[4-(cyclopentylmethyl)-1-methanidyl-6-(2-methanidyl-5-phenylphenyl)pyridin-1-ium-3-yl]-trimethylsilane;iridium;1-methanidyl-2-(3-methanidyl-7-naphthalen-1-yldibenzofuran-2-yl)-4-phenylpyridin-1-ium

C63H58IrN2OSi-2 — CID 166578618

IUPAC[4-(cyclopentylmethyl)-1-methanidyl-6-(2-methanidyl-5-phenylphenyl)pyridin-1-ium-3-yl]-trimethylsilane;iridium;1-methanidyl-2-(3-methanidyl-7-naphthalen-1-yldibenzofuran-2-yl)-4-phenylpyridin-1-ium
SMILES[CH2-]c1cc2oc3cc(-c4cccc5ccccc45)ccc3c2cc1-c1cc(-c2ccccc2)cc[n+]1[CH2-].[CH2-]c1ccc(-c2ccccc2)cc1-c1cc(CC2CCCC2)c([Si](C)(C)C)c[n+]1[CH2-].[Ir]
InChIInChI=1S/C35H24NO.C28H34NSi.Ir/c1-23-19-34-32(22-31(23)33-20-26(17-18-36(33)2)24-9-4-3-5-10-24)30-16-15-27(21-35(30)37-34)29-14-8-12-25-11-6-7-13-28(25)29;1-21-15-16-24(23-13-7-6-8-14-23)18-26(21)27-19-25(17-22-11-9-10-12-22)28(20-29(27)2)30(3,4)5;/h3-22H,1-2H2;6-8,13-16,18-20,22H,1-2,9-12,17H2,3-5H3;/q2*-1;
InChIKeySSNKYORWOJKJEJ-UHFFFAOYSA-N
MW1079.47 g/mol
LogP15.25
Rot. Bonds8

About [4-(cyclopentylmethyl)-1-methanidyl-6-(2-methanidyl-5-phenylphenyl)pyridin-1-ium-3-yl]-trimethylsilane;iridium;1-methanidyl-2-(3-methanidyl-7-naphthalen-1-yldibenzofuran-2-yl)-4-phenylpyridin-1-ium

[4-(cyclopentylmethyl)-1-methanidyl-6-(2-methanidyl-5-phenylphenyl)pyridin-1-ium-3-yl]-trimethylsilane;iridium;1-methanidyl-2-(3-methanidyl-7-naphthalen-1-yldibenzofuran-2-yl)-4-phenylpyridin-1-ium (PubChem CID 166578618) has the molecular formula C63H58IrN2OSi-2 and a molecular weight of 1079.47 g/mol. Its IUPAC name is [4-(cyclopentylmethyl)-1-methanidyl-6-(2-methanidyl-5-phenylphenyl)pyridin-1-ium-3-yl]-trimethylsilane;iridium;1-methanidyl-2-(3-methanidyl-7-naphthalen-1-yldibenzofuran-2-yl)-4-phenylpyridin-1-ium.

