2-[1-(2,2-dimethylpropyl)-7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl]-1-methyl-3-phenylbenzimidazol-1-ium

C39H34N3O+ — CID 171407234

IUPAC2-[1-(2,2-dimethylpropyl)-7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl]-1-methyl-3-phenylbenzimidazol-1-ium
SMILES[C-]#[N+]c1ccc2c(oc3c(-c4n(-c5ccccc5)c5ccccc5[n+]4C)c(C)cc(CC(C)(C)C)c32)c1-c1ccccc1
InChIInChI=1S/C39H34N3O/c1-25-23-27(24-39(2,3)4)34-29-21-22-30(40-5)35(26-15-9-7-10-16-26)36(29)43-37(34)33(25)38-41(6)31-19-13-14-20-32(31)42(38)28-17-11-8-12-18-28/h7-23H,24H2,1-4,6H3/q+1
InChIKeyINFAUYYOELAXJR-UHFFFAOYSA-N
MW560.72 g/mol
LogP10.14
Rot. Bonds4

About 2-[1-(2,2-dimethylpropyl)-7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl]-1-methyl-3-phenylbenzimidazol-1-ium

2-[1-(2,2-dimethylpropyl)-7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl]-1-methyl-3-phenylbenzimidazol-1-ium (PubChem CID 171407234) has the molecular formula C39H34N3O+ and a molecular weight of 560.72 g/mol. Its IUPAC name is 2-[1-(2,2-dimethylpropyl)-7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl]-1-methyl-3-phenylbenzimidazol-1-ium.

Molecular Properties

Compound Name2-[1-(2,2-dimethylpropyl)-7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl]-1-methyl-3-phenylbenzimidazol-1-ium
PubChem CID171407234
Molecular FormulaC39H34N3O+
Molecular Weight560.72 g/mol
Exact Mass560.27
IUPAC Name2-[1-(2,2-dimethylpropyl)-7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl]-1-methyl-3-phenylbenzimidazol-1-ium
SMILES[C-]#[N+]c1ccc2c(oc3c(-c4n(-c5ccccc5)c5ccccc5[n+]4C)c(C)cc(CC(C)(C)C)c32)c1-c1ccccc1
InChIInChI=1S/C39H34N3O/c1-25-23-27(24-39(2,3)4)34-29-21-22-30(40-5)35(26-15-9-7-10-16-26)36(29)43-37(34)33(25)38-41(6)31-19-13-14-20-32(31)42(38)28-17-11-8-12-18-28/h7-23H,24H2,1-4,6H3/q+1
InChIKeyINFAUYYOELAXJR-UHFFFAOYSA-N
XLogP10.14
TPSA26.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.72
LogP ≤ 510.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[1-(2,2-dimethylpropyl)-7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl]-1-methyl-3-phenylbenzimidazol-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-methyl-2-(18-methyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-19-yl)-3-[4-[4-(4-phenylphenyl)phenyl]phenyl]benzimidazol-1-ium
CID 167387993
2-[1-tert-butyl-7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1,3-dimethylbenzimidazol-3-ium
CID 171407220
6-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,2,4-trimethyl-3-phenylpyridin-1-ium
CID 163799250
2-(7-isocyano-1,3-dimethyl-6-phenyldibenzofuran-4-yl)-1,4-dimethyl-5-propan-2-ylpyridin-1-ium
CID 162505793
1-methyl-2-(18-methyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-19-yl)-3-[4-(4-pyrazin-2-ylphenyl)phenyl]benzimidazol-1-ium
CID 167388191
1-dibenzofuran-3-yl-3-methyl-2-(6-methyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)benzimidazol-3-ium
CID 169322329
2-(1-tert-butyl-7-isocyano-3-methoxy-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 171407246
2-(2,6-dimethyl-4-phenylphenyl)-6-methyl-7-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzoxazole
CID 157371218
1-methyl-2-[4-[10-[4-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)phenyl]anthracen-9-yl]phenyl]-3-phenylbenzimidazol-1-ium
CID 123805851
6-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,2,3-trimethyl-4-(2-methylpropyl)pyridin-1-ium
CID 163684194
5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-2-propan-2-yl-1,3-benzoxazole
CID 158935614
6-methyl-7-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-2-phenyl-1,3-benzoxazole
CID 157371212

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,2-dimethylpropyl)-7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl]-1-methyl-3-phenylbenzimidazol-1-ium?
The IUPAC name of 2-[1-(2,2-dimethylpropyl)-7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl]-1-methyl-3-phenylbenzimidazol-1-ium (CID 171407234) is 2-[1-(2,2-dimethylpropyl)-7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl]-1-methyl-3-phenylbenzimidazol-1-ium.
What is the SMILES notation for 2-[1-(2,2-dimethylpropyl)-7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl]-1-methyl-3-phenylbenzimidazol-1-ium?
The canonical SMILES for 2-[1-(2,2-dimethylpropyl)-7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl]-1-methyl-3-phenylbenzimidazol-1-ium is [C-]#[N+]c1ccc2c(oc3c(-c4n(-c5ccccc5)c5ccccc5[n+]4C)c(C)cc(CC(C)(C)C)c32)c1-c1ccccc1.
What is the InChIKey of 2-[1-(2,2-dimethylpropyl)-7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl]-1-methyl-3-phenylbenzimidazol-1-ium?
The InChIKey is INFAUYYOELAXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34N3O/c1-25-23-27(24-39(2,3)4)34-29-21-22-30(40-5)35(26-15-9-7-10-16-26)36(29)43-37(34)33(25)38-41(6)31-19-13-14-20-32(31)42(38)28-17-11-8-12-18-28/h7-23H,24H2,1-4,6H3/q+1.
What are the key properties of 2-[1-(2,2-dimethylpropyl)-7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl]-1-methyl-3-phenylbenzimidazol-1-ium?
2-[1-(2,2-dimethylpropyl)-7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl]-1-methyl-3-phenylbenzimidazol-1-ium has a molecular weight of 560.72 g/mol, XLogP of 10.14, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,2-dimethylpropyl)-7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl]-1-methyl-3-phenylbenzimidazol-1-ium is sourced from PubChem (CID 171407234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).