4,5-dibromo-1-pentyl-2-[2-(1-pentylbenzimidazol-2-yl)propan-2-yl]benzimidazole

C27H34Br2N4 — CID 161458758

IUPAC4,5-dibromo-1-pentyl-2-[2-(1-pentylbenzimidazol-2-yl)propan-2-yl]benzimidazole
SMILESCCCCCn1c(C(C)(C)c2nc3c(Br)c(Br)ccc3n2CCCCC)nc2ccccc21
InChIInChI=1S/C27H34Br2N4/c1-5-7-11-17-32-21-14-10-9-13-20(21)30-25(32)27(3,4)26-31-24-22(16-15-19(28)23(24)29)33(26)18-12-8-6-2/h9-10,13-16H,5-8,11-12,17-18H2,1-4H3
InChIKeyRSEFFUXLCLAMCL-UHFFFAOYSA-N
MW574.41 g/mol
LogP8.62
Rot. Bonds10

About 4,5-dibromo-1-pentyl-2-[2-(1-pentylbenzimidazol-2-yl)propan-2-yl]benzimidazole

4,5-dibromo-1-pentyl-2-[2-(1-pentylbenzimidazol-2-yl)propan-2-yl]benzimidazole (PubChem CID 161458758) has the molecular formula C27H34Br2N4 and a molecular weight of 574.41 g/mol. Its IUPAC name is 4,5-dibromo-1-pentyl-2-[2-(1-pentylbenzimidazol-2-yl)propan-2-yl]benzimidazole.

Molecular Properties

Compound Name4,5-dibromo-1-pentyl-2-[2-(1-pentylbenzimidazol-2-yl)propan-2-yl]benzimidazole
PubChem CID161458758
Molecular FormulaC27H34Br2N4
Molecular Weight574.41 g/mol
Exact Mass572.12
IUPAC Name4,5-dibromo-1-pentyl-2-[2-(1-pentylbenzimidazol-2-yl)propan-2-yl]benzimidazole
SMILESCCCCCn1c(C(C)(C)c2nc3c(Br)c(Br)ccc3n2CCCCC)nc2ccccc21
InChIInChI=1S/C27H34Br2N4/c1-5-7-11-17-32-21-14-10-9-13-20(21)30-25(32)27(3,4)26-31-24-22(16-15-19(28)23(24)29)33(26)18-12-8-6-2/h9-10,13-16H,5-8,11-12,17-18H2,1-4H3
InChIKeyRSEFFUXLCLAMCL-UHFFFAOYSA-N
XLogP8.62
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.41
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-tert-butyl-1-pentylbenzimidazole
CID 17000368
1-butyl-2-(trifluoromethyl)benzimidazole
CID 3746789
2-(4-bromophenyl)-1-pentylbenzimidazole
CID 17001128
2-(4-bromophenyl)-1-decylbenzimidazole
CID 17001133
2-(4-bromophenyl)-1-undecylbenzimidazole
CID 17001134
1-butyl-2-(1-butylbenzimidazol-2-yl)benzimidazole
CID 4014777
4-(2-tert-butylbenzimidazol-1-yl)butan-1-amine
CID 82144558
2-[3,5-bis(1-decylbenzimidazol-2-yl)phenyl]-1-decylbenzimidazole
CID 102531556
1-hexyl-2-[6-(1-hexylbenzimidazol-2-yl)-2-pyridinyl]benzimidazole;iron(2+);dichloride
CID 70011887
2-(4-tert-butylphenyl)-1-pentylbenzimidazole
CID 84571437
2-heptyl-1-nonylbenzimidazole
CID 139787766
2-methylsulfanyl-1-pentylbenzimidazole
CID 112774737

Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-1-pentyl-2-[2-(1-pentylbenzimidazol-2-yl)propan-2-yl]benzimidazole?
The IUPAC name of 4,5-dibromo-1-pentyl-2-[2-(1-pentylbenzimidazol-2-yl)propan-2-yl]benzimidazole (CID 161458758) is 4,5-dibromo-1-pentyl-2-[2-(1-pentylbenzimidazol-2-yl)propan-2-yl]benzimidazole.
What is the SMILES notation for 4,5-dibromo-1-pentyl-2-[2-(1-pentylbenzimidazol-2-yl)propan-2-yl]benzimidazole?
The canonical SMILES for 4,5-dibromo-1-pentyl-2-[2-(1-pentylbenzimidazol-2-yl)propan-2-yl]benzimidazole is CCCCCn1c(C(C)(C)c2nc3c(Br)c(Br)ccc3n2CCCCC)nc2ccccc21.
What is the InChIKey of 4,5-dibromo-1-pentyl-2-[2-(1-pentylbenzimidazol-2-yl)propan-2-yl]benzimidazole?
The InChIKey is RSEFFUXLCLAMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34Br2N4/c1-5-7-11-17-32-21-14-10-9-13-20(21)30-25(32)27(3,4)26-31-24-22(16-15-19(28)23(24)29)33(26)18-12-8-6-2/h9-10,13-16H,5-8,11-12,17-18H2,1-4H3.
What are the key properties of 4,5-dibromo-1-pentyl-2-[2-(1-pentylbenzimidazol-2-yl)propan-2-yl]benzimidazole?
4,5-dibromo-1-pentyl-2-[2-(1-pentylbenzimidazol-2-yl)propan-2-yl]benzimidazole has a molecular weight of 574.41 g/mol, XLogP of 8.62, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-1-pentyl-2-[2-(1-pentylbenzimidazol-2-yl)propan-2-yl]benzimidazole is sourced from PubChem (CID 161458758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).