CID 164803445

C46H29IrN3-2 — CID 164803445

IUPAC—
SMILES[Ir].[c-]1cc2c(cc1-c1ccc(-c3ccccc3)cn1)c1cc(-c3ccccc3)cc3c4ccccc4n2c13.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C35H21N2.C11H8N.Ir/c1-3-9-23(10-4-1)26-15-17-32(36-22-26)25-16-18-34-29(19-25)31-21-27(24-11-5-2-6-12-24)20-30-28-13-7-8-14-33(28)37(34)35(30)31;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-15,17-22H;1-6,8-9H;/q2*-1;
InChIKeyQSKCFQDHDGMZIB-UHFFFAOYSA-N
MW815.98 g/mol
LogP11.58
Rot. Bonds4

About CID 164803445

CID 164803445 (PubChem CID 164803445) has the molecular formula C46H29IrN3-2 and a molecular weight of 815.98 g/mol.

Molecular Properties

Compound NameCID 164803445
PubChem CID164803445
Molecular FormulaC46H29IrN3-2
Molecular Weight815.98 g/mol
Exact Mass816.20
IUPAC Name—
SMILES[Ir].[c-]1cc2c(cc1-c1ccc(-c3ccccc3)cn1)c1cc(-c3ccccc3)cc3c4ccccc4n2c13.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C35H21N2.C11H8N.Ir/c1-3-9-23(10-4-1)26-15-17-32(36-22-26)25-16-18-34-29(19-25)31-21-27(24-11-5-2-6-12-24)20-30-28-13-7-8-14-33(28)37(34)35(30)31;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-15,17-22H;1-6,8-9H;/q2*-1;
InChIKeyQSKCFQDHDGMZIB-UHFFFAOYSA-N
XLogP11.58
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.98
LogP ≤ 511.58
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 164803221
CID 164803221
CID 164803154
CID 164803154
iridium(3+);9-(2-methylpropyl)-3-pyridin-2-yl-2H-carbazol-2-ide;bis(2-phenylpyridine)
CID 59500152
pentakis(iridium);2-methyl-6-(4-phenylbenzene-6-id-1-yl)pyridine;4-methyl-2-(4-phenylbenzene-6-id-1-yl)pyridine;2-methyl-6-phenylpyridine;bis(2-(4-phenylbenzene-6-id-1-yl)pyridine);5-phenyl-2-phenylpyridine;tetrakis(2-phenylpyridine)
CID 158247432
iridium;2-phenylpyridine;9-phenyl-3-[3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]carbazole
CID 153423282
9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazole;iridium;2-phenylpyridine
CID 161358611
CID 164803355
CID 164803355
CID 164803260
CID 164803260
iridium;2-phenylpyridine;9-[4-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]carbazole
CID 153423489
2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;5-phenyl-2-phenylpyridine
CID 168823172
CID 168771829
CID 168771829
dimethyl(phosphanyl)phosphane;iridium;9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole;4-phenyl-2-phenylpyridine;2-phenylpyridine
CID 158033018

Frequently Asked Questions

What is the IUPAC name of CID 164803445?
The IUPAC name of CID 164803445 (CID 164803445) is not available.
What is the SMILES notation for CID 164803445?
The canonical SMILES for CID 164803445 is [Ir].[c-]1cc2c(cc1-c1ccc(-c3ccccc3)cn1)c1cc(-c3ccccc3)cc3c4ccccc4n2c13.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of CID 164803445?
The InChIKey is QSKCFQDHDGMZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H21N2.C11H8N.Ir/c1-3-9-23(10-4-1)26-15-17-32(36-22-26)25-16-18-34-29(19-25)31-21-27(24-11-5-2-6-12-24)20-30-28-13-7-8-14-33(28)37(34)35(30)31;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-15,17-22H;1-6,8-9H;/q2*-1;.
What are the key properties of CID 164803445?
CID 164803445 has a molecular weight of 815.98 g/mol, XLogP of 11.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164803445 is sourced from PubChem (CID 164803445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).