Molecular Properties

Compound Name[4-(cyclopentylmethyl)-1-methanidyl-6-(2-methanidyl-5-phenylphenyl)pyridin-1-ium-3-yl]-trimethylsilane;iridium;1-methanidyl-2-(3-methanidyl-7-naphthalen-1-yldibenzofuran-2-yl)-4-phenylpyridin-1-ium
PubChem CID166578618
Molecular FormulaC63H58IrN2OSi-2
Molecular Weight1079.47 g/mol
Exact Mass1079.40
IUPAC Name[4-(cyclopentylmethyl)-1-methanidyl-6-(2-methanidyl-5-phenylphenyl)pyridin-1-ium-3-yl]-trimethylsilane;iridium;1-methanidyl-2-(3-methanidyl-7-naphthalen-1-yldibenzofuran-2-yl)-4-phenylpyridin-1-ium
SMILES[CH2-]c1cc2oc3cc(-c4cccc5ccccc45)ccc3c2cc1-c1cc(-c2ccccc2)cc[n+]1[CH2-].[CH2-]c1ccc(-c2ccccc2)cc1-c1cc(CC2CCCC2)c([Si](C)(C)C)c[n+]1[CH2-].[Ir]
InChIInChI=1S/C35H24NO.C28H34NSi.Ir/c1-23-19-34-32(22-31(23)33-20-26(17-18-36(33)2)24-9-4-3-5-10-24)30-16-15-27(21-35(30)37-34)29-14-8-12-25-11-6-7-13-28(25)29;1-21-15-16-24(23-13-7-6-8-14-23)18-26(21)27-19-25(17-22-11-9-10-12-22)28(20-29(27)2)30(3,4)5;/h3-22H,1-2H2;6-8,13-16,18-20,22H,1-2,9-12,17H2,3-5H3;/q2*-1;
InChIKeySSNKYORWOJKJEJ-UHFFFAOYSA-N
XLogP15.25
TPSA20.90 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001079.47
LogP ≤ 515.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[4-(cyclopentylmethyl)-1-methanidyl-6-(2-methanidyl-5-methyl-4-phenylphenyl)pyridin-1-ium-3-yl]-trimethylsilane;2-[7-(2,6-dimethyl-4-pyridinyl)-3-methanidyldibenzofuran-2-yl]-1-methanidyl-4-methyl-5-phenylpyridin-1-ium;iridium
CID 166577638
iridium;1-methanidyl-2-[3-methanidyl-7-(2-phenylphenyl)dibenzofuran-2-yl]-4-(1-phenylethyl)pyridin-1-ium;[1-methanidyl-6-(2-methanidyl-4-phenylphenyl)-4-methylpyridin-1-ium-3-yl]-trimethylsilane
CID 166573324
[4-(cyclohexylmethyl)-1-methanidyl-6-(2-methanidyl-5-methoxyphenyl)pyridin-1-ium-3-yl]-trimethylsilane;iridium;4-[7-methanidyl-8-(2-methanidylisoquinolin-2-ium-3-yl)dibenzothiophen-3-yl]benzonitrile
CID 166574072
3-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]naphtho[2,3-b][1]benzofuran
CID 122426333
2-naphthalen-1-yl-4-phenyl-6-[7-(4-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazine
CID 171597325
2-(9-naphthalen-1-ylnaphtho[2,3-b][1]benzofuran-3-yl)-4,6-diphenyl-1,3,5-triazine
CID 174316221
2-(10-dibenzofuran-2-yl-3-phenylanthracen-9-yl)-7-naphthalen-1-yldibenzofuran
CID 168795842
2-dibenzofuran-3-yl-4-(4-naphthalen-1-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 163496167
2-naphthalen-1-yl-7-(10-naphthalen-1-yl-9-phenylanthracen-2-yl)dibenzofuran
CID 168795775
4-(3-dibenzofuran-3-yl-5-phenylphenyl)-2-(4-naphthalen-1-ylphenyl)-6-phenylpyrimidine
CID 171584875
2-(5-naphthalen-1-ylnaphthalen-1-yl)-4-naphtho[2,3-b][1]benzofuran-3-yl-6-phenyl-1,3,5-triazine
CID 168731861
4-(3-dibenzofuran-3-yl-5-phenylphenyl)-2-naphthalen-1-yl-6-(3-phenylphenyl)pyrimidine
CID 171582533

