(1E,4E)-1,5-bis(1-hexylbenzimidazol-2-yl)penta-1,4-dien-3-one

C31H38N4O — CID 122177471

IUPAC(1E,4E)-1,5-bis(1-hexylbenzimidazol-2-yl)penta-1,4-dien-3-one
SMILESCCCCCCn1c(/C=C/C(=O)/C=C/c2nc3ccccc3n2CCCCCC)nc2ccccc21
InChIInChI=1S/C31H38N4O/c1-3-5-7-13-23-34-28-17-11-9-15-26(28)32-30(34)21-19-25(36)20-22-31-33-27-16-10-12-18-29(27)35(31)24-14-8-6-4-2/h9-12,15-22H,3-8,13-14,23-24H2,1-2H3/b21-19+,22-20+
InChIKeyAOJZJEZFKVVHNW-FLFKKZLDSA-N
MW482.67 g/mol
LogP7.84
Rot. Bonds14

About (1E,4E)-1,5-bis(1-hexylbenzimidazol-2-yl)penta-1,4-dien-3-one

(1E,4E)-1,5-bis(1-hexylbenzimidazol-2-yl)penta-1,4-dien-3-one (PubChem CID 122177471) has the molecular formula C31H38N4O and a molecular weight of 482.67 g/mol. Its IUPAC name is (1E,4E)-1,5-bis(1-hexylbenzimidazol-2-yl)penta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4E)-1,5-bis(1-hexylbenzimidazol-2-yl)penta-1,4-dien-3-one
PubChem CID122177471
Molecular FormulaC31H38N4O
Molecular Weight482.67 g/mol
Exact Mass482.30
IUPAC Name(1E,4E)-1,5-bis(1-hexylbenzimidazol-2-yl)penta-1,4-dien-3-one
SMILESCCCCCCn1c(/C=C/C(=O)/C=C/c2nc3ccccc3n2CCCCCC)nc2ccccc21
InChIInChI=1S/C31H38N4O/c1-3-5-7-13-23-34-28-17-11-9-15-26(28)32-30(34)21-19-25(36)20-22-31-33-27-16-10-12-18-29(27)35(31)24-14-8-6-4-2/h9-12,15-22H,3-8,13-14,23-24H2,1-2H3/b21-19+,22-20+
InChIKeyAOJZJEZFKVVHNW-FLFKKZLDSA-N
XLogP7.84
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.67
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E,4E)-1,5-bis(1-hexylbenzimidazol-2-yl)penta-1,4-dien-3-one?
The IUPAC name of (1E,4E)-1,5-bis(1-hexylbenzimidazol-2-yl)penta-1,4-dien-3-one (CID 122177471) is (1E,4E)-1,5-bis(1-hexylbenzimidazol-2-yl)penta-1,4-dien-3-one.
What is the SMILES notation for (1E,4E)-1,5-bis(1-hexylbenzimidazol-2-yl)penta-1,4-dien-3-one?
The canonical SMILES for (1E,4E)-1,5-bis(1-hexylbenzimidazol-2-yl)penta-1,4-dien-3-one is CCCCCCn1c(/C=C/C(=O)/C=C/c2nc3ccccc3n2CCCCCC)nc2ccccc21.
What is the InChIKey of (1E,4E)-1,5-bis(1-hexylbenzimidazol-2-yl)penta-1,4-dien-3-one?
The InChIKey is AOJZJEZFKVVHNW-FLFKKZLDSA-N. The full InChI is InChI=1S/C31H38N4O/c1-3-5-7-13-23-34-28-17-11-9-15-26(28)32-30(34)21-19-25(36)20-22-31-33-27-16-10-12-18-29(27)35(31)24-14-8-6-4-2/h9-12,15-22H,3-8,13-14,23-24H2,1-2H3/b21-19+,22-20+.
What are the key properties of (1E,4E)-1,5-bis(1-hexylbenzimidazol-2-yl)penta-1,4-dien-3-one?
(1E,4E)-1,5-bis(1-hexylbenzimidazol-2-yl)penta-1,4-dien-3-one has a molecular weight of 482.67 g/mol, XLogP of 7.84, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E)-1,5-bis(1-hexylbenzimidazol-2-yl)penta-1,4-dien-3-one is sourced from PubChem (CID 122177471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).