CID 165161112

C38H19F12IrN2O3- — CID 165161112

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-c1nccc2ccccc12
InChIInChI=1S/C29H15N2O.C9H4F12O2.Ir/c1-2-8-18-17(7-1)15-16-30-25(18)21-11-6-13-23-27-29(32-28(21)23)22-12-5-10-20-19-9-3-4-14-24(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-;
InChIKeyBCKZLKBXWSPNDX-FJOGWHKWSA-N
MW971.77 g/mol
LogP12.07
Rot. Bonds4

About CID 165161112

CID 165161112 (PubChem CID 165161112) has the molecular formula C38H19F12IrN2O3- and a molecular weight of 971.77 g/mol.

Molecular Properties

Compound NameCID 165161112
PubChem CID165161112
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-c1nccc2ccccc12
InChIInChI=1S/C29H15N2O.C9H4F12O2.Ir/c1-2-8-18-17(7-1)15-16-30-25(18)21-11-6-13-23-27-29(32-28(21)23)22-12-5-10-20-19-9-3-4-14-24(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-;
InChIKeyBCKZLKBXWSPNDX-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 165160933
CID 165160933
19-phenyl-14-oxa-1,18-diazahexacyclo[10.9.1.02,7.08,22.013,21.015,20]docosa-2,4,6,8(22),9,11,13(21),15(20),16,18-decaene
CID 165161281
6-cyclopentyl-1-(6-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium
CID 167337788
CID 176749047
CID 176749047
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;1-(7-methyl-3H-dibenzofuran-3-id-4-yl)-6-propan-2-ylisoquinoline
CID 166026566
(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
CID 160799576
CID 160799576
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-6-(2-methylpropyl)isoquinoline;1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-6-(3,3,3-trifluoropropyl)isoquinoline
CID 169055403
(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 158838254
CID 158838254
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
4-(3H-dibenzofuran-3-id-4-yl)-7-(2-methylpropyl)quinazoline;5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium
CID 157364437

Frequently Asked Questions

What is the IUPAC name of CID 165161112?
The IUPAC name of CID 165161112 (CID 165161112) is not available.
What is the SMILES notation for CID 165161112?
The canonical SMILES for CID 165161112 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-c1nccc2ccccc12.
What is the InChIKey of CID 165161112?
The InChIKey is BCKZLKBXWSPNDX-FJOGWHKWSA-N. The full InChI is InChI=1S/C29H15N2O.C9H4F12O2.Ir/c1-2-8-18-17(7-1)15-16-30-25(18)21-11-6-13-23-27-29(32-28(21)23)22-12-5-10-20-19-9-3-4-14-24(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 165161112?
CID 165161112 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 165161112 is sourced from PubChem (CID 165161112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).