CID 165160933

C38H19F12IrN2O3- — CID 165160933

IUPAC—
SMILESO=C(/C=C(\O)C(C(F)(F)F)C(F)(F)F)C(C(F)(F)F)C(F)(F)F.[Ir].[c-]1ccc2c(oc3c4cccc5c6ccccc6n(c54)c23)c1-c1cc2ccccc2cn1
InChIInChI=1S/C29H15N2O.C9H4F12O2.Ir/c1-2-8-18-16-30-24(15-17(18)7-1)21-11-6-13-23-27-29(32-28(21)23)22-12-5-10-20-19-9-3-4-14-25(19)31(27)26(20)22;10-6(11,12)4(7(13,14)15)2(22)1-3(23)5(8(16,17)18)9(19,20)21;/h1-10,12-16H;1,4-5,22H;/q-1;;/b;2-1-;
InChIKeyVJKQZIRRGBKVTL-FJOGWHKWSA-N
MW971.77 g/mol
LogP12.07
Rot. Bonds4

About CID 165160933

CID 165160933 (PubChem CID 165160933) has the molecular formula C38H19F12IrN2O3- and a molecular weight of 971.77 g/mol.

Molecular Properties

Compound NameCID 165160933
PubChem CID165160933
Molecular FormulaC38H19F12IrN2O3-
Molecular Weight971.77 g/mol
Exact Mass972.08
IUPAC Name—
SMILESO=C(/C=C(\O)C(C(F)(F)F)C(F)(F)F)C(C(F)(F)F)C(F)(F)F.[Ir].[c-]1ccc2c(oc3c4cccc5c6ccccc6n(c54)c23)c1-c1cc2ccccc2cn1
InChIInChI=1S/C29H15N2O.C9H4F12O2.Ir/c1-2-8-18-16-30-24(15-17(18)7-1)21-11-6-13-23-27-29(32-28(21)23)22-12-5-10-20-19-9-3-4-14-25(19)31(27)26(20)22;10-6(11,12)4(7(13,14)15)2(22)1-3(23)5(8(16,17)18)9(19,20)21;/h1-10,12-16H;1,4-5,22H;/q-1;;/b;2-1-;
InChIKeyVJKQZIRRGBKVTL-FJOGWHKWSA-N
XLogP12.07
TPSA67.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500971.77
LogP ≤ 512.07
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

CID 165161112
CID 165161112
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;3-(6,7,8,9-tetrahydro-3H-dibenzofuran-3-id-4-yl)isoquinoline
CID 170518826
CID 168733855
CID 168733855
5-(3H-dibenzofuran-3-id-4-yl)-2-(2,6-dimethylphenyl)thieno[2,3-c]pyridine;5-(3H-dibenzofuran-3-id-4-yl)-2-phenylthieno[2,3-c]pyridine;bis(4-hydroxypent-3-en-2-one);bis(iridium)
CID 161388618
(Z)-4-hydroxypent-3-en-2-one;iridium;3-(6,7,8,9-tetrahydro-3H-dibenzothiophen-3-id-4-yl)isoquinoline
CID 162453506
CID 176749047
CID 176749047
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;10-[4-[6-phenyl-3-(trideuteriomethyl)naphthalen-2-yl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-9H-[1]benzofuro[3,2-h]quinolin-9-ide
CID 176779339
5-(3H-dibenzofuran-3-id-4-yl)-2-[3,5-di(propan-2-yl)phenyl]thieno[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155626067
2-(4-tert-butyl-2,6-dimethylphenyl)-5-(3H-dibenzofuran-3-id-4-yl)furo[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155626295
iridium;3-(7-phenyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane
CID 166575511
3-[6-([1]benzothiolo[3,2-c]pyridin-3-yl)-3,7-dihydrodibenzofuran-3,7-diid-4-yl]-[1]benzothiolo[3,2-c]pyridine;bis((Z)-4-hydroxy-3-methylpent-3-en-2-one);platinum
CID 171419757
18-(3H-dibenzofuran-3-id-4-yl)-19-methyl-1,17,19-triazahexacyclo[10.9.1.02,7.08,22.013,21.016,20]docosa-2,4,6,8(22),9,11,13(21),14,16(20),17-decaene;iridium;5-methyl-2-phenylpyridine
CID 176796444

Frequently Asked Questions

What is the IUPAC name of CID 165160933?
The IUPAC name of CID 165160933 (CID 165160933) is not available.
What is the SMILES notation for CID 165160933?
The canonical SMILES for CID 165160933 is O=C(/C=C(\O)C(C(F)(F)F)C(F)(F)F)C(C(F)(F)F)C(F)(F)F.[Ir].[c-]1ccc2c(oc3c4cccc5c6ccccc6n(c54)c23)c1-c1cc2ccccc2cn1.
What is the InChIKey of CID 165160933?
The InChIKey is VJKQZIRRGBKVTL-FJOGWHKWSA-N. The full InChI is InChI=1S/C29H15N2O.C9H4F12O2.Ir/c1-2-8-18-16-30-24(15-17(18)7-1)21-11-6-13-23-27-29(32-28(21)23)22-12-5-10-20-19-9-3-4-14-25(19)31(27)26(20)22;10-6(11,12)4(7(13,14)15)2(22)1-3(23)5(8(16,17)18)9(19,20)21;/h1-10,12-16H;1,4-5,22H;/q-1;;/b;2-1-;.
What are the key properties of CID 165160933?
CID 165160933 has a molecular weight of 971.77 g/mol, XLogP of 12.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165160933 is sourced from PubChem (CID 165160933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).