4,5-ditert-butyl-2-spiro[1,3-dihydroindene-2,2'-3,6-dihydro-1H-cyclopenta[g]naphthalen-6-ide]-5'-ylpyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

C47H60IrNO2- — CID 164727795

IUPAC4,5-ditert-butyl-2-spiro[1,3-dihydroindene-2,2'-3,6-dihydro-1H-cyclopenta[g]naphthalen-6-ide]-5'-ylpyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCC(C)(C)c1cnc(-c2[c-]ccc3cc4c(cc23)CC2(Cc3ccccc3C2)C4)cc1C(C)(C)C.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C34H36N.C13H24O2.Ir/c1-32(2,3)29-16-31(35-21-30(29)33(4,5)6)27-13-9-12-22-14-25-19-34(20-26(25)15-28(22)27)17-23-10-7-8-11-24(23)18-34;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h7-12,14-16,21H,17-20H2,1-6H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyWPHGSGICJDWKFI-DZTQYQPZSA-N
MW863.22 g/mol
LogP12.05
Rot. Bonds8

About 4,5-ditert-butyl-2-spiro[1,3-dihydroindene-2,2'-3,6-dihydro-1H-cyclopenta[g]naphthalen-6-ide]-5'-ylpyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

4,5-ditert-butyl-2-spiro[1,3-dihydroindene-2,2'-3,6-dihydro-1H-cyclopenta[g]naphthalen-6-ide]-5'-ylpyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (PubChem CID 164727795) has the molecular formula C47H60IrNO2- and a molecular weight of 863.22 g/mol. Its IUPAC name is 4,5-ditert-butyl-2-spiro[1,3-dihydroindene-2,2'-3,6-dihydro-1H-cyclopenta[g]naphthalen-6-ide]-5'-ylpyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

Molecular Properties

Compound Name4,5-ditert-butyl-2-spiro[1,3-dihydroindene-2,2'-3,6-dihydro-1H-cyclopenta[g]naphthalen-6-ide]-5'-ylpyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
PubChem CID164727795
Molecular FormulaC47H60IrNO2-
Molecular Weight863.22 g/mol
Exact Mass863.43
IUPAC Name4,5-ditert-butyl-2-spiro[1,3-dihydroindene-2,2'-3,6-dihydro-1H-cyclopenta[g]naphthalen-6-ide]-5'-ylpyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCC(C)(C)c1cnc(-c2[c-]ccc3cc4c(cc23)CC2(Cc3ccccc3C2)C4)cc1C(C)(C)C.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C34H36N.C13H24O2.Ir/c1-32(2,3)29-16-31(35-21-30(29)33(4,5)6)27-13-9-12-22-14-25-19-34(20-26(25)15-28(22)27)17-23-10-7-8-11-24(23)18-34;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h7-12,14-16,21H,17-20H2,1-6H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyWPHGSGICJDWKFI-DZTQYQPZSA-N
XLogP12.05
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.22
LogP ≤ 512.05
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 4,5-ditert-butyl-2-spiro[1,3-dihydroindene-2,2'-3,6-dihydro-1H-cyclopenta[g]naphthalen-6-ide]-5'-ylpyridine;(Z)-3,7-diethyl-6-hydroxynon-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

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4,5-dimethyl-2-spiro[1,3-dihydroindene-2,2'-3,7-dihydro-1H-cyclopenta[a]naphthalen-7-ide]-8'-ylpyridine;iridium
CID 164727558
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;3-(6,7,8,9-tetrahydro-3H-dibenzofuran-3-id-4-yl)isoquinoline
CID 170518826
4-tert-butyl-2-(6,7,8,9-tetrahydro-3H-dibenzofuran-3-id-4-yl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 170518831
CID 164748584
CID 164748584
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;3-(10,10-dimethyl-2H-indeno[1,2-b][1]benzothiol-2-id-1-yl)-[1]benzofuro[2,3-c]pyridine;iridium
CID 168815380
4-tert-butyl-2-(4-phenanthren-9-ylbenzene-6-id-1-yl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 172506456
2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1,3-benzothiazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 169044107
CID 164814304
CID 164814304
[6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[4-(2,2-dimethylpropyl)phenyl]-3-pyridinyl]-trifluorosilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164796384
CID 164814429
CID 164814429
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;8-(4,4-dimethylcyclohexyl)-2-phenyl-8,9-dihydro-7H-cyclopenta[f]isoquinoline;iridium
CID 162503572
8-[2-(1,1-dideuterio-2,2-dimethylpropyl)thieno[3,2-c]pyridin-6-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 168829005

Frequently Asked Questions

What is the IUPAC name of 4,5-ditert-butyl-2-spiro[1,3-dihydroindene-2,2'-3,6-dihydro-1H-cyclopenta[g]naphthalen-6-ide]-5'-ylpyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The IUPAC name of 4,5-ditert-butyl-2-spiro[1,3-dihydroindene-2,2'-3,6-dihydro-1H-cyclopenta[g]naphthalen-6-ide]-5'-ylpyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (CID 164727795) is 4,5-ditert-butyl-2-spiro[1,3-dihydroindene-2,2'-3,6-dihydro-1H-cyclopenta[g]naphthalen-6-ide]-5'-ylpyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.
What is the SMILES notation for 4,5-ditert-butyl-2-spiro[1,3-dihydroindene-2,2'-3,6-dihydro-1H-cyclopenta[g]naphthalen-6-ide]-5'-ylpyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The canonical SMILES for 4,5-ditert-butyl-2-spiro[1,3-dihydroindene-2,2'-3,6-dihydro-1H-cyclopenta[g]naphthalen-6-ide]-5'-ylpyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is CC(C)(C)c1cnc(-c2[c-]ccc3cc4c(cc23)CC2(Cc3ccccc3C2)C4)cc1C(C)(C)C.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].
What is the InChIKey of 4,5-ditert-butyl-2-spiro[1,3-dihydroindene-2,2'-3,6-dihydro-1H-cyclopenta[g]naphthalen-6-ide]-5'-ylpyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The InChIKey is WPHGSGICJDWKFI-DZTQYQPZSA-N. The full InChI is InChI=1S/C34H36N.C13H24O2.Ir/c1-32(2,3)29-16-31(35-21-30(29)33(4,5)6)27-13-9-12-22-14-25-19-34(20-26(25)15-28(22)27)17-23-10-7-8-11-24(23)18-34;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h7-12,14-16,21H,17-20H2,1-6H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of 4,5-ditert-butyl-2-spiro[1,3-dihydroindene-2,2'-3,6-dihydro-1H-cyclopenta[g]naphthalen-6-ide]-5'-ylpyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
4,5-ditert-butyl-2-spiro[1,3-dihydroindene-2,2'-3,6-dihydro-1H-cyclopenta[g]naphthalen-6-ide]-5'-ylpyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium has a molecular weight of 863.22 g/mol, XLogP of 12.05, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-ditert-butyl-2-spiro[1,3-dihydroindene-2,2'-3,6-dihydro-1H-cyclopenta[g]naphthalen-6-ide]-5'-ylpyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is sourced from PubChem (CID 164727795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).