CID 166044021

C51H39IrN3O-2 — CID 166044021

IUPAC—
SMILES[2H]C([2H])(c1ccc(-c2ccnc(-c3[c-]ccc4c3oc3ccc5c(c6ccccc6n5-c5ccccc5)c34)c2)cc1)C(C)(C)C.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C40H31N2O.C11H8N.Ir/c1-40(2,3)25-26-16-18-27(19-17-26)28-22-23-41-33(24-28)30-13-9-14-32-38-36(43-39(30)32)21-20-35-37(38)31-12-7-8-15-34(31)42(35)29-10-5-4-6-11-29;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-12,14-24H,25H2,1-3H3;1-6,8-9H;/q2*-1;/i25D2;;
InChIKeyQVDBDWQHCZCIPR-LNWRQOIUSA-N
MW904.12 g/mol
LogP13.35
Rot. Bonds5

About CID 166044021

CID 166044021 (PubChem CID 166044021) has the molecular formula C51H39IrN3O-2 and a molecular weight of 904.12 g/mol.

Molecular Properties

Compound NameCID 166044021
PubChem CID166044021
Molecular FormulaC51H39IrN3O-2
Molecular Weight904.12 g/mol
Exact Mass904.29
IUPAC Name—
SMILES[2H]C([2H])(c1ccc(-c2ccnc(-c3[c-]ccc4c3oc3ccc5c(c6ccccc6n5-c5ccccc5)c34)c2)cc1)C(C)(C)C.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C40H31N2O.C11H8N.Ir/c1-40(2,3)25-26-16-18-27(19-17-26)28-22-23-41-33(24-28)30-13-9-14-32-38-36(43-39(30)32)21-20-35-37(38)31-12-7-8-15-34(31)42(35)29-10-5-4-6-11-29;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-12,14-24H,25H2,1-3H3;1-6,8-9H;/q2*-1;/i25D2;;
InChIKeyQVDBDWQHCZCIPR-LNWRQOIUSA-N
XLogP13.35
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500904.12
LogP ≤ 513.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 166043896
CID 166043896
4-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-pyridinyl]-7-phenyl-3H-[1]benzofuro[2,3-b]carbazol-3-ide;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 166044015
4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium;10-pyridin-2-yl-9H-[1]benzofuro[3,2-h]quinolin-9-ide
CID 172522673
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(8-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166578223
2-(1,1-dideuterio-2,2-dimethylpropyl)-10-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-9H-[1]benzofuro[3,2-h]quinolin-9-ide;4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium
CID 172522747
dimethyl(phosphanyl)phosphane;iridium;9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole;4-phenyl-2-phenylpyridine;2-phenylpyridine
CID 158033018
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;[dideuterio-[2-[6-(3-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]-4-pyridinyl]methyl]-trimethylsilane;iridium
CID 168731010
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(2,3-dimethyl-8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)pyridine;iridium;2-phenylpyridine
CID 168829462
9-[4-[4-[3,6-bis(2,2-dimethylpropyl)carbazol-9-yl]phenyl]phenyl]-3,6-bis(2,2-dimethylpropyl)carbazole;9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazole;bis(iridium(3+));methane;hexakis(2-phenylpyridine)
CID 162159905
4-[4-(2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium;3-methyl-10-pyridin-2-yl-9H-[1]benzofuro[2,3-f]quinolin-9-ide
CID 172522494
iridium;2-phenylpyridine;9-phenyl-3-[3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]carbazole
CID 153423282
5-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;iridium;2-(5-phenyl-9H-naphtho[2,1-b][1]benzofuran-9-id-8-yl)-4,5-bis(trideuteriomethyl)pyridine
CID 171051737

Frequently Asked Questions

What is the IUPAC name of CID 166044021?
The IUPAC name of CID 166044021 (CID 166044021) is not available.
What is the SMILES notation for CID 166044021?
The canonical SMILES for CID 166044021 is [2H]C([2H])(c1ccc(-c2ccnc(-c3[c-]ccc4c3oc3ccc5c(c6ccccc6n5-c5ccccc5)c34)c2)cc1)C(C)(C)C.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of CID 166044021?
The InChIKey is QVDBDWQHCZCIPR-LNWRQOIUSA-N. The full InChI is InChI=1S/C40H31N2O.C11H8N.Ir/c1-40(2,3)25-26-16-18-27(19-17-26)28-22-23-41-33(24-28)30-13-9-14-32-38-36(43-39(30)32)21-20-35-37(38)31-12-7-8-15-34(31)42(35)29-10-5-4-6-11-29;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-12,14-24H,25H2,1-3H3;1-6,8-9H;/q2*-1;/i25D2;;.
What are the key properties of CID 166044021?
CID 166044021 has a molecular weight of 904.12 g/mol, XLogP of 13.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166044021 is sourced from PubChem (CID 166044021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).