CID 164796091

C38H27IrN4 — CID 164796091

IUPAC—
SMILESCN1[CH-]N(c2[c-]c3c(cc2)c2cccc4c5ccccc5n3c24)c2ccccc21.Cc1ccc(-c2[c-]cccc2)nc1.[Ir+3]
InChIInChI=1S/C26H17N3.C12H10N.Ir/c1-27-16-28(24-12-5-4-11-23(24)27)17-13-14-19-21-9-6-8-20-18-7-2-3-10-22(18)29(26(20)21)25(19)15-17;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h2-14,16H,1H3;2-5,7-9H,1H3;/q-2;-1;+3
InChIKeyNIRAVUWSYRGLSU-UHFFFAOYSA-N
MW731.88 g/mol
LogP9.20
Rot. Bonds2

About CID 164796091

CID 164796091 (PubChem CID 164796091) has the molecular formula C38H27IrN4 and a molecular weight of 731.88 g/mol.

Molecular Properties

Compound NameCID 164796091
PubChem CID164796091
Molecular FormulaC38H27IrN4
Molecular Weight731.88 g/mol
Exact Mass732.19
IUPAC Name—
SMILESCN1[CH-]N(c2[c-]c3c(cc2)c2cccc4c5ccccc5n3c24)c2ccccc21.Cc1ccc(-c2[c-]cccc2)nc1.[Ir+3]
InChIInChI=1S/C26H17N3.C12H10N.Ir/c1-27-16-28(24-12-5-4-11-23(24)27)17-13-14-19-21-9-6-8-20-18-7-2-3-10-22(18)29(26(20)21)25(19)15-17;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h2-14,16H,1H3;2-5,7-9H,1H3;/q-2;-1;+3
InChIKeyNIRAVUWSYRGLSU-UHFFFAOYSA-N
XLogP9.20
TPSA23.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.88
LogP ≤ 59.20
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 164795810
CID 164795810
CID 164795970
CID 164795970
CID 164796105
CID 164796105
iridium;5-methyl-2-phenylpyridine;9-methyl-8-phenyl-7,9,15-triazaheptacyclo[13.10.1.02,14.03,11.06,10.016,21.022,26]hexacosa-1(25),2(14),3(11),4,6(10),7,12,16,18,20,22(26),23-dodecaene
CID 176796323
CID 164796203
CID 164796203
CID 164796124
CID 164796124
CID 164796295
CID 164796295
CID 164795877
CID 164795877
CID 162074991
CID 162074991
18-(3H-dibenzofuran-3-id-4-yl)-19-methyl-1,17,19-triazahexacyclo[10.9.1.02,7.08,22.013,21.016,20]docosa-2,4,6,8(22),9,11,13(21),14,16(20),17-decaene;iridium;5-methyl-2-phenylpyridine
CID 176796444
CID 164796179
CID 164796179
CID 164795994
CID 164795994

Frequently Asked Questions

What is the IUPAC name of CID 164796091?
The IUPAC name of CID 164796091 (CID 164796091) is not available.
What is the SMILES notation for CID 164796091?
The canonical SMILES for CID 164796091 is CN1[CH-]N(c2[c-]c3c(cc2)c2cccc4c5ccccc5n3c24)c2ccccc21.Cc1ccc(-c2[c-]cccc2)nc1.[Ir+3].
What is the InChIKey of CID 164796091?
The InChIKey is NIRAVUWSYRGLSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17N3.C12H10N.Ir/c1-27-16-28(24-12-5-4-11-23(24)27)17-13-14-19-21-9-6-8-20-18-7-2-3-10-22(18)29(26(20)21)25(19)15-17;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h2-14,16H,1H3;2-5,7-9H,1H3;/q-2;-1;+3.
What are the key properties of CID 164796091?
CID 164796091 has a molecular weight of 731.88 g/mol, XLogP of 9.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164796091 is sourced from PubChem (CID 164796091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).