1-tert-butyl-2-(2-tert-butyl-4-methylphenyl)-3-phenylbenzimidazol-1-ium;1-tert-butyl-2-(2-tert-butyl-5-methylphenyl)-3-phenylbenzimidazol-1-ium;1-tert-butyl-2-(2-tert-butylphenyl)-3-phenylbenzimidazol-1-ium;methane

C84H101N6+3 — CID 158853456

IUPAC1-tert-butyl-2-(2-tert-butyl-4-methylphenyl)-3-phenylbenzimidazol-1-ium;1-tert-butyl-2-(2-tert-butyl-5-methylphenyl)-3-phenylbenzimidazol-1-ium;1-tert-butyl-2-(2-tert-butylphenyl)-3-phenylbenzimidazol-1-ium;methane
SMILESC.CC(C)(C)c1ccccc1-c1n(-c2ccccc2)c2ccccc2[n+]1C(C)(C)C.Cc1ccc(-c2n(-c3ccccc3)c3ccccc3[n+]2C(C)(C)C)c(C(C)(C)C)c1.Cc1ccc(C(C)(C)C)c(-c2n(-c3ccccc3)c3ccccc3[n+]2C(C)(C)C)c1
InChIInChI=1S/2C28H33N2.C27H31N2.CH4/c1-20-17-18-23(27(2,3)4)22(19-20)26-29(21-13-9-8-10-14-21)24-15-11-12-16-25(24)30(26)28(5,6)7;1-20-17-18-22(23(19-20)27(2,3)4)26-29(21-13-9-8-10-14-21)24-15-11-12-16-25(24)30(26)28(5,6)7;1-26(2,3)22-17-11-10-16-21(22)25-28(20-14-8-7-9-15-20)23-18-12-13-19-24(23)29(25)27(4,5)6;/h2*8-19H,1-7H3;7-19H,1-6H3;1H4/q3*+1;
InChIKeyYNEUJEZRZADGAC-UHFFFAOYSA-N
MW1194.77 g/mol
LogP21.17
Rot. Bonds6

About 1-tert-butyl-2-(2-tert-butyl-4-methylphenyl)-3-phenylbenzimidazol-1-ium;1-tert-butyl-2-(2-tert-butyl-5-methylphenyl)-3-phenylbenzimidazol-1-ium;1-tert-butyl-2-(2-tert-butylphenyl)-3-phenylbenzimidazol-1-ium;methane

1-tert-butyl-2-(2-tert-butyl-4-methylphenyl)-3-phenylbenzimidazol-1-ium;1-tert-butyl-2-(2-tert-butyl-5-methylphenyl)-3-phenylbenzimidazol-1-ium;1-tert-butyl-2-(2-tert-butylphenyl)-3-phenylbenzimidazol-1-ium;methane (PubChem CID 158853456) has the molecular formula C84H101N6+3 and a molecular weight of 1194.77 g/mol. Its IUPAC name is 1-tert-butyl-2-(2-tert-butyl-4-methylphenyl)-3-phenylbenzimidazol-1-ium;1-tert-butyl-2-(2-tert-butyl-5-methylphenyl)-3-phenylbenzimidazol-1-ium;1-tert-butyl-2-(2-tert-butylphenyl)-3-phenylbenzimidazol-1-ium;methane.

