CID 164795877

C44H31IrN4 — CID 164795877

IUPAC—
SMILESCc1cccc(C)c1N1[CH-]N(c2[c-]cc3c(c2)c2cccc4c5ccccc5n3c24)c2ccccc21.[Ir+3].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C33H23N3.C11H8N.Ir/c1-21-9-7-10-22(2)32(21)35-20-34(30-15-5-6-16-31(30)35)23-17-18-29-27(19-23)26-13-8-12-25-24-11-3-4-14-28(24)36(29)33(25)26;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h3-16,18-20H,1-2H3;1-6,8-9H;/q-2;-1;+3
InChIKeyGDLAMDKGOHGZNT-UHFFFAOYSA-N
MW807.98 g/mol
LogP11.21
Rot. Bonds3

About CID 164795877

CID 164795877 (PubChem CID 164795877) has the molecular formula C44H31IrN4 and a molecular weight of 807.98 g/mol.

Molecular Properties

Compound NameCID 164795877
PubChem CID164795877
Molecular FormulaC44H31IrN4
Molecular Weight807.98 g/mol
Exact Mass808.22
IUPAC Name—
SMILESCc1cccc(C)c1N1[CH-]N(c2[c-]cc3c(c2)c2cccc4c5ccccc5n3c24)c2ccccc21.[Ir+3].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C33H23N3.C11H8N.Ir/c1-21-9-7-10-22(2)32(21)35-20-34(30-15-5-6-16-31(30)35)23-17-18-29-27(19-23)26-13-8-12-25-24-11-3-4-14-28(24)36(29)33(25)26;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h3-16,18-20H,1-2H3;1-6,8-9H;/q-2;-1;+3
InChIKeyGDLAMDKGOHGZNT-UHFFFAOYSA-N
XLogP11.21
TPSA23.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.98
LogP ≤ 511.21
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 164796105
CID 164796105
CID 164796203
CID 164796203
CID 164795893
CID 164795893
CID 164803445
CID 164803445
CID 164796179
CID 164796179
CID 164796161
CID 164796161
CID 164795994
CID 164795994
CID 164796091
CID 164796091
CID 164803355
CID 164803355
iridium(3+);9-(2-methylpropyl)-3-pyridin-2-yl-2H-carbazol-2-ide;bis(2-phenylpyridine)
CID 59500152
CID 164795810
CID 164795810
CID 164803437
CID 164803437

Frequently Asked Questions

What is the IUPAC name of CID 164795877?
The IUPAC name of CID 164795877 (CID 164795877) is not available.
What is the SMILES notation for CID 164795877?
The canonical SMILES for CID 164795877 is Cc1cccc(C)c1N1[CH-]N(c2[c-]cc3c(c2)c2cccc4c5ccccc5n3c24)c2ccccc21.[Ir+3].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of CID 164795877?
The InChIKey is GDLAMDKGOHGZNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23N3.C11H8N.Ir/c1-21-9-7-10-22(2)32(21)35-20-34(30-15-5-6-16-31(30)35)23-17-18-29-27(19-23)26-13-8-12-25-24-11-3-4-14-28(24)36(29)33(25)26;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h3-16,18-20H,1-2H3;1-6,8-9H;/q-2;-1;+3.
What are the key properties of CID 164795877?
CID 164795877 has a molecular weight of 807.98 g/mol, XLogP of 11.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164795877 is sourced from PubChem (CID 164795877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).