iridium(3+);tris(1-methyl-4-(2-phenylbenzene-6-id-1-yl)imidazole)

C48H39IrN6 — CID 58401468

IUPACiridium(3+);tris(1-methyl-4-(2-phenylbenzene-6-id-1-yl)imidazole)
SMILESCn1cnc(-c2[c-]cccc2-c2ccccc2)c1.Cn1cnc(-c2[c-]cccc2-c2ccccc2)c1.Cn1cnc(-c2[c-]cccc2-c2ccccc2)c1.[Ir+3]
InChIInChI=1S/3C16H13N2.Ir/c3*1-18-11-16(17-12-18)15-10-6-5-9-14(15)13-7-3-2-4-8-13;/h3*2-9,11-12H,1H3;/q3*-1;+3
InChIKeyYTYVBDHGLIMMTE-UHFFFAOYSA-N
MW892.10 g/mol
LogP10.66
Rot. Bonds6

About iridium(3+);tris(1-methyl-4-(2-phenylbenzene-6-id-1-yl)imidazole)

iridium(3+);tris(1-methyl-4-(2-phenylbenzene-6-id-1-yl)imidazole) (PubChem CID 58401468) has the molecular formula C48H39IrN6 and a molecular weight of 892.10 g/mol. Its IUPAC name is iridium(3+);tris(1-methyl-4-(2-phenylbenzene-6-id-1-yl)imidazole).

Molecular Properties

Compound Nameiridium(3+);tris(1-methyl-4-(2-phenylbenzene-6-id-1-yl)imidazole)
PubChem CID58401468
Molecular FormulaC48H39IrN6
Molecular Weight892.10 g/mol
Exact Mass892.29
IUPAC Nameiridium(3+);tris(1-methyl-4-(2-phenylbenzene-6-id-1-yl)imidazole)
SMILESCn1cnc(-c2[c-]cccc2-c2ccccc2)c1.Cn1cnc(-c2[c-]cccc2-c2ccccc2)c1.Cn1cnc(-c2[c-]cccc2-c2ccccc2)c1.[Ir+3]
InChIInChI=1S/3C16H13N2.Ir/c3*1-18-11-16(17-12-18)15-10-6-5-9-14(15)13-7-3-2-4-8-13;/h3*2-9,11-12H,1H3;/q3*-1;+3
InChIKeyYTYVBDHGLIMMTE-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

Tris[1-methyl-4-(4-methylphenyl)imidazol-2-yl]phosphine
CID 15897938
1-(1-methyl-2-phenylimidazol-4-yl)-N,N-bis[(1-methyl-2-phenylimidazol-4-yl)methyl]methanamine
CID 91018154
Bis(1,5-dicyclohexylimidazole);iron;5,10,15,20-tetrakis(2,6-difluorophenyl)porphyrin
CID 139115756
tris(1-(1-hexyl-4-methylimidazol-2-yl)-N-[(1R)-1-phenylethyl]methanimine);iron(2+);diperchlorate
CID 139170267
1-Propyl-5-(1,2,2-triphenylvinyl)-1h-imidazole
CID 168008147
1-Propyl-2-[1-propyl-5-(1,2,2-triphenylethenyl)imidazol-2-yl]-5-(1,2,2-triphenylethenyl)imidazole
CID 168340065
iridium;1-methyl-4-(1-methyl-4-phenyl-2H-pyrrol-2-id-3-yl)imidazole
CID 57573305
3,4,5,9,10,14-Hexakis-phenyl-1,6,8,11,13-pentaza-3-azoniatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene
CID 57688908
2-diphenylphosphaniumylethyl(diphenyl)phosphanium;iridium;3-(1-methylimidazol-4-yl)-2H-pyridin-2-ide
CID 57746140
4-(2-Methylphenyl)-8,13,17-triphenyl-4,6,8,13,15,17,19,21-octaza-20,22-diazanidapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1(18),2,5,7(21),9,11,14,16(19)-octaene;palladium(2+)
CID 57759446
Copper 4,6,8,13,15,17-hexakis-phenyl-4,8,13,17,19,21-hexaza-20,22-diazanidapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1(18),2,5,7(21),9,11,14,16(19)-octaene
CID 57759535
6,15-Diphenyl-3,9,12,18,19,21-hexaza-20,22-diazanidapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1(19),2,4,6,8,10(21),11,13,15,17-decaene;platinum(2+)
CID 57759664

Frequently Asked Questions

What is the IUPAC name of iridium(3+);tris(1-methyl-4-(2-phenylbenzene-6-id-1-yl)imidazole)?
The IUPAC name of iridium(3+);tris(1-methyl-4-(2-phenylbenzene-6-id-1-yl)imidazole) (CID 58401468) is iridium(3+);tris(1-methyl-4-(2-phenylbenzene-6-id-1-yl)imidazole).
What is the SMILES notation for iridium(3+);tris(1-methyl-4-(2-phenylbenzene-6-id-1-yl)imidazole)?
The canonical SMILES for iridium(3+);tris(1-methyl-4-(2-phenylbenzene-6-id-1-yl)imidazole) is Cn1cnc(-c2[c-]cccc2-c2ccccc2)c1.Cn1cnc(-c2[c-]cccc2-c2ccccc2)c1.Cn1cnc(-c2[c-]cccc2-c2ccccc2)c1.[Ir+3].
What is the InChIKey of iridium(3+);tris(1-methyl-4-(2-phenylbenzene-6-id-1-yl)imidazole)?
The InChIKey is YTYVBDHGLIMMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/3C16H13N2.Ir/c3*1-18-11-16(17-12-18)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-4-(2-phenylbenzene-6-id-1-yl)imidazole)?
iridium(3+);tris(1-methyl-4-(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-4-(2-phenylbenzene-6-id-1-yl)imidazole) is sourced from PubChem (CID 58401468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).