1-[2,6-di(propan-2-yl)phenyl]-2-(4-isocyano-1-methylnaphthalen-2-yl)-3-methylbenzimidazol-3-ium

C32H32N3+ — CID 169300916

IUPAC1-[2,6-di(propan-2-yl)phenyl]-2-(4-isocyano-1-methylnaphthalen-2-yl)-3-methylbenzimidazol-3-ium
SMILES[C-]#[N+]c1cc(-c2n(-c3c(C(C)C)cccc3C(C)C)c3ccccc3[n+]2C)c(C)c2ccccc12
InChIInChI=1S/C32H32N3/c1-20(2)23-15-12-16-24(21(3)4)31(23)35-30-18-11-10-17-29(30)34(7)32(35)27-19-28(33-6)26-14-9-8-13-25(26)22(27)5/h8-21H,1-5,7H3/q+1
InChIKeyTWZQFNOVBKUELD-UHFFFAOYSA-N
MW458.63 g/mol
LogP8.38
Rot. Bonds4

About 1-[2,6-di(propan-2-yl)phenyl]-2-(4-isocyano-1-methylnaphthalen-2-yl)-3-methylbenzimidazol-3-ium

1-[2,6-di(propan-2-yl)phenyl]-2-(4-isocyano-1-methylnaphthalen-2-yl)-3-methylbenzimidazol-3-ium (PubChem CID 169300916) has the molecular formula C32H32N3+ and a molecular weight of 458.63 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-2-(4-isocyano-1-methylnaphthalen-2-yl)-3-methylbenzimidazol-3-ium.

Molecular Properties

Compound Name1-[2,6-di(propan-2-yl)phenyl]-2-(4-isocyano-1-methylnaphthalen-2-yl)-3-methylbenzimidazol-3-ium
PubChem CID169300916
Molecular FormulaC32H32N3+
Molecular Weight458.63 g/mol
Exact Mass458.26
IUPAC Name1-[2,6-di(propan-2-yl)phenyl]-2-(4-isocyano-1-methylnaphthalen-2-yl)-3-methylbenzimidazol-3-ium
SMILES[C-]#[N+]c1cc(-c2n(-c3c(C(C)C)cccc3C(C)C)c3ccccc3[n+]2C)c(C)c2ccccc12
InChIInChI=1S/C32H32N3/c1-20(2)23-15-12-16-24(21(3)4)31(23)35-30-18-11-10-17-29(30)34(7)32(35)27-19-28(33-6)26-14-9-8-13-25(26)22(27)5/h8-21H,1-5,7H3/q+1
InChIKeyTWZQFNOVBKUELD-UHFFFAOYSA-N
XLogP8.38
TPSA13.17 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.63
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[2,6-di(propan-2-yl)phenyl]-2-(4-fluoro-2-methylphenyl)-3-methylbenzimidazol-3-ium
CID 169026337
1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(1-methylpyrrol-2-yl)benzimidazol-3-ium
CID 140884129
1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;1-methyl-2-(2-methylphenyl)-3-[2,4,6-tri(propan-2-yl)phenyl]benzimidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-[2,4,6-tris(2-deuteriopropan-2-yl)phenyl]benzimidazol-1-ium
CID 158504718
1-methyl-2-(2-methyl-5-phenylphenyl)-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium
CID 158086759
8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-5,5,7-trimethylindeno[1,2-c]pyridine
CID 123143746
6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2,4-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine
CID 153464347
1-[2,6-di(propan-2-yl)phenyl]-2-[3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2-methylphenyl]-3-methylbenzimidazol-3-ium;1-[2,6-di(propan-2-yl)phenyl]-2-[3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methylphenyl]-3-methylimidazol-3-ium;1-methyl-2-[2-methyl-3-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)phenyl]-3-phenylbenzimidazol-1-ium;1-methyl-2-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]pyridin-1-ium
CID 159722101
2-(2,5-dimethyl-4-propan-2-ylphenyl)-1-methyl-3-phenylbenzimidazol-1-ium
CID 159100158
1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methyltetraphenylen-1-yl)benzimidazol-3-ium;1-methyl-2-(2-methyltetraphenylen-1-yl)-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium;1-methyl-2-(2-methyltetraphenylen-1-yl)-3-(2-propan-2-ylphenyl)benzimidazol-1-ium
CID 161414113
5-[2,6-di(propan-2-yl)phenyl]-11-methyl-11H-isoindolo[2,1-a]benzimidazol-10-ium
CID 123334242
2-(5-tert-butyl-2-methylphenyl)-3-[2,6-di(propan-2-yl)phenyl]-1-methyl-5-phenylbenzimidazol-1-ium
CID 158993057
5-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-4H-imidazo[1,2-a]indole
CID 158354033

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-2-(4-isocyano-1-methylnaphthalen-2-yl)-3-methylbenzimidazol-3-ium?
The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-2-(4-isocyano-1-methylnaphthalen-2-yl)-3-methylbenzimidazol-3-ium (CID 169300916) is 1-[2,6-di(propan-2-yl)phenyl]-2-(4-isocyano-1-methylnaphthalen-2-yl)-3-methylbenzimidazol-3-ium.
What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-2-(4-isocyano-1-methylnaphthalen-2-yl)-3-methylbenzimidazol-3-ium?
The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-2-(4-isocyano-1-methylnaphthalen-2-yl)-3-methylbenzimidazol-3-ium is [C-]#[N+]c1cc(-c2n(-c3c(C(C)C)cccc3C(C)C)c3ccccc3[n+]2C)c(C)c2ccccc12.
What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-2-(4-isocyano-1-methylnaphthalen-2-yl)-3-methylbenzimidazol-3-ium?
The InChIKey is TWZQFNOVBKUELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N3/c1-20(2)23-15-12-16-24(21(3)4)31(23)35-30-18-11-10-17-29(30)34(7)32(35)27-19-28(33-6)26-14-9-8-13-25(26)22(27)5/h8-21H,1-5,7H3/q+1.
What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-2-(4-isocyano-1-methylnaphthalen-2-yl)-3-methylbenzimidazol-3-ium?
1-[2,6-di(propan-2-yl)phenyl]-2-(4-isocyano-1-methylnaphthalen-2-yl)-3-methylbenzimidazol-3-ium has a molecular weight of 458.63 g/mol, XLogP of 8.38, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-di(propan-2-yl)phenyl]-2-(4-isocyano-1-methylnaphthalen-2-yl)-3-methylbenzimidazol-3-ium is sourced from PubChem (CID 169300916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).