CID 165168035

C42H49IrN2O3S2- — CID 165168035

IUPAC—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1ccc2c(n1)oc1c2[c-]c(-c2cc(-c3ccc(CC(C)(C)C)s3)ccn2)c2sc(C)cc21.[Ir]
InChIInChI=1S/C29H25N2OS2.C13H24O2.Ir/c1-16-6-8-20-21-14-22(27-23(12-17(2)33-27)26(21)32-28(20)31-16)24-13-18(10-11-30-24)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-;
InChIKeyOTWXVBUWPRKNOV-DZTQYQPZSA-N
MW886.22 g/mol
LogP12.86
Rot. Bonds10

About CID 165168035

CID 165168035 (PubChem CID 165168035) has the molecular formula C42H49IrN2O3S2- and a molecular weight of 886.22 g/mol.

Molecular Properties

Compound NameCID 165168035
PubChem CID165168035
Molecular FormulaC42H49IrN2O3S2-
Molecular Weight886.22 g/mol
Exact Mass886.28
IUPAC Name—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1ccc2c(n1)oc1c2[c-]c(-c2cc(-c3ccc(CC(C)(C)C)s3)ccn2)c2sc(C)cc21.[Ir]
InChIInChI=1S/C29H25N2OS2.C13H24O2.Ir/c1-16-6-8-20-21-14-22(27-23(12-17(2)33-27)26(21)32-28(20)31-16)24-13-18(10-11-30-24)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-;
InChIKeyOTWXVBUWPRKNOV-DZTQYQPZSA-N
XLogP12.86
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500886.22
LogP ≤ 512.86
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 165168017
CID 165168017
(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
(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-[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
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
8-[2-(1,1-dideuterio-2,2-dimethylpropyl)thieno[2,3-c]pyridin-7-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 168828954
8-[2-(1,1-dideuterio-2,2-dimethylpropyl)-3-methylthieno[2,3-c]pyridin-7-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 168828596
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
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
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
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
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-methylthieno[3,2-c][1,5]naphthyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 166570264

Frequently Asked Questions

What is the IUPAC name of CID 165168035?
The IUPAC name of CID 165168035 (CID 165168035) is not available.
What is the SMILES notation for CID 165168035?
The canonical SMILES for CID 165168035 is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1ccc2c(n1)oc1c2[c-]c(-c2cc(-c3ccc(CC(C)(C)C)s3)ccn2)c2sc(C)cc21.[Ir].
What is the InChIKey of CID 165168035?
The InChIKey is OTWXVBUWPRKNOV-DZTQYQPZSA-N. The full InChI is InChI=1S/C29H25N2OS2.C13H24O2.Ir/c1-16-6-8-20-21-14-22(27-23(12-17(2)33-27)26(21)32-28(20)31-16)24-13-18(10-11-30-24)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 165168035?
CID 165168035 has a molecular weight of 886.22 g/mol, XLogP of 12.86, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165168035 is sourced from PubChem (CID 165168035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).