CID 164702290

C45H46IrNOP-2 — CID 164702290

IUPAC—
SMILESCC12c3c[c-]c(-c4ccccn4)cc3C(C)(c3ccccc31)c1ccccc12.O=P(c1[c-]cccc1)(C1CCCCC1)C1CCCCC1.[Ir]
InChIInChI=1S/C27H20N.C18H26OP.Ir/c1-26-19-9-3-5-11-21(19)27(2,22-12-6-4-10-20(22)26)24-17-18(14-15-23(24)26)25-13-7-8-16-28-25;19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;/h3-13,15-17H,1-2H3;1,4-5,10,17-18H,2-3,6-9,12-15H2;/q2*-1;
InChIKeyBSAALSQTMWWSBQ-UHFFFAOYSA-N
MW840.06 g/mol
LogP11.02
Rot. Bonds4

About CID 164702290

CID 164702290 (PubChem CID 164702290) has the molecular formula C45H46IrNOP-2 and a molecular weight of 840.06 g/mol.

Molecular Properties

Compound NameCID 164702290
PubChem CID164702290
Molecular FormulaC45H46IrNOP-2
Molecular Weight840.06 g/mol
Exact Mass840.30
IUPAC Name—
SMILESCC12c3c[c-]c(-c4ccccn4)cc3C(C)(c3ccccc31)c1ccccc12.O=P(c1[c-]cccc1)(C1CCCCC1)C1CCCCC1.[Ir]
InChIInChI=1S/C27H20N.C18H26OP.Ir/c1-26-19-9-3-5-11-21(19)27(2,22-12-6-4-10-20(22)26)24-17-18(14-15-23(24)26)25-13-7-8-16-28-25;19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;/h3-13,15-17H,1-2H3;1,4-5,10,17-18H,2-3,6-9,12-15H2;/q2*-1;
InChIKeyBSAALSQTMWWSBQ-UHFFFAOYSA-N
XLogP11.02
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.06
LogP ≤ 511.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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2-[3-(2,6-dimethylphenyl)benzene-6-id-1-yl]pyridine;iridium;2-(5,5,8,8-tetramethyl-6,7-dihydro-3H-naphthalen-3-id-2-yl)pyridine
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CID 170527408
dicyclohexylphosphorylbenzene;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;iridium
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acetic acid;bis(iridium);bis(2-phenylpyridine)
CID 58163263
iridium;tris(2-phenylpyridine)
CID 23386734
CID 159558057
CID 159558057
carbanide;bis(iridium);bis(2-phenylpyridine);2,7,9,9-tetramethylfluorene
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3-dinaphthalen-2-ylphosphoryl-2H-naphthalen-2-ide;iridium;2-phenylpyridine
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Frequently Asked Questions

What is the IUPAC name of CID 164702290?
The IUPAC name of CID 164702290 (CID 164702290) is not available.
What is the SMILES notation for CID 164702290?
The canonical SMILES for CID 164702290 is CC12c3c[c-]c(-c4ccccn4)cc3C(C)(c3ccccc31)c1ccccc12.O=P(c1[c-]cccc1)(C1CCCCC1)C1CCCCC1.[Ir].
What is the InChIKey of CID 164702290?
The InChIKey is BSAALSQTMWWSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N.C18H26OP.Ir/c1-26-19-9-3-5-11-21(19)27(2,22-12-6-4-10-20(22)26)24-17-18(14-15-23(24)26)25-13-7-8-16-28-25;19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;/h3-13,15-17H,1-2H3;1,4-5,10,17-18H,2-3,6-9,12-15H2;/q2*-1;.
What are the key properties of CID 164702290?
CID 164702290 has a molecular weight of 840.06 g/mol, XLogP of 11.02, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164702290 is sourced from PubChem (CID 164702290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).