2-[2,5-dibromo-4-[1-(4-hexylphenyl)benzimidazol-2-yl]phenyl]-1-(4-hexylphenyl)benzimidazole

C44H44Br2N4 — CID 58981534

IUPAC2-[2,5-dibromo-4-[1-(4-hexylphenyl)benzimidazol-2-yl]phenyl]-1-(4-hexylphenyl)benzimidazole
SMILESCCCCCCc1ccc(-n2c(-c3cc(Br)c(-c4nc5ccccc5n4-c4ccc(CCCCCC)cc4)cc3Br)nc3ccccc32)cc1
InChIInChI=1S/C44H44Br2N4/c1-3-5-7-9-15-31-21-25-33(26-22-31)49-41-19-13-11-17-39(41)47-43(49)35-29-38(46)36(30-37(35)45)44-48-40-18-12-14-20-42(40)50(44)34-27-23-32(24-28-34)16-10-8-6-4-2/h11-14,17-30H,3-10,15-16H2,1-2H3
InChIKeyUQVABKDNQYCVCC-UHFFFAOYSA-N
MW788.67 g/mol
LogP13.47
Rot. Bonds14

About 2-[2,5-dibromo-4-[1-(4-hexylphenyl)benzimidazol-2-yl]phenyl]-1-(4-hexylphenyl)benzimidazole

2-[2,5-dibromo-4-[1-(4-hexylphenyl)benzimidazol-2-yl]phenyl]-1-(4-hexylphenyl)benzimidazole (PubChem CID 58981534) has the molecular formula C44H44Br2N4 and a molecular weight of 788.67 g/mol. Its IUPAC name is 2-[2,5-dibromo-4-[1-(4-hexylphenyl)benzimidazol-2-yl]phenyl]-1-(4-hexylphenyl)benzimidazole.

Molecular Properties

Compound Name2-[2,5-dibromo-4-[1-(4-hexylphenyl)benzimidazol-2-yl]phenyl]-1-(4-hexylphenyl)benzimidazole
PubChem CID58981534
Molecular FormulaC44H44Br2N4
Molecular Weight788.67 g/mol
Exact Mass786.19
IUPAC Name2-[2,5-dibromo-4-[1-(4-hexylphenyl)benzimidazol-2-yl]phenyl]-1-(4-hexylphenyl)benzimidazole
SMILESCCCCCCc1ccc(-n2c(-c3cc(Br)c(-c4nc5ccccc5n4-c4ccc(CCCCCC)cc4)cc3Br)nc3ccccc32)cc1
InChIInChI=1S/C44H44Br2N4/c1-3-5-7-9-15-31-21-25-33(26-22-31)49-41-19-13-11-17-39(41)47-43(49)35-29-38(46)36(30-37(35)45)44-48-40-18-12-14-20-42(40)50(44)34-27-23-32(24-28-34)16-10-8-6-4-2/h11-14,17-30H,3-10,15-16H2,1-2H3
InChIKeyUQVABKDNQYCVCC-UHFFFAOYSA-N
XLogP13.47
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.67
LogP ≤ 513.47
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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Frequently Asked Questions

What is the IUPAC name of 2-[2,5-dibromo-4-[1-(4-hexylphenyl)benzimidazol-2-yl]phenyl]-1-(4-hexylphenyl)benzimidazole?
The IUPAC name of 2-[2,5-dibromo-4-[1-(4-hexylphenyl)benzimidazol-2-yl]phenyl]-1-(4-hexylphenyl)benzimidazole (CID 58981534) is 2-[2,5-dibromo-4-[1-(4-hexylphenyl)benzimidazol-2-yl]phenyl]-1-(4-hexylphenyl)benzimidazole.
What is the SMILES notation for 2-[2,5-dibromo-4-[1-(4-hexylphenyl)benzimidazol-2-yl]phenyl]-1-(4-hexylphenyl)benzimidazole?
The canonical SMILES for 2-[2,5-dibromo-4-[1-(4-hexylphenyl)benzimidazol-2-yl]phenyl]-1-(4-hexylphenyl)benzimidazole is CCCCCCc1ccc(-n2c(-c3cc(Br)c(-c4nc5ccccc5n4-c4ccc(CCCCCC)cc4)cc3Br)nc3ccccc32)cc1.
What is the InChIKey of 2-[2,5-dibromo-4-[1-(4-hexylphenyl)benzimidazol-2-yl]phenyl]-1-(4-hexylphenyl)benzimidazole?
The InChIKey is UQVABKDNQYCVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44Br2N4/c1-3-5-7-9-15-31-21-25-33(26-22-31)49-41-19-13-11-17-39(41)47-43(49)35-29-38(46)36(30-37(35)45)44-48-40-18-12-14-20-42(40)50(44)34-27-23-32(24-28-34)16-10-8-6-4-2/h11-14,17-30H,3-10,15-16H2,1-2H3.
What are the key properties of 2-[2,5-dibromo-4-[1-(4-hexylphenyl)benzimidazol-2-yl]phenyl]-1-(4-hexylphenyl)benzimidazole?
2-[2,5-dibromo-4-[1-(4-hexylphenyl)benzimidazol-2-yl]phenyl]-1-(4-hexylphenyl)benzimidazole has a molecular weight of 788.67 g/mol, XLogP of 13.47, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-dibromo-4-[1-(4-hexylphenyl)benzimidazol-2-yl]phenyl]-1-(4-hexylphenyl)benzimidazole is sourced from PubChem (CID 58981534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).