Molecular Properties

Compound Name1-tert-butyl-2-(2-tert-butyl-4-methylphenyl)-3-phenylbenzimidazol-1-ium;1-tert-butyl-2-(2-tert-butyl-5-methylphenyl)-3-phenylbenzimidazol-1-ium;1-tert-butyl-2-(2-tert-butylphenyl)-3-phenylbenzimidazol-1-ium;methane
PubChem CID158853456
Molecular FormulaC84H101N6+3
Molecular Weight1194.77 g/mol
Exact Mass1193.81
IUPAC Name1-tert-butyl-2-(2-tert-butyl-4-methylphenyl)-3-phenylbenzimidazol-1-ium;1-tert-butyl-2-(2-tert-butyl-5-methylphenyl)-3-phenylbenzimidazol-1-ium;1-tert-butyl-2-(2-tert-butylphenyl)-3-phenylbenzimidazol-1-ium;methane
SMILESC.CC(C)(C)c1ccccc1-c1n(-c2ccccc2)c2ccccc2[n+]1C(C)(C)C.Cc1ccc(-c2n(-c3ccccc3)c3ccccc3[n+]2C(C)(C)C)c(C(C)(C)C)c1.Cc1ccc(C(C)(C)C)c(-c2n(-c3ccccc3)c3ccccc3[n+]2C(C)(C)C)c1
InChIInChI=1S/2C28H33N2.C27H31N2.CH4/c1-20-17-18-23(27(2,3)4)22(19-20)26-29(21-13-9-8-10-14-21)24-15-11-12-16-25(24)30(26)28(5,6)7;1-20-17-18-22(23(19-20)27(2,3)4)26-29(21-13-9-8-10-14-21)24-15-11-12-16-25(24)30(26)28(5,6)7;1-26(2,3)22-17-11-10-16-21(22)25-28(20-14-8-7-9-15-20)23-18-12-13-19-24(23)29(25)27(4,5)6;/h2*8-19H,1-7H3;7-19H,1-6H3;1H4/q3*+1;
InChIKeyYNEUJEZRZADGAC-UHFFFAOYSA-N
XLogP21.17
TPSA26.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001194.77
LogP ≤ 521.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-tert-butyl-2-(2-tert-butyl-4-methylphenyl)-3-phenylbenzimidazol-1-ium;1-tert-butyl-2-(2-tert-butyl-5-methylphenyl)-3-phenylbenzimidazol-1-ium;1-tert-butyl-2-(2-tert-butylphenyl)-3-phenylbenzimidazol-1-ium;methane with MolForge

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Related Compounds

1-tert-butyl-2-(2-tert-butyl-4-methylphenyl)-3-phenylbenzimidazol-1-ium
CID 140636161
3-(2-tert-butylphenyl)-9-phenylcarbazole
CID 165169210
2-[6-[1,1-bis(2-methylphenyl)ethyl]-1-methylpyridin-1-ium-2-yl]-1-methyl-3-phenylbenzimidazol-1-ium
CID 153276083
1-methyl-2-(2-methyl-4-propan-2-ylphenyl)-3-(4-phenylphenyl)benzimidazol-1-ium
CID 160701777
2-(2,5-dimethyl-4-propan-2-ylphenyl)-1-methyl-3-phenylbenzimidazol-1-ium
CID 159100158
3-(4-methyl-2-phenylphenyl)-9-phenylcarbazole
CID 130412631
1',3'-ditert-butyl-7'-methyl-9,9'-spirobi[fluorene]
CID 163289482
2-(5-tert-butyl-2-methylphenyl)-1-methyl-5-phenyl-3-(4-phenylphenyl)benzimidazol-1-ium
CID 158993056
2-methyl-9-phenylcarbazole
CID 59552741
2-tert-butyl-6-[3-[6-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)-1-phenylindol-3-yl]-2-pyridinyl]-1-phenylindol-2-yl]-4-methylphenol
CID 154622756
9-[4-(4-tert-butylphenyl)phenyl]-3-[3-[9-[4-(4-tert-butylphenyl)phenyl]-8-carbazol-9-ylcarbazol-3-yl]carbazol-9-yl]-6-[6-[9-[4-(2-tert-butylphenyl)phenyl]carbazol-3-yl]-9-phenylcarbazol-3-yl]carbazole
CID 167259143
1-tert-butyl-2-(2-tert-butylphenyl)benzene;phosphane
CID 67329738

