2-(11,11-dimethyl-9H-benzo[a]fluoren-9-id-10-yl)pyridine;1,1,1,5,5,5-hexadeuteriopentane-2,4-diol;iridium

C29H30IrNO2- — CID 168745310

IUPAC2-(11,11-dimethyl-9H-benzo[a]fluoren-9-id-10-yl)pyridine;1,1,1,5,5,5-hexadeuteriopentane-2,4-diol;iridium
SMILESCC1(C)c2c(-c3ccccn3)[c-]ccc2-c2ccc3ccccc3c21.[2H]C([2H])([2H])C(O)CC(O)C([2H])([2H])[2H].[Ir]
InChIInChI=1S/C24H18N.C5H12O2.Ir/c1-24(2)22-17-9-4-3-8-16(17)13-14-19(22)18-10-7-11-20(23(18)24)21-12-5-6-15-25-21;1-4(6)3-5(2)7;/h3-10,12-15H,1-2H3;4-7H,3H2,1-2H3;/q-1;;/i;1D3,2D3;
InChIKeyKHFNSTKATIBIGK-RUHQGNAASA-N
MW622.82 g/mol
LogP6.14
Rot. Bonds5

About 2-(11,11-dimethyl-9H-benzo[a]fluoren-9-id-10-yl)pyridine;1,1,1,5,5,5-hexadeuteriopentane-2,4-diol;iridium

2-(11,11-dimethyl-9H-benzo[a]fluoren-9-id-10-yl)pyridine;1,1,1,5,5,5-hexadeuteriopentane-2,4-diol;iridium (PubChem CID 168745310) has the molecular formula C29H30IrNO2- and a molecular weight of 622.82 g/mol. Its IUPAC name is 2-(11,11-dimethyl-9H-benzo[a]fluoren-9-id-10-yl)pyridine;1,1,1,5,5,5-hexadeuteriopentane-2,4-diol;iridium.

Molecular Properties

Compound Name2-(11,11-dimethyl-9H-benzo[a]fluoren-9-id-10-yl)pyridine;1,1,1,5,5,5-hexadeuteriopentane-2,4-diol;iridium
PubChem CID168745310
Molecular FormulaC29H30IrNO2-
Molecular Weight622.82 g/mol
Exact Mass623.23
IUPAC Name2-(11,11-dimethyl-9H-benzo[a]fluoren-9-id-10-yl)pyridine;1,1,1,5,5,5-hexadeuteriopentane-2,4-diol;iridium
SMILESCC1(C)c2c(-c3ccccn3)[c-]ccc2-c2ccc3ccccc3c21.[2H]C([2H])([2H])C(O)CC(O)C([2H])([2H])[2H].[Ir]
InChIInChI=1S/C24H18N.C5H12O2.Ir/c1-24(2)22-17-9-4-3-8-16(17)13-14-19(22)18-10-7-11-20(23(18)24)21-12-5-6-15-25-21;1-4(6)3-5(2)7;/h3-10,12-15H,1-2H3;4-7H,3H2,1-2H3;/q-1;;/i;1D3,2D3;
InChIKeyKHFNSTKATIBIGK-RUHQGNAASA-N
XLogP6.14
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.82
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(11,11-dimethylbenzo[a]fluoren-10-yl)pyridine
CID 168745083
iridium;2-(2H-naphthalen-2-id-1-yl)pyridine;pentane-2,4-dione
CID 164702305
bis(2-(2-naphthalen-1-ylbenzene-6-id-1-yl)pyridine);platinum(2+)
CID 58939493
4-tert-butyl-2-(3-tert-butylbenzene-6-id-1-yl)pyridine;2-(11,11-dimethyl-8H-benzo[a]fluoren-8-id-9-yl)pyridine;iridium
CID 168745084
iridium;2-methyl-3-(2H-naphthalen-2-id-1-yl)pyrazine;pentane-2,4-diol
CID 58219448
2-(2-tert-butyl-11,11-dimethyl-8H-benzo[a]fluoren-8-id-9-yl)pyridine;iridium;2,2,6,6-tetramethylheptane-3,5-diol
CID 168745253
3-(2H-naphthalen-2-id-1-yl)-6-pyridin-2-yl-2H-pyridin-2-ide;yttrium
CID 58813552
2-(10,10-dimethyl-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)quinoline;iridium;[(Z)-4-oxopent-2-en-2-yl]-propan-2-ylazanide
CID 168815344
bis(10H-benzo[h]quinolin-10-ide);bis(pentane-2,4-diol);bis(2-phenylpyridine);platinum;bis(pyridine-2-carboxylic acid)
CID 159338664
13,15-dichloro-17,17-dimethyl-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene
CID 129129461
bis(2-(2H-naphthalen-2-id-1-yl)pyridine);bis(platinum(2+));bis(pyrido[2,3-b]indol-9-ide)
CID 176621902
iridium;methanol;5-(2-methylpropyl)-2-(2H-naphthalen-2-id-1-yl)pyridine
CID 154600620

Frequently Asked Questions

What is the IUPAC name of 2-(11,11-dimethyl-9H-benzo[a]fluoren-9-id-10-yl)pyridine;1,1,1,5,5,5-hexadeuteriopentane-2,4-diol;iridium?
The IUPAC name of 2-(11,11-dimethyl-9H-benzo[a]fluoren-9-id-10-yl)pyridine;1,1,1,5,5,5-hexadeuteriopentane-2,4-diol;iridium (CID 168745310) is 2-(11,11-dimethyl-9H-benzo[a]fluoren-9-id-10-yl)pyridine;1,1,1,5,5,5-hexadeuteriopentane-2,4-diol;iridium.
What is the SMILES notation for 2-(11,11-dimethyl-9H-benzo[a]fluoren-9-id-10-yl)pyridine;1,1,1,5,5,5-hexadeuteriopentane-2,4-diol;iridium?
The canonical SMILES for 2-(11,11-dimethyl-9H-benzo[a]fluoren-9-id-10-yl)pyridine;1,1,1,5,5,5-hexadeuteriopentane-2,4-diol;iridium is CC1(C)c2c(-c3ccccn3)[c-]ccc2-c2ccc3ccccc3c21.[2H]C([2H])([2H])C(O)CC(O)C([2H])([2H])[2H].[Ir].
What is the InChIKey of 2-(11,11-dimethyl-9H-benzo[a]fluoren-9-id-10-yl)pyridine;1,1,1,5,5,5-hexadeuteriopentane-2,4-diol;iridium?
The InChIKey is KHFNSTKATIBIGK-RUHQGNAASA-N. The full InChI is InChI=1S/C24H18N.C5H12O2.Ir/c1-24(2)22-17-9-4-3-8-16(17)13-14-19(22)18-10-7-11-20(23(18)24)21-12-5-6-15-25-21;1-4(6)3-5(2)7;/h3-10,12-15H,1-2H3;4-7H,3H2,1-2H3;/q-1;;/i;1D3,2D3;.
What are the key properties of 2-(11,11-dimethyl-9H-benzo[a]fluoren-9-id-10-yl)pyridine;1,1,1,5,5,5-hexadeuteriopentane-2,4-diol;iridium?
2-(11,11-dimethyl-9H-benzo[a]fluoren-9-id-10-yl)pyridine;1,1,1,5,5,5-hexadeuteriopentane-2,4-diol;iridium has a molecular weight of 622.82 g/mol, XLogP of 6.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(11,11-dimethyl-9H-benzo[a]fluoren-9-id-10-yl)pyridine;1,1,1,5,5,5-hexadeuteriopentane-2,4-diol;iridium is sourced from PubChem (CID 168745310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).