CID 164796178

C43H36IrN4+ — CID 164796178

IUPAC—
SMILESCCCC[n+]1[c-]n(-c2[c-]cc3c(c2)c2cccc4c5ccccc5n3c24)c2ccccc21.Cc1c[c-]c(-c2cc(C)c(C)cn2)cc1.[Ir+3]
InChIInChI=1S/C29H22N3.C14H14N.Ir/c1-2-3-17-30-19-31(28-14-7-6-13-27(28)30)20-15-16-26-24(18-20)23-11-8-10-22-21-9-4-5-12-25(21)32(26)29(22)23;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;/h4-14,16,18H,2-3,17H2,1H3;4-6,8-9H,1-3H3;/q2*-1;+3
InChIKeyTYXKFVZAHFFPHD-UHFFFAOYSA-N
MW801.01 g/mol
LogP9.94
Rot. Bonds5

About CID 164796178

CID 164796178 (PubChem CID 164796178) has the molecular formula C43H36IrN4+ and a molecular weight of 801.01 g/mol.

Molecular Properties

Compound NameCID 164796178
PubChem CID164796178
Molecular FormulaC43H36IrN4+
Molecular Weight801.01 g/mol
Exact Mass801.26
IUPAC Name—
SMILESCCCC[n+]1[c-]n(-c2[c-]cc3c(c2)c2cccc4c5ccccc5n3c24)c2ccccc21.Cc1c[c-]c(-c2cc(C)c(C)cn2)cc1.[Ir+3]
InChIInChI=1S/C29H22N3.C14H14N.Ir/c1-2-3-17-30-19-31(28-14-7-6-13-27(28)30)20-15-16-26-24(18-20)23-11-8-10-22-21-9-4-5-12-25(21)32(26)29(22)23;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;/h4-14,16,18H,2-3,17H2,1H3;4-6,8-9H,1-3H3;/q2*-1;+3
InChIKeyTYXKFVZAHFFPHD-UHFFFAOYSA-N
XLogP9.94
TPSA26.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.01
LogP ≤ 59.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-(3-butyl-2H-benzimidazol-3-ium-2-id-1-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 164795801
CID 164796210
CID 164796210
CID 164796295
CID 164796295
CID 164796203
CID 164796203
4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;5-(2,6-dimethylphenyl)-2-[4-(2,6-dimethylphenyl)benzene-6-id-1-yl]pyridine;iridium
CID 171746784
CID 164795877
CID 164795877
5-methyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 59221908
CID 165161292
CID 165161292
CID 165170229
CID 165170229
CID 164796124
CID 164796124
4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine
CID 164797511
iridium(3+);1-methyl-3-phenyl-2H-benzimidazol-1-ium-2-ide;6-methyl-7-phenyl-1,6,8-triazaheptacyclo[13.10.1.02,14.04,12.05,9.019,26.020,25]hexacosa-2(14),3,5(9),7,10,12,15,17,19(26),20,22,24-dodecaene
CID 176796362

Frequently Asked Questions

What is the IUPAC name of CID 164796178?
The IUPAC name of CID 164796178 (CID 164796178) is not available.
What is the SMILES notation for CID 164796178?
The canonical SMILES for CID 164796178 is CCCC[n+]1[c-]n(-c2[c-]cc3c(c2)c2cccc4c5ccccc5n3c24)c2ccccc21.Cc1c[c-]c(-c2cc(C)c(C)cn2)cc1.[Ir+3].
What is the InChIKey of CID 164796178?
The InChIKey is TYXKFVZAHFFPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N3.C14H14N.Ir/c1-2-3-17-30-19-31(28-14-7-6-13-27(28)30)20-15-16-26-24(18-20)23-11-8-10-22-21-9-4-5-12-25(21)32(26)29(22)23;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;/h4-14,16,18H,2-3,17H2,1H3;4-6,8-9H,1-3H3;/q2*-1;+3.
What are the key properties of CID 164796178?
CID 164796178 has a molecular weight of 801.01 g/mol, XLogP of 9.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164796178 is sourced from PubChem (CID 164796178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).