CID 165168017

C42H49IrN2O4S- — CID 165168017

IUPAC—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1ccc2c(n1)oc1[c-]c(-c3cc(-c4ccc(CC(C)(C)C)s4)ccn3)c3oc(C)cc3c12.[Ir]
InChIInChI=1S/C29H25N2O2S.C13H24O2.Ir/c1-16-6-8-20-26-22-12-17(2)32-27(22)21(14-24(26)33-28(20)31-16)23-13-18(10-11-30-23)25-9-7-19(34-25)15-29(3,4)5;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-13H,15H2,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyCKVXJZOODBLBQA-DZTQYQPZSA-N
MW870.15 g/mol
LogP12.39
Rot. Bonds10

About CID 165168017

CID 165168017 (PubChem CID 165168017) has the molecular formula C42H49IrN2O4S- and a molecular weight of 870.15 g/mol.

Molecular Properties

Compound NameCID 165168017
PubChem CID165168017
Molecular FormulaC42H49IrN2O4S-
Molecular Weight870.15 g/mol
Exact Mass870.30
IUPAC Name—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1ccc2c(n1)oc1[c-]c(-c3cc(-c4ccc(CC(C)(C)C)s4)ccn3)c3oc(C)cc3c12.[Ir]
InChIInChI=1S/C29H25N2O2S.C13H24O2.Ir/c1-16-6-8-20-26-22-12-17(2)32-27(22)21(14-24(26)33-28(20)31-16)23-13-18(10-11-30-23)25-9-7-19(34-25)15-29(3,4)5;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-13H,15H2,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyCKVXJZOODBLBQA-DZTQYQPZSA-N
XLogP12.39
TPSA89.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.15
LogP ≤ 512.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

CID 165168035
CID 165168035
7-[4-[5-(2,2-dimethylpropyl)thiophen-2-yl]-2-pyridinyl]-4,13-dimethyl-5,10-dioxa-12-azatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene
CID 165168018
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;2-methyl-8-(2-methylthieno[3,2-c]pyridin-4-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 168829000
4-(1-benzothiophen-2-yl)-2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164729402
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
4-(1-benzofuran-2-yl)-2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164729408
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;2-methyl-8-(2-methylthieno[3,2-b]pyridin-5-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 168828905
8-[3-(1,1-dideuterio-2,2-dimethylpropyl)thieno[2,3-c]pyridin-5-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 168828681
6-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-2-(2-methylpropyl)furo[2,3-b]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 171741644
4-(1-benzofuran-7-yl)-2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 171741277
2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[6-(2-methylpropyl)-1-benzothiophen-2-yl]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 171741958
6-[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methylthieno[2,3-c]pyridin-2-yl]-2-(2,2-dimethylpropyl)-1,3-benzoxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 165172737

Frequently Asked Questions

What is the IUPAC name of CID 165168017?
The IUPAC name of CID 165168017 (CID 165168017) is not available.
What is the SMILES notation for CID 165168017?
The canonical SMILES for CID 165168017 is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1ccc2c(n1)oc1[c-]c(-c3cc(-c4ccc(CC(C)(C)C)s4)ccn3)c3oc(C)cc3c12.[Ir].
What is the InChIKey of CID 165168017?
The InChIKey is CKVXJZOODBLBQA-DZTQYQPZSA-N. The full InChI is InChI=1S/C29H25N2O2S.C13H24O2.Ir/c1-16-6-8-20-26-22-12-17(2)32-27(22)21(14-24(26)33-28(20)31-16)23-13-18(10-11-30-23)25-9-7-19(34-25)15-29(3,4)5;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-13H,15H2,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of CID 165168017?
CID 165168017 has a molecular weight of 870.15 g/mol, XLogP of 12.39, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165168017 is sourced from PubChem (CID 165168017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).