CID 165170229

C54H46IrN3 — CID 165170229

IUPAC—
SMILESCC1(C)c2ccc[c-]c2-c2nccc3c2c1cc1c2ccccc2ccc31.Cc1c[c-]c(-c2cc(C)c(C)cn2)cc1.Cc1c[c-]c(-c2cc(C)c(C)cn2)cc1.[Ir+3]
InChIInChI=1S/C26H18N.2C14H14N.Ir/c1-26(2)22-10-6-5-9-20(22)25-24-19(13-14-27-25)18-12-11-16-7-3-4-8-17(16)21(18)15-23(24)26;2*1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;/h3-8,10-15H,1-2H3;2*4-6,8-9H,1-3H3;/q3*-1;+3
InChIKeyPXKARIJDWXKCGH-UHFFFAOYSA-N
MW929.20 g/mol
LogP13.59
Rot. Bonds2

About CID 165170229

CID 165170229 (PubChem CID 165170229) has the molecular formula C54H46IrN3 and a molecular weight of 929.20 g/mol.

Molecular Properties

Compound NameCID 165170229
PubChem CID165170229
Molecular FormulaC54H46IrN3
Molecular Weight929.20 g/mol
Exact Mass929.33
IUPAC Name—
SMILESCC1(C)c2ccc[c-]c2-c2nccc3c2c1cc1c2ccccc2ccc31.Cc1c[c-]c(-c2cc(C)c(C)cn2)cc1.Cc1c[c-]c(-c2cc(C)c(C)cn2)cc1.[Ir+3]
InChIInChI=1S/C26H18N.2C14H14N.Ir/c1-26(2)22-10-6-5-9-20(22)25-24-19(13-14-27-25)18-12-11-16-7-3-4-8-17(16)21(18)15-23(24)26;2*1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;/h3-8,10-15H,1-2H3;2*4-6,8-9H,1-3H3;/q3*-1;+3
InChIKeyPXKARIJDWXKCGH-UHFFFAOYSA-N
XLogP13.59
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500929.20
LogP ≤ 513.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

CID 176880931
CID 176880931
CID 165170297
CID 165170297
CID 165170283
CID 165170283
CID 176881105
CID 176881105
CID 165170389
CID 165170389
CID 59865379
CID 59865379
iridium;2-(4-methylbenzene-6-id-1-yl)pyridine;2-phenylbenzo[f]isoquinoline
CID 59470354
CID 165170383
CID 165170383
CID 59865388
CID 59865388
4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;4-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)-2-phenylpyridine;iridium
CID 164802710
iridium;4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-methyl-2-phenylpyridine
CID 162470285
5-(3,5-ditert-butylphenyl)-2-phenylpyridine;1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium
CID 176775831

Frequently Asked Questions

What is the IUPAC name of CID 165170229?
The IUPAC name of CID 165170229 (CID 165170229) is not available.
What is the SMILES notation for CID 165170229?
The canonical SMILES for CID 165170229 is CC1(C)c2ccc[c-]c2-c2nccc3c2c1cc1c2ccccc2ccc31.Cc1c[c-]c(-c2cc(C)c(C)cn2)cc1.Cc1c[c-]c(-c2cc(C)c(C)cn2)cc1.[Ir+3].
What is the InChIKey of CID 165170229?
The InChIKey is PXKARIJDWXKCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N.2C14H14N.Ir/c1-26(2)22-10-6-5-9-20(22)25-24-19(13-14-27-25)18-12-11-16-7-3-4-8-17(16)21(18)15-23(24)26;2*1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;/h3-8,10-15H,1-2H3;2*4-6,8-9H,1-3H3;/q3*-1;+3.
What are the key properties of CID 165170229?
CID 165170229 has a molecular weight of 929.20 g/mol, XLogP of 13.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165170229 is sourced from PubChem (CID 165170229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).