CID 159075298

C101H78F3Ir2N6O6-3 — CID 159075298

IUPAC—
SMILESCCO.CCn1c2ccccc2c2cc[c-]c(-c3ccccn3)c21.CO.CO.CO.FC(F)(F)Cn1c2ccccc2c2cc[c-]c(-c3ccccn3)c21.[Ir].[Ir].[c-]1cc2oc3cc4c5ccccc5c5ccccc5c4cc3c2cc1-c1ccccn1.c1ccc(-c2ccc3oc4cc5c6ccccc6c6ccccc6c5cc4c3c2)nc1
InChIInChI=1S/C29H17NO.C29H16NO.C19H12F3N2.C19H15N2.C2H6O.3CH4O.2Ir/c2*1-3-9-21-19(7-1)20-8-2-4-10-22(20)24-17-29-26(16-23(21)24)25-15-18(12-13-28(25)31-29)27-11-5-6-14-30-27;20-19(21,22)12-24-17-10-2-1-6-13(17)14-7-5-8-15(18(14)24)16-9-3-4-11-23-16;1-2-21-18-12-4-3-8-14(18)15-9-7-10-16(19(15)21)17-11-5-6-13-20-17;1-2-3;3*1-2;;/h1-17H;1-11,13-17H;1-7,9-11H,12H2;3-9,11-13H,2H2,1H3;3H,2H2,1H3;3*2H,1H3;;/q;3*-1;;;;;;
InChIKeySHWJJPMWSYBVRB-UHFFFAOYSA-N
MW1913.20 g/mol
LogP24.73
Rot. Bonds6

About CID 159075298

CID 159075298 (PubChem CID 159075298) has the molecular formula C101H78F3Ir2N6O6-3 and a molecular weight of 1913.20 g/mol.

Molecular Properties

Compound NameCID 159075298
PubChem CID159075298
Molecular FormulaC101H78F3Ir2N6O6-3
Molecular Weight1913.20 g/mol
Exact Mass1913.52
IUPAC Name—
SMILESCCO.CCn1c2ccccc2c2cc[c-]c(-c3ccccn3)c21.CO.CO.CO.FC(F)(F)Cn1c2ccccc2c2cc[c-]c(-c3ccccn3)c21.[Ir].[Ir].[c-]1cc2oc3cc4c5ccccc5c5ccccc5c4cc3c2cc1-c1ccccn1.c1ccc(-c2ccc3oc4cc5c6ccccc6c6ccccc6c5cc4c3c2)nc1
InChIInChI=1S/C29H17NO.C29H16NO.C19H12F3N2.C19H15N2.C2H6O.3CH4O.2Ir/c2*1-3-9-21-19(7-1)20-8-2-4-10-22(20)24-17-29-26(16-23(21)24)25-15-18(12-13-28(25)31-29)27-11-5-6-14-30-27;20-19(21,22)12-24-17-10-2-1-6-13(17)14-7-5-8-15(18(14)24)16-9-3-4-11-23-16;1-2-21-18-12-4-3-8-14(18)15-9-7-10-16(19(15)21)17-11-5-6-13-20-17;1-2-3;3*1-2;;/h1-17H;1-11,13-17H;1-7,9-11H,12H2;3-9,11-13H,2H2,1H3;3H,2H2,1H3;3*2H,1H3;;/q;3*-1;;;;;;
InChIKeySHWJJPMWSYBVRB-UHFFFAOYSA-N
XLogP24.73
TPSA168.62 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001913.20
LogP ≤ 524.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

