CID 177095931

C39H47IrN2O2Si- — CID 177095931

IUPAC—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1ccc2c(C)c3c([c-]c2c1)c1nccc2cc4c([Si](C)(C)C)ccc3c4n21.[Ir]
InChIInChI=1S/C26H23N2Si.C13H24O2.Ir/c1-15-6-7-19-16(2)24-20-8-9-23(29(3,4)5)21-14-18-10-11-27-26(28(18)25(20)21)22(24)13-17(19)12-15;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-12,14H,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyRZGGRRYLXZJNLA-DZTQYQPZSA-N
MW796.12 g/mol
LogP10.21
Rot. Bonds8

About CID 177095931

CID 177095931 (PubChem CID 177095931) has the molecular formula C39H47IrN2O2Si- and a molecular weight of 796.12 g/mol.

Molecular Properties

Compound NameCID 177095931
PubChem CID177095931
Molecular FormulaC39H47IrN2O2Si-
Molecular Weight796.12 g/mol
Exact Mass796.30
IUPAC Name—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1ccc2c(C)c3c([c-]c2c1)c1nccc2cc4c([Si](C)(C)C)ccc3c4n21.[Ir]
InChIInChI=1S/C26H23N2Si.C13H24O2.Ir/c1-15-6-7-19-16(2)24-20-8-9-23(29(3,4)5)21-14-18-10-11-27-26(28(18)25(20)21)22(24)13-17(19)12-15;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-12,14H,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyRZGGRRYLXZJNLA-DZTQYQPZSA-N
XLogP10.21
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.12
LogP ≤ 510.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

CID 177095973
CID 177095973
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;[7-(2,2-dimethylpropyl)-1-(7-methyl-4-trimethylsilyl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[2,3-c]pyridin-4-yl]-trimethylsilane;iridium
CID 176855299
CID 177120102
CID 177120102
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;bis([1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane);iridium
CID 155638334
(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
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;bis(1-(1H-naphthalen-1-id-2-yl)benzo[g]isoquinoline)
CID 176724006
CID 177109323
CID 177109323
[1-(4-tert-butyl-6-methyl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[2,3-c]pyridin-7-yl]-trimethylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 171746657
CID 177109378
CID 177109378
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;trimethyl-[6-(4-trimethylsilyl-1H-naphthalen-1-id-2-yl)pyrimidin-4-yl]silane
CID 177122616
CID 170658587
CID 170658587
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;[3-(4-fluoro-7,8-dimethyl-[1]benzothiolo[2,3-c]pyridin-1-yl)-4H-naphthalen-4-id-1-yl]-trimethylsilane;iridium
CID 177073356

Frequently Asked Questions

What is the IUPAC name of CID 177095931?
The IUPAC name of CID 177095931 (CID 177095931) is not available.
What is the SMILES notation for CID 177095931?
The canonical SMILES for CID 177095931 is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1ccc2c(C)c3c([c-]c2c1)c1nccc2cc4c([Si](C)(C)C)ccc3c4n21.[Ir].
What is the InChIKey of CID 177095931?
The InChIKey is RZGGRRYLXZJNLA-DZTQYQPZSA-N. The full InChI is InChI=1S/C26H23N2Si.C13H24O2.Ir/c1-15-6-7-19-16(2)24-20-8-9-23(29(3,4)5)21-14-18-10-11-27-26(28(18)25(20)21)22(24)13-17(19)12-15;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-12,14H,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of CID 177095931?
CID 177095931 has a molecular weight of 796.12 g/mol, XLogP of 10.21, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177095931 is sourced from PubChem (CID 177095931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).