CID 170660536

C42H51IrN2O2SSi- — CID 170660536

IUPAC—
SMILESCC(C)c1c2c([c-]c3ccccc13)-c1nccc3sc([Si](C)(C)c4ccccc4)c(c13)N2C.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C29H27N2SSi.C13H24O2.Ir/c1-18(2)24-21-14-10-9-11-19(21)17-22-26-25-23(15-16-30-26)32-29(28(25)31(3)27(22)24)33(4,5)20-12-7-6-8-13-20;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-16,18H,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyNCDUHMZNOMIZHL-DZTQYQPZSA-N
MW868.25 g/mol
LogP10.81
Rot. Bonds10

About CID 170660536

CID 170660536 (PubChem CID 170660536) has the molecular formula C42H51IrN2O2SSi- and a molecular weight of 868.25 g/mol.

Molecular Properties

Compound NameCID 170660536
PubChem CID170660536
Molecular FormulaC42H51IrN2O2SSi-
Molecular Weight868.25 g/mol
Exact Mass868.31
IUPAC Name—
SMILESCC(C)c1c2c([c-]c3ccccc13)-c1nccc3sc([Si](C)(C)c4ccccc4)c(c13)N2C.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C29H27N2SSi.C13H24O2.Ir/c1-18(2)24-21-14-10-9-11-19(21)17-22-26-25-23(15-16-30-26)32-29(28(25)31(3)27(22)24)33(4,5)20-12-7-6-8-13-20;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-16,18H,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyNCDUHMZNOMIZHL-DZTQYQPZSA-N
XLogP10.81
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500868.25
LogP ≤ 510.81
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'}

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Related Compounds

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;2-methyl-4-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1,3]thiazolo[5,4-c]pyridine
CID 168852894
[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methylthieno[2,3-c]pyridin-2-yl]-(4-tert-butylphenyl)-dimethylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 170660518
[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methylthieno[2,3-c]pyridin-2-yl]-dimethyl-(4-trimethylsilylphenyl)silane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 170660461
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;[3-methyl-7-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)thieno[2,3-c]pyridin-2-yl]-tris(2-methylpropyl)silane
CID 170660350
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;dimethyl-[3-[8-(2-methylpropyl)-[1]benzofuro[2,3-c]pyridin-1-yl]-4H-naphthalen-4-id-1-yl]-phenylsilane;iridium
CID 170932116
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;4-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-5,6-dihydro-3,7-phenanthroline
CID 171450441
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;(5,5,6,6,7-pentamethyl-12H-naphtho[2,3-h]quinolin-12-id-4-yl)-triphenylsilane
CID 176585723
[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methylthieno[2,3-c]pyridin-2-yl]-phenyl-di(propan-2-yl)silane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 170660336
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-(2,2-dimethylpropyl)-3-methyl-7-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)thieno[2,3-c]pyridine;iridium
CID 168852958
CID 166496784
CID 166496784
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(2,2-dimethylpropyl)-1-(5H-naphtho[2,1-b][1]benzothiol-5-id-6-yl)-[1]benzothiolo[2,3-c]pyridine;iridium
CID 171423633
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;trimethyl-[3-[8-methyl-7-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridin-1-yl]-4H-naphthalen-4-id-1-yl]silane
CID 170932064

Frequently Asked Questions

What is the IUPAC name of CID 170660536?
The IUPAC name of CID 170660536 (CID 170660536) is not available.
What is the SMILES notation for CID 170660536?
The canonical SMILES for CID 170660536 is CC(C)c1c2c([c-]c3ccccc13)-c1nccc3sc([Si](C)(C)c4ccccc4)c(c13)N2C.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].
What is the InChIKey of CID 170660536?
The InChIKey is NCDUHMZNOMIZHL-DZTQYQPZSA-N. The full InChI is InChI=1S/C29H27N2SSi.C13H24O2.Ir/c1-18(2)24-21-14-10-9-11-19(21)17-22-26-25-23(15-16-30-26)32-29(28(25)31(3)27(22)24)33(4,5)20-12-7-6-8-13-20;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-16,18H,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of CID 170660536?
CID 170660536 has a molecular weight of 868.25 g/mol, XLogP of 10.81, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170660536 is sourced from PubChem (CID 170660536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).