(1E,4E,6E)-1,7-bis[1-(2-methylpropyl)benzimidazol-2-yl]hepta-1,4,6-trien-3-one

C29H32N4O — CID 127039901

IUPAC(1E,4E,6E)-1,7-bis[1-(2-methylpropyl)benzimidazol-2-yl]hepta-1,4,6-trien-3-one
SMILESCC(C)Cn1c(/C=C/C=C/C(=O)/C=C/c2nc3ccccc3n2CC(C)C)nc2ccccc21
InChIInChI=1S/C29H32N4O/c1-21(2)19-32-26-14-8-6-12-24(26)30-28(32)16-10-5-11-23(34)17-18-29-31-25-13-7-9-15-27(25)33(29)20-22(3)4/h5-18,21-22H,19-20H2,1-4H3/b11-5+,16-10+,18-17+
InChIKeyXTSZVCLTAJUOBA-LKKCPLPWSA-N
MW452.60 g/mol
LogP6.55
Rot. Bonds9

About (1E,4E,6E)-1,7-bis[1-(2-methylpropyl)benzimidazol-2-yl]hepta-1,4,6-trien-3-one

(1E,4E,6E)-1,7-bis[1-(2-methylpropyl)benzimidazol-2-yl]hepta-1,4,6-trien-3-one (PubChem CID 127039901) has the molecular formula C29H32N4O and a molecular weight of 452.60 g/mol. Its IUPAC name is (1E,4E,6E)-1,7-bis[1-(2-methylpropyl)benzimidazol-2-yl]hepta-1,4,6-trien-3-one.

Molecular Properties

Compound Name(1E,4E,6E)-1,7-bis[1-(2-methylpropyl)benzimidazol-2-yl]hepta-1,4,6-trien-3-one
PubChem CID127039901
Molecular FormulaC29H32N4O
Molecular Weight452.60 g/mol
Exact Mass452.26
IUPAC Name(1E,4E,6E)-1,7-bis[1-(2-methylpropyl)benzimidazol-2-yl]hepta-1,4,6-trien-3-one
SMILESCC(C)Cn1c(/C=C/C=C/C(=O)/C=C/c2nc3ccccc3n2CC(C)C)nc2ccccc21
InChIInChI=1S/C29H32N4O/c1-21(2)19-32-26-14-8-6-12-24(26)30-28(32)16-10-5-11-23(34)17-18-29-31-25-13-7-9-15-27(25)33(29)20-22(3)4/h5-18,21-22H,19-20H2,1-4H3/b11-5+,16-10+,18-17+
InChIKeyXTSZVCLTAJUOBA-LKKCPLPWSA-N
XLogP6.55
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.60
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E,4E,6E)-1,7-bis[1-(2-methylpropyl)benzimidazol-2-yl]hepta-1,4,6-trien-3-one?
The IUPAC name of (1E,4E,6E)-1,7-bis[1-(2-methylpropyl)benzimidazol-2-yl]hepta-1,4,6-trien-3-one (CID 127039901) is (1E,4E,6E)-1,7-bis[1-(2-methylpropyl)benzimidazol-2-yl]hepta-1,4,6-trien-3-one.
What is the SMILES notation for (1E,4E,6E)-1,7-bis[1-(2-methylpropyl)benzimidazol-2-yl]hepta-1,4,6-trien-3-one?
The canonical SMILES for (1E,4E,6E)-1,7-bis[1-(2-methylpropyl)benzimidazol-2-yl]hepta-1,4,6-trien-3-one is CC(C)Cn1c(/C=C/C=C/C(=O)/C=C/c2nc3ccccc3n2CC(C)C)nc2ccccc21.
What is the InChIKey of (1E,4E,6E)-1,7-bis[1-(2-methylpropyl)benzimidazol-2-yl]hepta-1,4,6-trien-3-one?
The InChIKey is XTSZVCLTAJUOBA-LKKCPLPWSA-N. The full InChI is InChI=1S/C29H32N4O/c1-21(2)19-32-26-14-8-6-12-24(26)30-28(32)16-10-5-11-23(34)17-18-29-31-25-13-7-9-15-27(25)33(29)20-22(3)4/h5-18,21-22H,19-20H2,1-4H3/b11-5+,16-10+,18-17+.
What are the key properties of (1E,4E,6E)-1,7-bis[1-(2-methylpropyl)benzimidazol-2-yl]hepta-1,4,6-trien-3-one?
(1E,4E,6E)-1,7-bis[1-(2-methylpropyl)benzimidazol-2-yl]hepta-1,4,6-trien-3-one has a molecular weight of 452.60 g/mol, XLogP of 6.55, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E,6E)-1,7-bis[1-(2-methylpropyl)benzimidazol-2-yl]hepta-1,4,6-trien-3-one is sourced from PubChem (CID 127039901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).