iridium;1-methyl-3-(3H-naphthalen-3-id-2-yl)-2H-benzimidazol-2-ylium

C18H14IrN2 — CID 58986771

IUPACiridium;1-methyl-3-(3H-naphthalen-3-id-2-yl)-2H-benzimidazol-2-ylium
SMILESCn1[cH+]n(-c2[c-]cc3ccccc3c2)c2ccccc21.[Ir]
InChIInChI=1S/C18H14N2.Ir/c1-19-13-20(18-9-5-4-8-17(18)19)16-11-10-14-6-2-3-7-15(14)12-16;/h2-10,12-13H,1H3;
InChIKeyBGCQFSKUJJQBON-UHFFFAOYSA-N
MW450.54 g/mol
LogP4.20
Rot. Bonds1

About iridium;1-methyl-3-(3H-naphthalen-3-id-2-yl)-2H-benzimidazol-2-ylium

iridium;1-methyl-3-(3H-naphthalen-3-id-2-yl)-2H-benzimidazol-2-ylium (PubChem CID 58986771) has the molecular formula C18H14IrN2 and a molecular weight of 450.54 g/mol. Its IUPAC name is iridium;1-methyl-3-(3H-naphthalen-3-id-2-yl)-2H-benzimidazol-2-ylium.

Molecular Properties

Compound Nameiridium;1-methyl-3-(3H-naphthalen-3-id-2-yl)-2H-benzimidazol-2-ylium
PubChem CID58986771
Molecular FormulaC18H14IrN2
Molecular Weight450.54 g/mol
Exact Mass451.08
IUPAC Nameiridium;1-methyl-3-(3H-naphthalen-3-id-2-yl)-2H-benzimidazol-2-ylium
SMILESCn1[cH+]n(-c2[c-]cc3ccccc3c2)c2ccccc21.[Ir]
InChIInChI=1S/C18H14N2.Ir/c1-19-13-20(18-9-5-4-8-17(18)19)16-11-10-14-6-2-3-7-15(14)12-16;/h2-10,12-13H,1H3;
InChIKeyBGCQFSKUJJQBON-UHFFFAOYSA-N
XLogP4.20
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 58986766
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(Z)-4-hydroxypent-3-en-2-one;iridium;1-methyl-3-(3H-naphthalen-3-id-2-yl)pyrazole
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8-methyl-7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-triene
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CID 175336040
16-methyl-16-azaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4,6,8,10,12,14,17,19,21,23,25,27-tetradecaene
CID 126749251
anthracene;ethane;naphthalene
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Frequently Asked Questions

What is the IUPAC name of iridium;1-methyl-3-(3H-naphthalen-3-id-2-yl)-2H-benzimidazol-2-ylium?
The IUPAC name of iridium;1-methyl-3-(3H-naphthalen-3-id-2-yl)-2H-benzimidazol-2-ylium (CID 58986771) is iridium;1-methyl-3-(3H-naphthalen-3-id-2-yl)-2H-benzimidazol-2-ylium.
What is the SMILES notation for iridium;1-methyl-3-(3H-naphthalen-3-id-2-yl)-2H-benzimidazol-2-ylium?
The canonical SMILES for iridium;1-methyl-3-(3H-naphthalen-3-id-2-yl)-2H-benzimidazol-2-ylium is Cn1[cH+]n(-c2[c-]cc3ccccc3c2)c2ccccc21.[Ir].
What is the InChIKey of iridium;1-methyl-3-(3H-naphthalen-3-id-2-yl)-2H-benzimidazol-2-ylium?
The InChIKey is BGCQFSKUJJQBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2.Ir/c1-19-13-20(18-9-5-4-8-17(18)19)16-11-10-14-6-2-3-7-15(14)12-16;/h2-10,12-13H,1H3;.
What are the key properties of iridium;1-methyl-3-(3H-naphthalen-3-id-2-yl)-2H-benzimidazol-2-ylium?
iridium;1-methyl-3-(3H-naphthalen-3-id-2-yl)-2H-benzimidazol-2-ylium has a molecular weight of 450.54 g/mol, XLogP of 4.20, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;1-methyl-3-(3H-naphthalen-3-id-2-yl)-2H-benzimidazol-2-ylium is sourced from PubChem (CID 58986771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).