iridium(3+);tris(1-methyl-2-(2-phenylbenzene-6-id-1-yl)imidazole)

C48H39IrN6 — CID 58401361

IUPACiridium(3+);tris(1-methyl-2-(2-phenylbenzene-6-id-1-yl)imidazole)
SMILESCn1ccnc1-c1[c-]cccc1-c1ccccc1.Cn1ccnc1-c1[c-]cccc1-c1ccccc1.Cn1ccnc1-c1[c-]cccc1-c1ccccc1.[Ir+3]
InChIInChI=1S/3C16H13N2.Ir/c3*1-18-12-11-17-16(18)15-10-6-5-9-14(15)13-7-3-2-4-8-13;/h3*2-9,11-12H,1H3;/q3*-1;+3
InChIKeyYKMVGLHTAKOUMP-UHFFFAOYSA-N
MW892.10 g/mol
LogP10.66
Rot. Bonds6

About iridium(3+);tris(1-methyl-2-(2-phenylbenzene-6-id-1-yl)imidazole)

iridium(3+);tris(1-methyl-2-(2-phenylbenzene-6-id-1-yl)imidazole) (PubChem CID 58401361) has the molecular formula C48H39IrN6 and a molecular weight of 892.10 g/mol. Its IUPAC name is iridium(3+);tris(1-methyl-2-(2-phenylbenzene-6-id-1-yl)imidazole).

Molecular Properties

Compound Nameiridium(3+);tris(1-methyl-2-(2-phenylbenzene-6-id-1-yl)imidazole)
PubChem CID58401361
Molecular FormulaC48H39IrN6
Molecular Weight892.10 g/mol
Exact Mass892.29
IUPAC Nameiridium(3+);tris(1-methyl-2-(2-phenylbenzene-6-id-1-yl)imidazole)
SMILESCn1ccnc1-c1[c-]cccc1-c1ccccc1.Cn1ccnc1-c1[c-]cccc1-c1ccccc1.Cn1ccnc1-c1[c-]cccc1-c1ccccc1.[Ir+3]
InChIInChI=1S/3C16H13N2.Ir/c3*1-18-12-11-17-16(18)15-10-6-5-9-14(15)13-7-3-2-4-8-13;/h3*2-9,11-12H,1H3;/q3*-1;+3
InChIKeyYKMVGLHTAKOUMP-UHFFFAOYSA-N
XLogP10.66
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500892.10
LogP ≤ 510.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,4,6-Tris(2-phenylimidazol-1-yl)-1,3,5-triazine
CID 4172227
5,5,6,6-Tetrafluoro-7-methyl-8-phenylimidazo[1,2-a]pyridine
CID 139047959
2,2',2''-Phosphanetriyltris(1-benzyl-1H-imidazole)
CID 68923898
5,15-Bis(4-fluorophenyl)-10,20-bis(1-methylimidazol-2-yl)porphyrin
CID 67022164
1,3,5-Triazine, 2,4,6-tris[4-(1H-imidazol-1-ylmethyl)phenyl]-
CID 11980743
1-(1-methyl-2-phenylimidazol-4-yl)-N,N-bis[(1-methyl-2-phenylimidazol-4-yl)methyl]methanamine
CID 91018154
rac-(OC-6-33)-Bis[2-(N-benzyliminomethyl-kappaN)-1H-imidazol-1-ido-kappaN^1^]bis(ethylamido)titanium(IV)
CID 139080998
tris(1-(1-butylimidazol-2-yl)-N-[(1S)-1-phenylethyl]methanimine);iron(2+);diperchlorate
CID 139168313
iron(2+);tris(1-(1-pentylimidazol-2-yl)-N-[(1R)-1-phenylethyl]methanimine);diperchlorate
CID 139168314
iron(2+);tris(1-(1-pentylimidazol-2-yl)-N-[(1S)-1-phenylethyl]methanimine);diperchlorate
CID 139168315
Tetrakis(1-benzylimidazole);cobalt(2+);cyanoiminomethylideneazanide
CID 139168555
tris(1-(1-hexyl-4-methylimidazol-2-yl)-N-[(1R)-1-phenylethyl]methanimine);iron(2+);diperchlorate
CID 139170267

Frequently Asked Questions

What is the IUPAC name of iridium(3+);tris(1-methyl-2-(2-phenylbenzene-6-id-1-yl)imidazole)?
The IUPAC name of iridium(3+);tris(1-methyl-2-(2-phenylbenzene-6-id-1-yl)imidazole) (CID 58401361) is iridium(3+);tris(1-methyl-2-(2-phenylbenzene-6-id-1-yl)imidazole).
What is the SMILES notation for iridium(3+);tris(1-methyl-2-(2-phenylbenzene-6-id-1-yl)imidazole)?
The canonical SMILES for iridium(3+);tris(1-methyl-2-(2-phenylbenzene-6-id-1-yl)imidazole) is Cn1ccnc1-c1[c-]cccc1-c1ccccc1.Cn1ccnc1-c1[c-]cccc1-c1ccccc1.Cn1ccnc1-c1[c-]cccc1-c1ccccc1.[Ir+3].
What is the InChIKey of iridium(3+);tris(1-methyl-2-(2-phenylbenzene-6-id-1-yl)imidazole)?
The InChIKey is YKMVGLHTAKOUMP-UHFFFAOYSA-N. The full InChI is InChI=1S/3C16H13N2.Ir/c3*1-18-12-11-17-16(18)15-10-6-5-9-14(15)13-7-3-2-4-8-13;/h3*2-9,11-12H,1H3;/q3*-1;+3.
What are the key properties of iridium(3+);tris(1-methyl-2-(2-phenylbenzene-6-id-1-yl)imidazole)?
iridium(3+);tris(1-methyl-2-(2-phenylbenzene-6-id-1-yl)imidazole) has a molecular weight of 892.10 g/mol, XLogP of 10.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);tris(1-methyl-2-(2-phenylbenzene-6-id-1-yl)imidazole) is sourced from PubChem (CID 58401361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).