ethane;1-methyl-2-[4-[(2E,5E)-octa-2,5,7-trien-2-yl]phenyl]benzimidazole

C24H28N2 — CID 142453469

IUPACethane;1-methyl-2-[4-[(2E,5E)-octa-2,5,7-trien-2-yl]phenyl]benzimidazole
SMILESC=C/C=C/C/C=C(\C)c1ccc(-c2nc3ccccc3n2C)cc1.CC
InChIInChI=1S/C22H22N2.C2H6/c1-4-5-6-7-10-17(2)18-13-15-19(16-14-18)22-23-20-11-8-9-12-21(20)24(22)3;1-2/h4-6,8-16H,1,7H2,2-3H3;1-2H3/b6-5+,17-10+;
InChIKeyIQMYDONZZBIKSY-AEDBIYSYSA-N
MW344.50 g/mol
LogP6.80
Rot. Bonds5

About ethane;1-methyl-2-[4-[(2E,5E)-octa-2,5,7-trien-2-yl]phenyl]benzimidazole

ethane;1-methyl-2-[4-[(2E,5E)-octa-2,5,7-trien-2-yl]phenyl]benzimidazole (PubChem CID 142453469) has the molecular formula C24H28N2 and a molecular weight of 344.50 g/mol. Its IUPAC name is ethane;1-methyl-2-[4-[(2E,5E)-octa-2,5,7-trien-2-yl]phenyl]benzimidazole.

Molecular Properties

Compound Nameethane;1-methyl-2-[4-[(2E,5E)-octa-2,5,7-trien-2-yl]phenyl]benzimidazole
PubChem CID142453469
Molecular FormulaC24H28N2
Molecular Weight344.50 g/mol
Exact Mass344.23
IUPAC Nameethane;1-methyl-2-[4-[(2E,5E)-octa-2,5,7-trien-2-yl]phenyl]benzimidazole
SMILESC=C/C=C/C/C=C(\C)c1ccc(-c2nc3ccccc3n2C)cc1.CC
InChIInChI=1S/C22H22N2.C2H6/c1-4-5-6-7-10-17(2)18-13-15-19(16-14-18)22-23-20-11-8-9-12-21(20)24(22)3;1-2/h4-6,8-16H,1,7H2,2-3H3;1-2H3/b6-5+,17-10+;
InChIKeyIQMYDONZZBIKSY-AEDBIYSYSA-N
XLogP6.80
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.50
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(1-methylbenzimidazol-2-yl)-N,N-bis(2-methylpropyl)benzamide
CID 101442234
2-(4-iodophenyl)-1-methylbenzimidazole
CID 23094064
2-(4-chlorophenyl)-1-methylbenzimidazole
CID 974595
1-methyl-2-[4-[7-[(3Z,5E)-5-(1-methylbenzimidazol-2-yl)hepta-1,3,5-trien-2-yl]naphthalen-2-yl]phenyl]benzimidazole
CID 146330764
1-methyl-3-[(Z)-2-(4-methylphenyl)prop-1-enyl]quinoxalin-2-one
CID 99945365
2-[4-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]phenyl]-1-methylbenzimidazole
CID 135245155
2-(4-benzo[a]anthracen-7-ylphenyl)-1-methylbenzimidazole
CID 88544840
3-[4-(1-methylbenzimidazol-2-yl)phenoxy]propanoic acid
CID 167855437
[4-[3,5-bis(1-methylbenzimidazol-2-yl)phenyl]phenyl]boronic acid
CID 102488637
2-amino-5-(1-methylbenzimidazol-2-yl)phenol
CID 60835038
1-methyl-2-[4-[5-[4-(1-methylbenzimidazol-2-yl)phenyl]naphthalen-2-yl]phenyl]benzimidazole
CID 118055725
2-[4-[2-[3-chloro-5-[2-[4-(1-methylbenzimidazol-2-yl)phenyl]ethyl]phenyl]ethyl]phenyl]-1-methylbenzimidazole
CID 165148188

Frequently Asked Questions

What is the IUPAC name of ethane;1-methyl-2-[4-[(2E,5E)-octa-2,5,7-trien-2-yl]phenyl]benzimidazole?
The IUPAC name of ethane;1-methyl-2-[4-[(2E,5E)-octa-2,5,7-trien-2-yl]phenyl]benzimidazole (CID 142453469) is ethane;1-methyl-2-[4-[(2E,5E)-octa-2,5,7-trien-2-yl]phenyl]benzimidazole.
What is the SMILES notation for ethane;1-methyl-2-[4-[(2E,5E)-octa-2,5,7-trien-2-yl]phenyl]benzimidazole?
The canonical SMILES for ethane;1-methyl-2-[4-[(2E,5E)-octa-2,5,7-trien-2-yl]phenyl]benzimidazole is C=C/C=C/C/C=C(\C)c1ccc(-c2nc3ccccc3n2C)cc1.CC.
What is the InChIKey of ethane;1-methyl-2-[4-[(2E,5E)-octa-2,5,7-trien-2-yl]phenyl]benzimidazole?
The InChIKey is IQMYDONZZBIKSY-AEDBIYSYSA-N. The full InChI is InChI=1S/C22H22N2.C2H6/c1-4-5-6-7-10-17(2)18-13-15-19(16-14-18)22-23-20-11-8-9-12-21(20)24(22)3;1-2/h4-6,8-16H,1,7H2,2-3H3;1-2H3/b6-5+,17-10+;.
What are the key properties of ethane;1-methyl-2-[4-[(2E,5E)-octa-2,5,7-trien-2-yl]phenyl]benzimidazole?
ethane;1-methyl-2-[4-[(2E,5E)-octa-2,5,7-trien-2-yl]phenyl]benzimidazole has a molecular weight of 344.50 g/mol, XLogP of 6.80, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methyl-2-[4-[(2E,5E)-octa-2,5,7-trien-2-yl]phenyl]benzimidazole is sourced from PubChem (CID 142453469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).