2-propan-2-yl-1-tritiobenzimidazole;2-propan-2-yl-4-tritio-1H-benzimidazole;2-propan-2-yl-5-tritio-1H-benzimidazole

C30H36N6 — CID 159955458

IUPAC2-propan-2-yl-1-tritiobenzimidazole;2-propan-2-yl-4-tritio-1H-benzimidazole;2-propan-2-yl-5-tritio-1H-benzimidazole
SMILES[3H]c1ccc2[nH]c(C(C)C)nc2c1.[3H]c1cccc2[nH]c(C(C)C)nc12.[3H]n1c(C(C)C)nc2ccccc21
InChIInChI=1S/3C10H12N2/c3*1-7(2)10-11-8-5-3-4-6-9(8)12-10/h3*3-7H,1-2H3,(H,11,12)/i5T;3T;/hT
InChIKeyOCQSMBINXHGQIF-CKAMFHDPSA-N
MW486.68 g/mol
LogP8.06
Rot. Bonds3

About 2-propan-2-yl-1-tritiobenzimidazole;2-propan-2-yl-4-tritio-1H-benzimidazole;2-propan-2-yl-5-tritio-1H-benzimidazole

2-propan-2-yl-1-tritiobenzimidazole;2-propan-2-yl-4-tritio-1H-benzimidazole;2-propan-2-yl-5-tritio-1H-benzimidazole (PubChem CID 159955458) has the molecular formula C30H36N6 and a molecular weight of 486.68 g/mol. Its IUPAC name is 2-propan-2-yl-1-tritiobenzimidazole;2-propan-2-yl-4-tritio-1H-benzimidazole;2-propan-2-yl-5-tritio-1H-benzimidazole.

Molecular Properties

Compound Name2-propan-2-yl-1-tritiobenzimidazole;2-propan-2-yl-4-tritio-1H-benzimidazole;2-propan-2-yl-5-tritio-1H-benzimidazole
PubChem CID159955458
Molecular FormulaC30H36N6
Molecular Weight486.68 g/mol
Exact Mass486.32
IUPAC Name2-propan-2-yl-1-tritiobenzimidazole;2-propan-2-yl-4-tritio-1H-benzimidazole;2-propan-2-yl-5-tritio-1H-benzimidazole
SMILES[3H]c1ccc2[nH]c(C(C)C)nc2c1.[3H]c1cccc2[nH]c(C(C)C)nc12.[3H]n1c(C(C)C)nc2ccccc21
InChIInChI=1S/3C10H12N2/c3*1-7(2)10-11-8-5-3-4-6-9(8)12-10/h3*3-7H,1-2H3,(H,11,12)/i5T;3T;/hT
InChIKeyOCQSMBINXHGQIF-CKAMFHDPSA-N
XLogP8.06
TPSA86.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.68
LogP ≤ 58.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-propan-2-yl-4-tritio-1H-benzimidazole
CID 155790208
2-propan-2-yl-5-tritio-1H-benzimidazole
CID 155790123
2-propan-2-yl-1H-benzimidazole
CID 22121
[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]azanium
CID 7008225
1-iodo-2,3,4,5-tetramethylbenzene;2-propan-2-yl-1H-benzimidazole
CID 123134181
(1S)-1-(1H-benzimidazol-2-yl)ethanol
CID 139074850
6-phenyl-2-propan-2-yl-1H-benzimidazole
CID 58158979
(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropan-1-amine;dihydrochloride
CID 112756298
bis(1H-benzimidazol-2-yl)methanol
CID 3747179
2-(2-methyl-1-phenylpropyl)-1H-benzimidazole
CID 146180752
4-[1-(1H-benzimidazol-2-yl)ethyl]-1,2,4-triazolidine-3,5-dione
CID 107409781
3-propan-2-yl-1H-quinoxaline-2-thione
CID 119082099

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-1-tritiobenzimidazole;2-propan-2-yl-4-tritio-1H-benzimidazole;2-propan-2-yl-5-tritio-1H-benzimidazole?
The IUPAC name of 2-propan-2-yl-1-tritiobenzimidazole;2-propan-2-yl-4-tritio-1H-benzimidazole;2-propan-2-yl-5-tritio-1H-benzimidazole (CID 159955458) is 2-propan-2-yl-1-tritiobenzimidazole;2-propan-2-yl-4-tritio-1H-benzimidazole;2-propan-2-yl-5-tritio-1H-benzimidazole.
What is the SMILES notation for 2-propan-2-yl-1-tritiobenzimidazole;2-propan-2-yl-4-tritio-1H-benzimidazole;2-propan-2-yl-5-tritio-1H-benzimidazole?
The canonical SMILES for 2-propan-2-yl-1-tritiobenzimidazole;2-propan-2-yl-4-tritio-1H-benzimidazole;2-propan-2-yl-5-tritio-1H-benzimidazole is [3H]c1ccc2[nH]c(C(C)C)nc2c1.[3H]c1cccc2[nH]c(C(C)C)nc12.[3H]n1c(C(C)C)nc2ccccc21.
What is the InChIKey of 2-propan-2-yl-1-tritiobenzimidazole;2-propan-2-yl-4-tritio-1H-benzimidazole;2-propan-2-yl-5-tritio-1H-benzimidazole?
The InChIKey is OCQSMBINXHGQIF-CKAMFHDPSA-N. The full InChI is InChI=1S/3C10H12N2/c3*1-7(2)10-11-8-5-3-4-6-9(8)12-10/h3*3-7H,1-2H3,(H,11,12)/i5T;3T;/hT.
What are the key properties of 2-propan-2-yl-1-tritiobenzimidazole;2-propan-2-yl-4-tritio-1H-benzimidazole;2-propan-2-yl-5-tritio-1H-benzimidazole?
2-propan-2-yl-1-tritiobenzimidazole;2-propan-2-yl-4-tritio-1H-benzimidazole;2-propan-2-yl-5-tritio-1H-benzimidazole has a molecular weight of 486.68 g/mol, XLogP of 8.06, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-1-tritiobenzimidazole;2-propan-2-yl-4-tritio-1H-benzimidazole;2-propan-2-yl-5-tritio-1H-benzimidazole is sourced from PubChem (CID 159955458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).