CID 154600559

C43H34IrN2O-2 — CID 154600559

IUPAC—
SMILESCc1ccc(-c2[c-]cccc2)nc1.Cc1cnc(-c2[c-]ccc3oc4cc5c6c(c7c(c5cc4c23)C=CCC7)CCC=C6)cc1C.[Ir]
InChIInChI=1S/C31H24NO.C12H10N.Ir/c1-18-14-28(32-17-19(18)2)24-12-7-13-29-31(24)27-15-25-22-10-5-3-8-20(22)21-9-4-6-11-23(21)26(25)16-30(27)33-29;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h5-7,10-11,13-17H,3-4,8-9H2,1-2H3;2-5,7-9H,1H3;/q2*-1;
InChIKeyOUQZOQUCLJNFMG-UHFFFAOYSA-N
MW786.97 g/mol
LogP10.99
Rot. Bonds2

About CID 154600559

CID 154600559 (PubChem CID 154600559) has the molecular formula C43H34IrN2O-2 and a molecular weight of 786.97 g/mol.

Molecular Properties

Compound NameCID 154600559
PubChem CID154600559
Molecular FormulaC43H34IrN2O-2
Molecular Weight786.97 g/mol
Exact Mass787.23
IUPAC Name—
SMILESCc1ccc(-c2[c-]cccc2)nc1.Cc1cnc(-c2[c-]ccc3oc4cc5c6c(c7c(c5cc4c23)C=CCC7)CCC=C6)cc1C.[Ir]
InChIInChI=1S/C31H24NO.C12H10N.Ir/c1-18-14-28(32-17-19(18)2)24-12-7-13-29-31(24)27-15-25-22-10-5-3-8-20(22)21-9-4-6-11-23(21)26(25)16-30(27)33-29;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h5-7,10-11,13-17H,3-4,8-9H2,1-2H3;2-5,7-9H,1H3;/q2*-1;
InChIKeyOUQZOQUCLJNFMG-UHFFFAOYSA-N
XLogP10.99
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.97
LogP ≤ 510.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,5-dimethyl-2-(6,7,8,9-tetrahydro-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;5-methyl-2-phenylpyridine
CID 170518801
4,5-dimethyl-2-(2-methyl-8H-[1]benzothiolo[6,7-b][1]benzofuran-8-id-7-yl)pyridine;iridium;5-methyl-2-phenylpyridine
CID 168829554
iridium;2-(2-methyl-8H-[1]benzothiolo[5,4-b][1]benzofuran-8-id-7-yl)-4,5-bis(trideuteriomethyl)pyridine;5-methyl-2-phenylpyridine
CID 168829214
4-(dideuteriomethyl)-2-(2-methyl-8H-[1]benzothiolo[6,7-b][1]benzofuran-8-id-7-yl)-5-(trideuteriomethyl)pyridine;iridium;5-methyl-2-phenylpyridine
CID 168829911
iridium;5-methyl-2-phenylpyridine;trimethyl-[6-(5-methyl-2-pyridinyl)-7H-dibenzofuran-7-id-3-yl]silane
CID 155608840
2-(3H-dibenzofuran-3-id-4-yl)-5-methylpyridine;iridium;4-methyl-2-phenyl-5-propan-2-ylpyridine
CID 164797600
2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium;5-methyl-2-phenylpyridine
CID 140775803
iridium;5-methyl-2-(3-naphtho[2,1-b][1]benzofuran-4-ylbenzene-6-id-1-yl)pyridine;5-methyl-2-phenylpyridine
CID 172506670
2-(7H-[1]benzothiolo[5,6-b][1]benzofuran-7-id-8-yl)-4-tert-butyl-5-methylpyridine;iridium;5-methyl-2-phenylpyridine
CID 168829924
[2-([1]benzofuro[3,2-c]pyridin-3-yl)benzene-3-id-1-yl]-trimethylsilane;iridium;2-phenyl-5-(trideuteriomethyl)pyridine
CID 155619239
2-(2,8-dimethyl-3H-dibenzofuran-3-id-4-yl)-4,5-dimethylpyridine;iridium;2-phenylpyridine
CID 167425258
8-(3H-dibenzofuran-3-id-4-yl)-7-methyl-14-oxa-1,7,9-triazaoctacyclo[16.10.1.02,17.04,15.05,13.06,10.022,29.023,28]nonacosa-2(17),3,5(13),6(10),8,11,15,18,20,22(29),23,25,27-tridecaene;iridium;5-methyl-2-phenylpyridine
CID 176796365

Frequently Asked Questions

What is the IUPAC name of CID 154600559?
The IUPAC name of CID 154600559 (CID 154600559) is not available.
What is the SMILES notation for CID 154600559?
The canonical SMILES for CID 154600559 is Cc1ccc(-c2[c-]cccc2)nc1.Cc1cnc(-c2[c-]ccc3oc4cc5c6c(c7c(c5cc4c23)C=CCC7)CCC=C6)cc1C.[Ir].
What is the InChIKey of CID 154600559?
The InChIKey is OUQZOQUCLJNFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24NO.C12H10N.Ir/c1-18-14-28(32-17-19(18)2)24-12-7-13-29-31(24)27-15-25-22-10-5-3-8-20(22)21-9-4-6-11-23(21)26(25)16-30(27)33-29;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h5-7,10-11,13-17H,3-4,8-9H2,1-2H3;2-5,7-9H,1H3;/q2*-1;.
What are the key properties of CID 154600559?
CID 154600559 has a molecular weight of 786.97 g/mol, XLogP of 10.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 154600559 is sourced from PubChem (CID 154600559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).