2-(4-fluorobenzene-6-id-1-yl)-1-methylbenzimidazole;2-(4-fluorophenyl)-1-methylbenzimidazole;iridium

C28H21F2IrN4- — CID 158045917

IUPAC2-(4-fluorobenzene-6-id-1-yl)-1-methylbenzimidazole;2-(4-fluorophenyl)-1-methylbenzimidazole;iridium
SMILESCn1c(-c2[c-]cc(F)cc2)nc2ccccc21.Cn1c(-c2ccc(F)cc2)nc2ccccc21.[Ir]
InChIInChI=1S/C14H11FN2.C14H10FN2.Ir/c2*1-17-13-5-3-2-4-12(13)16-14(17)10-6-8-11(15)9-7-10;/h2-9H,1H3;2-6,8-9H,1H3;/q;-1;
InChIKeyBAKCYZPVTJKXIG-UHFFFAOYSA-N
MW643.72 g/mol
LogP6.56
Rot. Bonds2

About 2-(4-fluorobenzene-6-id-1-yl)-1-methylbenzimidazole;2-(4-fluorophenyl)-1-methylbenzimidazole;iridium

2-(4-fluorobenzene-6-id-1-yl)-1-methylbenzimidazole;2-(4-fluorophenyl)-1-methylbenzimidazole;iridium (PubChem CID 158045917) has the molecular formula C28H21F2IrN4- and a molecular weight of 643.72 g/mol. Its IUPAC name is 2-(4-fluorobenzene-6-id-1-yl)-1-methylbenzimidazole;2-(4-fluorophenyl)-1-methylbenzimidazole;iridium.

Molecular Properties

Compound Name2-(4-fluorobenzene-6-id-1-yl)-1-methylbenzimidazole;2-(4-fluorophenyl)-1-methylbenzimidazole;iridium
PubChem CID158045917
Molecular FormulaC28H21F2IrN4-
Molecular Weight643.72 g/mol
Exact Mass644.14
IUPAC Name2-(4-fluorobenzene-6-id-1-yl)-1-methylbenzimidazole;2-(4-fluorophenyl)-1-methylbenzimidazole;iridium
SMILESCn1c(-c2[c-]cc(F)cc2)nc2ccccc21.Cn1c(-c2ccc(F)cc2)nc2ccccc21.[Ir]
InChIInChI=1S/C14H11FN2.C14H10FN2.Ir/c2*1-17-13-5-3-2-4-12(13)16-14(17)10-6-8-11(15)9-7-10;/h2-9H,1H3;2-6,8-9H,1H3;/q;-1;
InChIKeyBAKCYZPVTJKXIG-UHFFFAOYSA-N
XLogP6.56
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.72
LogP ≤ 56.56
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

2-(4-chlorophenyl)-1-methylbenzimidazole
CID 974595
2-(4-iodophenyl)-1-methylbenzimidazole
CID 23094064
1-(4-fluorophenyl)-2-(4-methylphenyl)benzimidazole
CID 95930125
15-(4-fluorobenzene-6-id-1-yl)-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;iridium
CID 171436354
2-(4-fluorophenyl)-1-pentylbenzimidazole
CID 19243184
1-methyl-2-[3-[3-[3-(1-methylbenzimidazol-2-yl)phenyl]-4-phenylphenyl]phenyl]benzimidazole
CID 175716577
2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)quinoxaline;iridium;pentane-2,4-diol
CID 58905620
2-[4-[2-[3-chloro-5-[2-[4-(1-methylbenzimidazol-2-yl)phenyl]ethyl]phenyl]ethyl]phenyl]-1-methylbenzimidazole
CID 165148188
2-(4-fluorophenyl)-1-hexadecylbenzimidazole
CID 19243176
2-(4-fluorophenyl)-1-hexylbenzimidazole
CID 19243183
1-methyl-2-[4-[5-[4-(1-methylbenzimidazol-2-yl)phenyl]naphthalen-2-yl]phenyl]benzimidazole
CID 118055725
CID 176787585
CID 176787585

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorobenzene-6-id-1-yl)-1-methylbenzimidazole;2-(4-fluorophenyl)-1-methylbenzimidazole;iridium?
The IUPAC name of 2-(4-fluorobenzene-6-id-1-yl)-1-methylbenzimidazole;2-(4-fluorophenyl)-1-methylbenzimidazole;iridium (CID 158045917) is 2-(4-fluorobenzene-6-id-1-yl)-1-methylbenzimidazole;2-(4-fluorophenyl)-1-methylbenzimidazole;iridium.
What is the SMILES notation for 2-(4-fluorobenzene-6-id-1-yl)-1-methylbenzimidazole;2-(4-fluorophenyl)-1-methylbenzimidazole;iridium?
The canonical SMILES for 2-(4-fluorobenzene-6-id-1-yl)-1-methylbenzimidazole;2-(4-fluorophenyl)-1-methylbenzimidazole;iridium is Cn1c(-c2[c-]cc(F)cc2)nc2ccccc21.Cn1c(-c2ccc(F)cc2)nc2ccccc21.[Ir].
What is the InChIKey of 2-(4-fluorobenzene-6-id-1-yl)-1-methylbenzimidazole;2-(4-fluorophenyl)-1-methylbenzimidazole;iridium?
The InChIKey is BAKCYZPVTJKXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN2.C14H10FN2.Ir/c2*1-17-13-5-3-2-4-12(13)16-14(17)10-6-8-11(15)9-7-10;/h2-9H,1H3;2-6,8-9H,1H3;/q;-1;.
What are the key properties of 2-(4-fluorobenzene-6-id-1-yl)-1-methylbenzimidazole;2-(4-fluorophenyl)-1-methylbenzimidazole;iridium?
2-(4-fluorobenzene-6-id-1-yl)-1-methylbenzimidazole;2-(4-fluorophenyl)-1-methylbenzimidazole;iridium has a molecular weight of 643.72 g/mol, XLogP of 6.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorobenzene-6-id-1-yl)-1-methylbenzimidazole;2-(4-fluorophenyl)-1-methylbenzimidazole;iridium is sourced from PubChem (CID 158045917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).