CID 159171408

C47H38IrN2O-2 — CID 159171408

IUPAC—
SMILESC.[Ir].[c-]1cc2c(cc1-c1cc(-c3ccccc3)ccn1)C1CCC2CC1.[c-]1ccc(-c2ccc3c(c2)oc2ccccc23)cc1-c1ccccn1
InChIInChI=1S/C23H14NO.C23H20N.CH4.Ir/c1-2-10-22-19(8-1)20-12-11-17(15-23(20)25-22)16-6-5-7-18(14-16)21-9-3-4-13-24-21;1-2-4-16(5-3-1)19-12-13-24-23(15-19)20-10-11-21-17-6-8-18(9-7-17)22(21)14-20;;/h1-6,8-15H;1-5,11-15,17-18H,6-9H2;1H4;/q2*-1;;
InChIKeyQZBKAEZGNQYLFG-UHFFFAOYSA-N
MW839.05 g/mol
LogP12.72
Rot. Bonds4

About CID 159171408

CID 159171408 (PubChem CID 159171408) has the molecular formula C47H38IrN2O-2 and a molecular weight of 839.05 g/mol.

Molecular Properties

Compound NameCID 159171408
PubChem CID159171408
Molecular FormulaC47H38IrN2O-2
Molecular Weight839.05 g/mol
Exact Mass839.26
IUPAC Name—
SMILESC.[Ir].[c-]1cc2c(cc1-c1cc(-c3ccccc3)ccn1)C1CCC2CC1.[c-]1ccc(-c2ccc3c(c2)oc2ccccc23)cc1-c1ccccn1
InChIInChI=1S/C23H14NO.C23H20N.CH4.Ir/c1-2-10-22-19(8-1)20-12-11-17(15-23(20)25-22)16-6-5-7-18(14-16)21-9-3-4-13-24-21;1-2-4-16(5-3-1)19-12-13-24-23(15-19)20-10-11-21-17-6-8-18(9-7-17)22(21)14-20;;/h1-6,8-15H;1-5,11-15,17-18H,6-9H2;1H4;/q2*-1;;
InChIKeyQZBKAEZGNQYLFG-UHFFFAOYSA-N
XLogP12.72
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.05
LogP ≤ 512.72
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

CID 140756444
CID 140756444
2-(3H-dibenzofuran-3-id-4-yl)-4-phenylpyridine;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine
CID 156686685
iridium;2-(7-naphthalen-1-yl-3H-dibenzofuran-3-id-2-yl)-4-phenylpyridine;trimethyl-[6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]silane
CID 169038570
iridium;2-(7-naphthalen-1-yl-3H-dibenzofuran-3-id-2-yl)-4-phenylpyridine;trimethyl-[4-methyl-6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]silane
CID 169039406
iridium;2-[3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine
CID 171461304
4-benzyl-2-(8-phenyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;2-phenylpyridine
CID 162707908
4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium
CID 167425271
2-[3-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium
CID 140587213
iridium;4-methyl-2-(7-methyl-3H-dibenzofuran-3-id-4-yl)pyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine
CID 156686775
2-[7-(4-fluorophenyl)-3H-dibenzofuran-3-id-2-yl]-4-phenylpyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane
CID 166577647
iridium(3+);2-phenyl-5-[3-[3-[2-[2-[3-[2-[3-(7-pyridin-2-yl-8H-dibenzofuran-8-id-2-yl)phenyl]phenyl]benzene-6-id-1-yl]-4-pyridinyl]phenyl]phenyl]phenyl]pyridine
CID 162697644
iridium;2-(7-phenyl-3H-dibenzofuran-3-id-2-yl)pyridine;trimethyl-[4-methyl-6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]germane
CID 166576951

Frequently Asked Questions

What is the IUPAC name of CID 159171408?
The IUPAC name of CID 159171408 (CID 159171408) is not available.
What is the SMILES notation for CID 159171408?
The canonical SMILES for CID 159171408 is C.[Ir].[c-]1cc2c(cc1-c1cc(-c3ccccc3)ccn1)C1CCC2CC1.[c-]1ccc(-c2ccc3c(c2)oc2ccccc23)cc1-c1ccccn1.
What is the InChIKey of CID 159171408?
The InChIKey is QZBKAEZGNQYLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14NO.C23H20N.CH4.Ir/c1-2-10-22-19(8-1)20-12-11-17(15-23(20)25-22)16-6-5-7-18(14-16)21-9-3-4-13-24-21;1-2-4-16(5-3-1)19-12-13-24-23(15-19)20-10-11-21-17-6-8-18(9-7-17)22(21)14-20;;/h1-6,8-15H;1-5,11-15,17-18H,6-9H2;1H4;/q2*-1;;.
What are the key properties of CID 159171408?
CID 159171408 has a molecular weight of 839.05 g/mol, XLogP of 12.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159171408 is sourced from PubChem (CID 159171408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).