4-(8-tert-butyl-2-methyl-5H-quinolin-5-id-6-yl)-7-(4,4-dimethylcyclohexyl)-[1]benzoselenolo[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

C45H58IrN3O2Se- — CID 177286233

IUPAC4-(8-tert-butyl-2-methyl-5H-quinolin-5-id-6-yl)-7-(4,4-dimethylcyclohexyl)-[1]benzoselenolo[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1ccc2[c-]c(-c3ncnc4c3[se]c3cc(C5CCC(C)(C)CC5)ccc34)cc(C(C)(C)C)c2n1.[Ir]
InChIInChI=1S/C32H34N3Se.C13H24O2.Ir/c1-19-7-8-22-15-23(16-25(27(22)35-19)31(2,3)4)28-30-29(34-18-33-28)24-10-9-21(17-26(24)36-30)20-11-13-32(5,6)14-12-20;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h7-10,16-18,20H,11-14H2,1-6H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyYULQZKPUTXXMSZ-DZTQYQPZSA-N
MW944.15 g/mol
LogP12.01
Rot. Bonds9

About 4-(8-tert-butyl-2-methyl-5H-quinolin-5-id-6-yl)-7-(4,4-dimethylcyclohexyl)-[1]benzoselenolo[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

4-(8-tert-butyl-2-methyl-5H-quinolin-5-id-6-yl)-7-(4,4-dimethylcyclohexyl)-[1]benzoselenolo[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (PubChem CID 177286233) has the molecular formula C45H58IrN3O2Se- and a molecular weight of 944.15 g/mol. Its IUPAC name is 4-(8-tert-butyl-2-methyl-5H-quinolin-5-id-6-yl)-7-(4,4-dimethylcyclohexyl)-[1]benzoselenolo[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

Molecular Properties

Compound Name4-(8-tert-butyl-2-methyl-5H-quinolin-5-id-6-yl)-7-(4,4-dimethylcyclohexyl)-[1]benzoselenolo[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
PubChem CID177286233
Molecular FormulaC45H58IrN3O2Se-
Molecular Weight944.15 g/mol
Exact Mass945.33
IUPAC Name4-(8-tert-butyl-2-methyl-5H-quinolin-5-id-6-yl)-7-(4,4-dimethylcyclohexyl)-[1]benzoselenolo[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1ccc2[c-]c(-c3ncnc4c3[se]c3cc(C5CCC(C)(C)CC5)ccc34)cc(C(C)(C)C)c2n1.[Ir]
InChIInChI=1S/C32H34N3Se.C13H24O2.Ir/c1-19-7-8-22-15-23(16-25(27(22)35-19)31(2,3)4)28-30-29(34-18-33-28)24-10-9-21(17-26(24)36-30)20-11-13-32(5,6)14-12-20;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h7-10,16-18,20H,11-14H2,1-6H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyYULQZKPUTXXMSZ-DZTQYQPZSA-N
XLogP12.01
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500944.15
LogP ≤ 512.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-(8-tert-butyl-2-methyl-5H-quinolin-5-id-6-yl)-7-(4,4-dimethylcyclohexyl)-[1]benzoselenolo[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium with MolForge

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Related Compounds

4-(8-tert-butyl-2-methyl-5H-quinolin-5-id-6-yl)-7-cyclohexyl-[1]benzothiolo[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 177286117
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(4,4-dimethylcyclohexyl)-[1]benzoselenolo[2,3-c]pyridine;1-(4-tert-butyl-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 165160722
4-(8-tert-butyl-2-methyl-5H-quinolin-5-id-6-yl)-7-(cyclopentylmethyl)-[1]benzothiolo[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 177286163
[4-[4-(8-tert-butyl-2-methyl-5H-quinolin-5-id-6-yl)-7-methylthieno[3,2-d]pyrimidin-6-yl]-3-methylphenyl]-trimethylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 177286185
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7,10-difluorobenzo[g]quinazoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 155760282
[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[4-(4,4-dimethylcyclohexyl)phenyl]thieno[2,3-c]pyridin-3-yl]-trimethylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164703090
15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-17,17-dimethyl-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 168815831
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,6,7,8-tetrafluoroquinazoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 155760269
15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2,4,4,7,7,9-hexamethyl-17-thia-12,14-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 170678812
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[4-(4,4-dimethylcyclohexyl)phenyl]-3-propan-2-ylthieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164703021
2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[4-(1,1-dimethylsilinan-4-yl)-2-methylphenyl]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 176802768
2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4,4-dimethylcyclohexyl)-5,7-dimethylquinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 153484590

Frequently Asked Questions

What is the IUPAC name of 4-(8-tert-butyl-2-methyl-5H-quinolin-5-id-6-yl)-7-(4,4-dimethylcyclohexyl)-[1]benzoselenolo[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The IUPAC name of 4-(8-tert-butyl-2-methyl-5H-quinolin-5-id-6-yl)-7-(4,4-dimethylcyclohexyl)-[1]benzoselenolo[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (CID 177286233) is 4-(8-tert-butyl-2-methyl-5H-quinolin-5-id-6-yl)-7-(4,4-dimethylcyclohexyl)-[1]benzoselenolo[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.
What is the SMILES notation for 4-(8-tert-butyl-2-methyl-5H-quinolin-5-id-6-yl)-7-(4,4-dimethylcyclohexyl)-[1]benzoselenolo[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The canonical SMILES for 4-(8-tert-butyl-2-methyl-5H-quinolin-5-id-6-yl)-7-(4,4-dimethylcyclohexyl)-[1]benzoselenolo[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1ccc2[c-]c(-c3ncnc4c3[se]c3cc(C5CCC(C)(C)CC5)ccc34)cc(C(C)(C)C)c2n1.[Ir].
What is the InChIKey of 4-(8-tert-butyl-2-methyl-5H-quinolin-5-id-6-yl)-7-(4,4-dimethylcyclohexyl)-[1]benzoselenolo[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The InChIKey is YULQZKPUTXXMSZ-DZTQYQPZSA-N. The full InChI is InChI=1S/C32H34N3Se.C13H24O2.Ir/c1-19-7-8-22-15-23(16-25(27(22)35-19)31(2,3)4)28-30-29(34-18-33-28)24-10-9-21(17-26(24)36-30)20-11-13-32(5,6)14-12-20;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h7-10,16-18,20H,11-14H2,1-6H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of 4-(8-tert-butyl-2-methyl-5H-quinolin-5-id-6-yl)-7-(4,4-dimethylcyclohexyl)-[1]benzoselenolo[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
4-(8-tert-butyl-2-methyl-5H-quinolin-5-id-6-yl)-7-(4,4-dimethylcyclohexyl)-[1]benzoselenolo[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium has a molecular weight of 944.15 g/mol, XLogP of 12.01, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-tert-butyl-2-methyl-5H-quinolin-5-id-6-yl)-7-(4,4-dimethylcyclohexyl)-[1]benzoselenolo[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is sourced from PubChem (CID 177286233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).