2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3H-benzimidazol-5-yl]-1H-benzimidazole

C28H26N4 — CID 174148997

IUPAC2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3H-benzimidazol-5-yl]-1H-benzimidazole
SMILESC=C/C=C(\C=C/C)c1nc2ccc(-c3ccc4nc(C(/C=C\C)=C/C=C)[nH]c4c3)cc2[nH]1
InChIInChI=1S/C28H26N4/c1-5-9-19(10-6-2)27-29-23-15-13-21(17-25(23)31-27)22-14-16-24-26(18-22)32-28(30-24)20(11-7-3)12-8-4/h5-18H,1,3H2,2,4H3,(H,29,31)(H,30,32)/b10-6-,12-8-,19-9+,20-11+
InChIKeyAMARTSQKRUZWRQ-DWNJYWBNSA-N
MW418.54 g/mol
LogP7.40
Rot. Bonds7

About 2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3H-benzimidazol-5-yl]-1H-benzimidazole

2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3H-benzimidazol-5-yl]-1H-benzimidazole (PubChem CID 174148997) has the molecular formula C28H26N4 and a molecular weight of 418.54 g/mol. Its IUPAC name is 2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3H-benzimidazol-5-yl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3H-benzimidazol-5-yl]-1H-benzimidazole
PubChem CID174148997
Molecular FormulaC28H26N4
Molecular Weight418.54 g/mol
Exact Mass418.22
IUPAC Name2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3H-benzimidazol-5-yl]-1H-benzimidazole
SMILESC=C/C=C(\C=C/C)c1nc2ccc(-c3ccc4nc(C(/C=C\C)=C/C=C)[nH]c4c3)cc2[nH]1
InChIInChI=1S/C28H26N4/c1-5-9-19(10-6-2)27-29-23-15-13-21(17-25(23)31-27)22-14-16-24-26(18-22)32-28(30-24)20(11-7-3)12-8-4/h5-18H,1,3H2,2,4H3,(H,29,31)(H,30,32)/b10-6-,12-8-,19-9+,20-11+
InChIKeyAMARTSQKRUZWRQ-DWNJYWBNSA-N
XLogP7.40
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.54
LogP ≤ 57.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3H-benzimidazol-5-yl]-1H-benzimidazole with MolForge

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Related Compounds

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3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-9H-carbazole
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Frequently Asked Questions

What is the IUPAC name of 2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3H-benzimidazol-5-yl]-1H-benzimidazole?
The IUPAC name of 2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3H-benzimidazol-5-yl]-1H-benzimidazole (CID 174148997) is 2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3H-benzimidazol-5-yl]-1H-benzimidazole.
What is the SMILES notation for 2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3H-benzimidazol-5-yl]-1H-benzimidazole?
The canonical SMILES for 2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3H-benzimidazol-5-yl]-1H-benzimidazole is C=C/C=C(\C=C/C)c1nc2ccc(-c3ccc4nc(C(/C=C\C)=C/C=C)[nH]c4c3)cc2[nH]1.
What is the InChIKey of 2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3H-benzimidazol-5-yl]-1H-benzimidazole?
The InChIKey is AMARTSQKRUZWRQ-DWNJYWBNSA-N. The full InChI is InChI=1S/C28H26N4/c1-5-9-19(10-6-2)27-29-23-15-13-21(17-25(23)31-27)22-14-16-24-26(18-22)32-28(30-24)20(11-7-3)12-8-4/h5-18H,1,3H2,2,4H3,(H,29,31)(H,30,32)/b10-6-,12-8-,19-9+,20-11+.
What are the key properties of 2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3H-benzimidazol-5-yl]-1H-benzimidazole?
2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3H-benzimidazol-5-yl]-1H-benzimidazole has a molecular weight of 418.54 g/mol, XLogP of 7.40, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3H-benzimidazol-5-yl]-1H-benzimidazole is sourced from PubChem (CID 174148997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).