CID 154600612
CID 154600612
[6-(7H-[1]benzofuro[2,3-b]pyridin-7-id-6-yl)-3-pyridinyl]-trimethylsilane;[6-([1]benzofuro[2,3-b]pyridin-6-yl)-3-pyridinyl]-trimethylsilane;ethanol;iridium;iridium(3+);methanol;trifluoromethanesulfonic acid;tetrakis(trimethyl-(6-phenyl-3-pyridinyl)silane)
CID 159414577
iridium(3+);9-(2-methylpropyl)-1-pyridin-2-yl-2H-carbazol-2-ide;bis(2-phenylpyridine)
CID 59500210
2-(3H-dibenzofuran-3-id-2-yl)-5-methyl-4-(pyridin-4-ylmethyl)pyridine;2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium
CID 162710128
9-ethyl-3-(3-pyridin-2-ylphenyl)carbazole
CID 58435161
4-benzyl-2-(8-phenyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;2-phenylpyridine
CID 162707908
2-(2H-dibenzofuran-2-id-3-yl)-5-methylpyridine;2-(3H-dibenzofuran-3-id-2-yl)-4-methylpyridine;2-(3H-dibenzofuran-3-id-2-yl)-5-methylpyridine;2-(3H-dibenzofuran-3-id-4-yl)-5-methylpyridine;tetrakis(iridium);tetrakis(4-methyl-5-phenyl-2-phenylpyridine)
CID 162181234
CID 166044002
CID 166044002
9-ethyl-3-pyridin-2-yl-2H-carbazol-2-ide;(Z)-4-hydroxypent-3-en-2-one;platinum
CID 139253847
4-tert-butyl-2-(3H-dibenzofuran-3-id-2-yl)pyridine;2-[2-[dideuterio(phenyl)methyl]benzene-6-id-1-yl]pyridine;iridium
CID 162710170
[6-(3H-dibenzofuran-3-id-2-yl)-4-(4-methylphenyl)-3-pyridinyl]-trimethylsilane;[6-(3H-dibenzothiophen-3-id-2-yl)-4-(4-methylphenyl)-3-pyridinyl]-trimethylsilane;[6-(9-ethyl-2H-carbazol-2-id-3-yl)-4-(4-methylphenyl)-3-pyridinyl]-trimethylsilane;tetrakis(iridium);tetrakis(2-phenylpyridine);trimethyl-[4-(4-methylphenyl)-6-(9-phenyl-2H-carbazol-2-id-3-yl)-3-pyridinyl]silane
CID 160737438
6-pyridin-2-yl-[1]benzofuro[2,3-c]pyridine
CID 90140834

Frequently Asked Questions

What is the IUPAC name of CID 159075298?
The IUPAC name of CID 159075298 (CID 159075298) is not available.
What is the SMILES notation for CID 159075298?
The canonical SMILES for CID 159075298 is CCO.CCn1c2ccccc2c2cc[c-]c(-c3ccccn3)c21.CO.CO.CO.FC(F)(F)Cn1c2ccccc2c2cc[c-]c(-c3ccccn3)c21.[Ir].[Ir].[c-]1cc2oc3cc4c5ccccc5c5ccccc5c4cc3c2cc1-c1ccccn1.c1ccc(-c2ccc3oc4cc5c6ccccc6c6ccccc6c5cc4c3c2)nc1.
What is the InChIKey of CID 159075298?
The InChIKey is SHWJJPMWSYBVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17NO.C29H16NO.C19H12F3N2.C19H15N2.C2H6O.3CH4O.2Ir/c2*1-3-9-21-19(7-1)20-8-2-4-10-22(20)24-17-29-26(16-23(21)24)25-15-18(12-13-28(25)31-29)27-11-5-6-14-30-27;20-19(21,22)12-24-17-10-2-1-6-13(17)14-7-5-8-15(18(14)24)16-9-3-4-11-23-16;1-2-21-18-12-4-3-8-14(18)15-9-7-10-16(19(15)21)17-11-5-6-13-20-17;1-2-3;3*1-2;;/h1-17H;1-11,13-17H;1-7,9-11H,12H2;3-9,11-13H,2H2,1H3;3H,2H2,1H3;3*2H,1H3;;/q;3*-1;;;;;;.
What are the key properties of CID 159075298?
CID 159075298 has a molecular weight of 1913.20 g/mol, XLogP of 24.73, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159075298 is sourced from PubChem (CID 159075298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).