[Ir].
What is the InChIKey of (Z)-1,3-dicyclopentyl-3-hydroxyprop-2-en-1-one;2-(3,5-dimethylbenzene-6-id-1-yl)-5-propylquinoline;iridium?
The InChIKey is DQLRDHWFXJQEGV-DZTQYQPZSA-N. The full InChI is InChI=1S/C20H20N.C13H20O2.Ir/c1-4-6-16-7-5-8-20-18(16)9-10-19(21-20)17-12-14(2)11-15(3)13-17;14-12(10-5-1-2-6-10)9-13(15)11-7-3-4-8-11;/h5,7-12H,4,6H2,1-3H3;9-11,14H,1-8H2;/q-1;;/b;12-9-;.
What are the key properties of (Z)-1,3-dicyclopentyl-3-hydroxyprop-2-en-1-one;2-(3,5-dimethylbenzene-6-id-1-yl)-5-propylquinoline;iridium?
(Z)-1,3-dicyclopentyl-3-hydroxyprop-2-en-1-one;2-(3,5-dimethylbenzene-6-id-1-yl)-5-propylquinoline;iridium has a molecular weight of 674.91 g/mol, XLogP of 8.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1,3-dicyclopentyl-3-hydroxyprop-2-en-1-one;2-(3,5-dimethylbenzene-6-id-1-yl)-5-propylquinoline;iridium is sourced from PubChem (CID 154591164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).