Frequently Asked Questions

What is the IUPAC name of [4-(cyclopentylmethyl)-1-methanidyl-6-(2-methanidyl-5-phenylphenyl)pyridin-1-ium-3-yl]-trimethylsilane;iridium;1-methanidyl-2-(3-methanidyl-7-naphthalen-1-yldibenzofuran-2-yl)-4-phenylpyridin-1-ium?
The IUPAC name of [4-(cyclopentylmethyl)-1-methanidyl-6-(2-methanidyl-5-phenylphenyl)pyridin-1-ium-3-yl]-trimethylsilane;iridium;1-methanidyl-2-(3-methanidyl-7-naphthalen-1-yldibenzofuran-2-yl)-4-phenylpyridin-1-ium (CID 166578618) is [4-(cyclopentylmethyl)-1-methanidyl-6-(2-methanidyl-5-phenylphenyl)pyridin-1-ium-3-yl]-trimethylsilane;iridium;1-methanidyl-2-(3-methanidyl-7-naphthalen-1-yldibenzofuran-2-yl)-4-phenylpyridin-1-ium.
What is the SMILES notation for [4-(cyclopentylmethyl)-1-methanidyl-6-(2-methanidyl-5-phenylphenyl)pyridin-1-ium-3-yl]-trimethylsilane;iridium;1-methanidyl-2-(3-methanidyl-7-naphthalen-1-yldibenzofuran-2-yl)-4-phenylpyridin-1-ium?
The canonical SMILES for [4-(cyclopentylmethyl)-1-methanidyl-6-(2-methanidyl-5-phenylphenyl)pyridin-1-ium-3-yl]-trimethylsilane;iridium;1-methanidyl-2-(3-methanidyl-7-naphthalen-1-yldibenzofuran-2-yl)-4-phenylpyridin-1-ium is [CH2-]c1cc2oc3cc(-c4cccc5ccccc45)ccc3c2cc1-c1cc(-c2ccccc2)cc[n+]1[CH2-].[CH2-]c1ccc(-c2ccccc2)cc1-c1cc(CC2CCCC2)c([Si](C)(C)C)c[n+]1[CH2-].[Ir].
What is the InChIKey of [4-(cyclopentylmethyl)-1-methanidyl-6-(2-methanidyl-5-phenylphenyl)pyridin-1-ium-3-yl]-trimethylsilane;iridium;1-methanidyl-2-(3-methanidyl-7-naphthalen-1-yldibenzofuran-2-yl)-4-phenylpyridin-1-ium?
The InChIKey is SSNKYORWOJKJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H24NO.C28H34NSi.Ir/c1-23-19-34-32(22-31(23)33-20-26(17-18-36(33)2)24-9-4-3-5-10-24)30-16-15-27(21-35(30)37-34)29-14-8-12-25-11-6-7-13-28(25)29;1-21-15-16-24(23-13-7-6-8-14-23)18-26(21)27-19-25(17-22-11-9-10-12-22)28(20-29(27)2)30(3,4)5;/h3-22H,1-2H2;6-8,13-16,18-20,22H,1-2,9-12,17H2,3-5H3;/q2*-1;.
What are the key properties of [4-(cyclopentylmethyl)-1-methanidyl-6-(2-methanidyl-5-phenylphenyl)pyridin-1-ium-3-yl]-trimethylsilane;iridium;1-methanidyl-2-(3-methanidyl-7-naphthalen-1-yldibenzofuran-2-yl)-4-phenylpyridin-1-ium?
[4-(cyclopentylmethyl)-1-methanidyl-6-(2-methanidyl-5-phenylphenyl)pyridin-1-ium-3-yl]-trimethylsilane;iridium;1-methanidyl-2-(3-methanidyl-7-naphthalen-1-yldibenzofuran-2-yl)-4-phenylpyridin-1-ium has a molecular weight of 1079.47 g/mol, XLogP of 15.25, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyclopentylmethyl)-1-methanidyl-6-(2-methanidyl-5-phenylphenyl)pyridin-1-ium-3-yl]-trimethylsilane;iridium;1-methanidyl-2-(3-methanidyl-7-naphthalen-1-yldibenzofuran-2-yl)-4-phenylpyridin-1-ium is sourced from PubChem (CID 166578618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).