(1E,3E,6E,8E)-1,9-bis[1-(2-methylpropyl)benzimidazol-2-yl]nona-1,3,6,8-tetraen-5-one

C31H34N4O — CID 155532677

IUPAC(1E,3E,6E,8E)-1,9-bis[1-(2-methylpropyl)benzimidazol-2-yl]nona-1,3,6,8-tetraen-5-one
SMILESCC(C)Cn1c(/C=C/C=C/C(=O)/C=C/C=C/c2nc3ccccc3n2CC(C)C)nc2ccccc21
InChIInChI=1S/C31H34N4O/c1-23(2)21-34-28-17-9-7-15-26(28)32-30(34)19-11-5-13-25(36)14-6-12-20-31-33-27-16-8-10-18-29(27)35(31)22-24(3)4/h5-20,23-24H,21-22H2,1-4H3/b13-5+,14-6+,19-11+,20-12+
InChIKeyRFYZORNXHRNUIE-MKXSJUGRSA-N
MW478.64 g/mol
LogP7.11
Rot. Bonds10

About (1E,3E,6E,8E)-1,9-bis[1-(2-methylpropyl)benzimidazol-2-yl]nona-1,3,6,8-tetraen-5-one

(1E,3E,6E,8E)-1,9-bis[1-(2-methylpropyl)benzimidazol-2-yl]nona-1,3,6,8-tetraen-5-one (PubChem CID 155532677) has the molecular formula C31H34N4O and a molecular weight of 478.64 g/mol. Its IUPAC name is (1E,3E,6E,8E)-1,9-bis[1-(2-methylpropyl)benzimidazol-2-yl]nona-1,3,6,8-tetraen-5-one.

Molecular Properties

Compound Name(1E,3E,6E,8E)-1,9-bis[1-(2-methylpropyl)benzimidazol-2-yl]nona-1,3,6,8-tetraen-5-one
PubChem CID155532677
Molecular FormulaC31H34N4O
Molecular Weight478.64 g/mol
Exact Mass478.27
IUPAC Name(1E,3E,6E,8E)-1,9-bis[1-(2-methylpropyl)benzimidazol-2-yl]nona-1,3,6,8-tetraen-5-one
SMILESCC(C)Cn1c(/C=C/C=C/C(=O)/C=C/C=C/c2nc3ccccc3n2CC(C)C)nc2ccccc21
InChIInChI=1S/C31H34N4O/c1-23(2)21-34-28-17-9-7-15-26(28)32-30(34)19-11-5-13-25(36)14-6-12-20-31-33-27-16-8-10-18-29(27)35(31)22-24(3)4/h5-20,23-24H,21-22H2,1-4H3/b13-5+,14-6+,19-11+,20-12+
InChIKeyRFYZORNXHRNUIE-MKXSJUGRSA-N
XLogP7.11
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.64
LogP ≤ 57.11
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,3E,6E,8E)-1,9-bis[1-(2-methylpropyl)benzimidazol-2-yl]nona-1,3,6,8-tetraen-5-one?
The IUPAC name of (1E,3E,6E,8E)-1,9-bis[1-(2-methylpropyl)benzimidazol-2-yl]nona-1,3,6,8-tetraen-5-one (CID 155532677) is (1E,3E,6E,8E)-1,9-bis[1-(2-methylpropyl)benzimidazol-2-yl]nona-1,3,6,8-tetraen-5-one.
What is the SMILES notation for (1E,3E,6E,8E)-1,9-bis[1-(2-methylpropyl)benzimidazol-2-yl]nona-1,3,6,8-tetraen-5-one?
The canonical SMILES for (1E,3E,6E,8E)-1,9-bis[1-(2-methylpropyl)benzimidazol-2-yl]nona-1,3,6,8-tetraen-5-one is CC(C)Cn1c(/C=C/C=C/C(=O)/C=C/C=C/c2nc3ccccc3n2CC(C)C)nc2ccccc21.
What is the InChIKey of (1E,3E,6E,8E)-1,9-bis[1-(2-methylpropyl)benzimidazol-2-yl]nona-1,3,6,8-tetraen-5-one?
The InChIKey is RFYZORNXHRNUIE-MKXSJUGRSA-N. The full InChI is InChI=1S/C31H34N4O/c1-23(2)21-34-28-17-9-7-15-26(28)32-30(34)19-11-5-13-25(36)14-6-12-20-31-33-27-16-8-10-18-29(27)35(31)22-24(3)4/h5-20,23-24H,21-22H2,1-4H3/b13-5+,14-6+,19-11+,20-12+.
What are the key properties of (1E,3E,6E,8E)-1,9-bis[1-(2-methylpropyl)benzimidazol-2-yl]nona-1,3,6,8-tetraen-5-one?
(1E,3E,6E,8E)-1,9-bis[1-(2-methylpropyl)benzimidazol-2-yl]nona-1,3,6,8-tetraen-5-one has a molecular weight of 478.64 g/mol, XLogP of 7.11, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E,6E,8E)-1,9-bis[1-(2-methylpropyl)benzimidazol-2-yl]nona-1,3,6,8-tetraen-5-one is sourced from PubChem (CID 155532677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).