1-iodo-2,3,4,5-tetramethylbenzene;2-propan-2-yl-1H-benzimidazole

C20H25IN2 — CID 123134181

IUPAC1-iodo-2,3,4,5-tetramethylbenzene;2-propan-2-yl-1H-benzimidazole
SMILESCC(C)c1nc2ccccc2[nH]1.Cc1cc(I)c(C)c(C)c1C
InChIInChI=1S/C10H13I.C10H12N2/c1-6-5-10(11)9(4)8(3)7(6)2;1-7(2)10-11-8-5-3-4-6-9(8)12-10/h5H,1-4H3;3-7H,1-2H3,(H,11,12)
InChIKeyKFFIUNVXYYTIFL-UHFFFAOYSA-N
MW420.34 g/mol
LogP6.21
Rot. Bonds1

About 1-iodo-2,3,4,5-tetramethylbenzene;2-propan-2-yl-1H-benzimidazole

1-iodo-2,3,4,5-tetramethylbenzene;2-propan-2-yl-1H-benzimidazole (PubChem CID 123134181) has the molecular formula C20H25IN2 and a molecular weight of 420.34 g/mol. Its IUPAC name is 1-iodo-2,3,4,5-tetramethylbenzene;2-propan-2-yl-1H-benzimidazole.

Molecular Properties

Compound Name1-iodo-2,3,4,5-tetramethylbenzene;2-propan-2-yl-1H-benzimidazole
PubChem CID123134181
Molecular FormulaC20H25IN2
Molecular Weight420.34 g/mol
Exact Mass420.11
IUPAC Name1-iodo-2,3,4,5-tetramethylbenzene;2-propan-2-yl-1H-benzimidazole
SMILESCC(C)c1nc2ccccc2[nH]1.Cc1cc(I)c(C)c(C)c1C
InChIInChI=1S/C10H13I.C10H12N2/c1-6-5-10(11)9(4)8(3)7(6)2;1-7(2)10-11-8-5-3-4-6-9(8)12-10/h5H,1-4H3;3-7H,1-2H3,(H,11,12)
InChIKeyKFFIUNVXYYTIFL-UHFFFAOYSA-N
XLogP6.21
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.34
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 22121
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6-phenyl-2-propan-2-yl-1H-benzimidazole
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2-propan-2-yl-1-tritiobenzimidazole;2-propan-2-yl-4-tritio-1H-benzimidazole;2-propan-2-yl-5-tritio-1H-benzimidazole
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[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]azanium
CID 7008225
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bis(1H-benzimidazol-2-yl)methanol
CID 3747179
2-(2-methyl-1-phenylpropyl)-1H-benzimidazole
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2-[4-(1H-benzimidazol-2-yl)pentan-2-yl]-4-methyl-1H-benzimidazole
CID 151651960
2-(1-ethoxypropan-2-yl)-1H-benzimidazole
CID 20681263

Frequently Asked Questions

What is the IUPAC name of 1-iodo-2,3,4,5-tetramethylbenzene;2-propan-2-yl-1H-benzimidazole?
The IUPAC name of 1-iodo-2,3,4,5-tetramethylbenzene;2-propan-2-yl-1H-benzimidazole (CID 123134181) is 1-iodo-2,3,4,5-tetramethylbenzene;2-propan-2-yl-1H-benzimidazole.
What is the SMILES notation for 1-iodo-2,3,4,5-tetramethylbenzene;2-propan-2-yl-1H-benzimidazole?
The canonical SMILES for 1-iodo-2,3,4,5-tetramethylbenzene;2-propan-2-yl-1H-benzimidazole is CC(C)c1nc2ccccc2[nH]1.Cc1cc(I)c(C)c(C)c1C.
What is the InChIKey of 1-iodo-2,3,4,5-tetramethylbenzene;2-propan-2-yl-1H-benzimidazole?
The InChIKey is KFFIUNVXYYTIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13I.C10H12N2/c1-6-5-10(11)9(4)8(3)7(6)2;1-7(2)10-11-8-5-3-4-6-9(8)12-10/h5H,1-4H3;3-7H,1-2H3,(H,11,12).
What are the key properties of 1-iodo-2,3,4,5-tetramethylbenzene;2-propan-2-yl-1H-benzimidazole?
1-iodo-2,3,4,5-tetramethylbenzene;2-propan-2-yl-1H-benzimidazole has a molecular weight of 420.34 g/mol, XLogP of 6.21, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-2,3,4,5-tetramethylbenzene;2-propan-2-yl-1H-benzimidazole is sourced from PubChem (CID 123134181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).