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-(2-tert-butyl-4-methylphenyl)-3-phenylbenzimidazol-1-ium;1-tert-butyl-2-(2-tert-butyl-5-methylphenyl)-3-phenylbenzimidazol-1-ium;1-tert-butyl-2-(2-tert-butylphenyl)-3-phenylbenzimidazol-1-ium;methane?
The IUPAC name of 1-tert-butyl-2-(2-tert-butyl-4-methylphenyl)-3-phenylbenzimidazol-1-ium;1-tert-butyl-2-(2-tert-butyl-5-methylphenyl)-3-phenylbenzimidazol-1-ium;1-tert-butyl-2-(2-tert-butylphenyl)-3-phenylbenzimidazol-1-ium;methane (CID 158853456) is 1-tert-butyl-2-(2-tert-butyl-4-methylphenyl)-3-phenylbenzimidazol-1-ium;1-tert-butyl-2-(2-tert-butyl-5-methylphenyl)-3-phenylbenzimidazol-1-ium;1-tert-butyl-2-(2-tert-butylphenyl)-3-phenylbenzimidazol-1-ium;methane.
What is the SMILES notation for 1-tert-butyl-2-(2-tert-butyl-4-methylphenyl)-3-phenylbenzimidazol-1-ium;1-tert-butyl-2-(2-tert-butyl-5-methylphenyl)-3-phenylbenzimidazol-1-ium;1-tert-butyl-2-(2-tert-butylphenyl)-3-phenylbenzimidazol-1-ium;methane?
The canonical SMILES for 1-tert-butyl-2-(2-tert-butyl-4-methylphenyl)-3-phenylbenzimidazol-1-ium;1-tert-butyl-2-(2-tert-butyl-5-methylphenyl)-3-phenylbenzimidazol-1-ium;1-tert-butyl-2-(2-tert-butylphenyl)-3-phenylbenzimidazol-1-ium;methane is C.CC(C)(C)c1ccccc1-c1n(-c2ccccc2)c2ccccc2[n+]1C(C)(C)C.Cc1ccc(-c2n(-c3ccccc3)c3ccccc3[n+]2C(C)(C)C)c(C(C)(C)C)c1.Cc1ccc(C(C)(C)C)c(-c2n(-c3ccccc3)c3ccccc3[n+]2C(C)(C)C)c1.
What is the InChIKey of 1-tert-butyl-2-(2-tert-butyl-4-methylphenyl)-3-phenylbenzimidazol-1-ium;1-tert-butyl-2-(2-tert-butyl-5-methylphenyl)-3-phenylbenzimidazol-1-ium;1-tert-butyl-2-(2-tert-butylphenyl)-3-phenylbenzimidazol-1-ium;methane?
The InChIKey is YNEUJEZRZADGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H33N2.C27H31N2.CH4/c1-20-17-18-23(27(2,3)4)22(19-20)26-29(21-13-9-8-10-14-21)24-15-11-12-16-25(24)30(26)28(5,6)7;1-20-17-18-22(23(19-20)27(2,3)4)26-29(21-13-9-8-10-14-21)24-15-11-12-16-25(24)30(26)28(5,6)7;1-26(2,3)22-17-11-10-16-21(22)25-28(20-14-8-7-9-15-20)23-18-12-13-19-24(23)29(25)27(4,5)6;/h2*8-19H,1-7H3;7-19H,1-6H3;1H4/q3*+1;.
What are the key properties of 1-tert-butyl-2-(2-tert-butyl-4-methylphenyl)-3-phenylbenzimidazol-1-ium;1-tert-butyl-2-(2-tert-butyl-5-methylphenyl)-3-phenylbenzimidazol-1-ium;1-tert-butyl-2-(2-tert-butylphenyl)-3-phenylbenzimidazol-1-ium;methane?
1-tert-butyl-2-(2-tert-butyl-4-methylphenyl)-3-phenylbenzimidazol-1-ium;1-tert-butyl-2-(2-tert-butyl-5-methylphenyl)-3-phenylbenzimidazol-1-ium;1-tert-butyl-2-(2-tert-butylphenyl)-3-phenylbenzimidazol-1-ium;methane has a molecular weight of 1194.77 g/mol, XLogP of 21.17, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-(2-tert-butyl-4-methylphenyl)-3-phenylbenzimidazol-1-ium;1-tert-butyl-2-(2-tert-butyl-5-methylphenyl)-3-phenylbenzimidazol-1-ium;1-tert-butyl-2-(2-tert-butylphenyl)-3-phenylbenzimidazol-1-ium;methane is sourced from PubChem (CID 158853456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).