4,7-dibromo-2,2-dihexyl-1,3-dihydrobenzimidazole

C19H30Br2N2 — CID 142702409

IUPAC4,7-dibromo-2,2-dihexyl-1,3-dihydrobenzimidazole
SMILESCCCCCCC1(CCCCCC)Nc2c(Br)ccc(Br)c2N1
InChIInChI=1S/C19H30Br2N2/c1-3-5-7-9-13-19(14-10-8-6-4-2)22-17-15(20)11-12-16(21)18(17)23-19/h11-12,22-23H,3-10,13-14H2,1-2H3
InChIKeyXPTISAGKEDZNHP-UHFFFAOYSA-N
MW446.27 g/mol
LogP7.69
Rot. Bonds10

About 4,7-dibromo-2,2-dihexyl-1,3-dihydrobenzimidazole

4,7-dibromo-2,2-dihexyl-1,3-dihydrobenzimidazole (PubChem CID 142702409) has the molecular formula C19H30Br2N2 and a molecular weight of 446.27 g/mol. Its IUPAC name is 4,7-dibromo-2,2-dihexyl-1,3-dihydrobenzimidazole.

Molecular Properties

Compound Name4,7-dibromo-2,2-dihexyl-1,3-dihydrobenzimidazole
PubChem CID142702409
Molecular FormulaC19H30Br2N2
Molecular Weight446.27 g/mol
Exact Mass444.08
IUPAC Name4,7-dibromo-2,2-dihexyl-1,3-dihydrobenzimidazole
SMILESCCCCCCC1(CCCCCC)Nc2c(Br)ccc(Br)c2N1
InChIInChI=1S/C19H30Br2N2/c1-3-5-7-9-13-19(14-10-8-6-4-2)22-17-15(20)11-12-16(21)18(17)23-19/h11-12,22-23H,3-10,13-14H2,1-2H3
InChIKeyXPTISAGKEDZNHP-UHFFFAOYSA-N
XLogP7.69
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.27
LogP ≤ 57.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 101151039
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1,2,3-tribromo-4-undecylbenzene
CID 22756063
2,7-dibromo-9-heptyl-9-hexylfluorene
CID 170123395
1-bromo-3,4-dimethyl-2-octylbenzene
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CID 107787758
1,2,3-tribromo-4-hexoxybenzene
CID 19820105
2-(4-chlorophenyl)-5-octyl-5-propyl-1,2,4-triazolidine-3-thione
CID 3818872
2,7-dibromo-9-iodo-9-octylfluorene
CID 138531843
2-(4-bromophenyl)-2-heptyl-1,3-dithiolane
CID 11187498
4,4-dioctylcyclopenta[b]thiophene
CID 175460940

Frequently Asked Questions

What is the IUPAC name of 4,7-dibromo-2,2-dihexyl-1,3-dihydrobenzimidazole?
The IUPAC name of 4,7-dibromo-2,2-dihexyl-1,3-dihydrobenzimidazole (CID 142702409) is 4,7-dibromo-2,2-dihexyl-1,3-dihydrobenzimidazole.
What is the SMILES notation for 4,7-dibromo-2,2-dihexyl-1,3-dihydrobenzimidazole?
The canonical SMILES for 4,7-dibromo-2,2-dihexyl-1,3-dihydrobenzimidazole is CCCCCCC1(CCCCCC)Nc2c(Br)ccc(Br)c2N1.
What is the InChIKey of 4,7-dibromo-2,2-dihexyl-1,3-dihydrobenzimidazole?
The InChIKey is XPTISAGKEDZNHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30Br2N2/c1-3-5-7-9-13-19(14-10-8-6-4-2)22-17-15(20)11-12-16(21)18(17)23-19/h11-12,22-23H,3-10,13-14H2,1-2H3.
What are the key properties of 4,7-dibromo-2,2-dihexyl-1,3-dihydrobenzimidazole?
4,7-dibromo-2,2-dihexyl-1,3-dihydrobenzimidazole has a molecular weight of 446.27 g/mol, XLogP of 7.69, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dibromo-2,2-dihexyl-1,3-dihydrobenzimidazole is sourced from PubChem (CID 142702409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).