3-[(E)-[6-[(2-propylbenzimidazol-1-yl)methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]-1,2,4-oxadiazole

C29H26N4O — CID 67210908

IUPAC3-[(E)-[6-[(2-propylbenzimidazol-1-yl)methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]-1,2,4-oxadiazole
SMILESCCCc1nc2ccccc2n1Cc1ccc2c(c1)CCc1ccccc1/C2=C\c1ncon1
InChIInChI=1S/C29H26N4O/c1-2-7-29-31-26-10-5-6-11-27(26)33(29)18-20-12-15-24-22(16-20)14-13-21-8-3-4-9-23(21)25(24)17-28-30-19-34-32-28/h3-6,8-12,15-17,19H,2,7,13-14,18H2,1H3/b25-17+
InChIKeyJMWAAVZBGCDJEE-KOEQRZSOSA-N
MW446.55 g/mol
LogP6.11
Rot. Bonds5

About 3-[(E)-[6-[(2-propylbenzimidazol-1-yl)methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]-1,2,4-oxadiazole

3-[(E)-[6-[(2-propylbenzimidazol-1-yl)methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]-1,2,4-oxadiazole (PubChem CID 67210908) has the molecular formula C29H26N4O and a molecular weight of 446.55 g/mol. Its IUPAC name is 3-[(E)-[6-[(2-propylbenzimidazol-1-yl)methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(E)-[6-[(2-propylbenzimidazol-1-yl)methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]-1,2,4-oxadiazole
PubChem CID67210908
Molecular FormulaC29H26N4O
Molecular Weight446.55 g/mol
Exact Mass446.21
IUPAC Name3-[(E)-[6-[(2-propylbenzimidazol-1-yl)methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]-1,2,4-oxadiazole
SMILESCCCc1nc2ccccc2n1Cc1ccc2c(c1)CCc1ccccc1/C2=C\c1ncon1
InChIInChI=1S/C29H26N4O/c1-2-7-29-31-26-10-5-6-11-27(26)33(29)18-20-12-15-24-22(16-20)14-13-21-8-3-4-9-23(21)25(24)17-28-30-19-34-32-28/h3-6,8-12,15-17,19H,2,7,13-14,18H2,1H3/b25-17+
InChIKeyJMWAAVZBGCDJEE-KOEQRZSOSA-N
XLogP6.11
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.55
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_A(13)', 'substructure': 'N/A'}

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Related Compounds

1-[6-[(2-propylbenzimidazol-1-yl)methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]ethanol
CID 67211351
3-[(E)-[6-[(4-methyl-2-propylbenzimidazol-1-yl)methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]-4H-1,2,4-oxadiazol-5-one
CID 135910275
2-[6-[(4-oxo-2-propylcyclohepta[d]imidazol-3-yl)methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]acetonitrile
CID 69016107
1-[(3,4-difluorophenyl)methyl]-2-propylbenzimidazole
CID 115571780
1-[(4-methylphenyl)methyl]-2-propylbenzimidazole
CID 884778
1-benzyl-2-propylbenzimidazole
CID 764560
(2E)-2-[6-[[6-(furan-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]acetonitrile
CID 67211131
1-[(4-iodophenyl)methyl]-2-propylbenzimidazole
CID 115970804
1-[(3-bromophenyl)methyl]-2-propylbenzimidazole
CID 115569313
(2E)-2-[6-[(4-methyl-2-propylbenzimidazol-1-yl)methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]propanenitrile
CID 69015807
2-propyl-1-(pyrimidin-2-ylmethyl)benzimidazole
CID 116626997
[4-[(2-propylbenzimidazol-1-yl)methyl]-2-pyridinyl]hydrazine
CID 115971072

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-[6-[(2-propylbenzimidazol-1-yl)methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-[(E)-[6-[(2-propylbenzimidazol-1-yl)methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]-1,2,4-oxadiazole (CID 67210908) is 3-[(E)-[6-[(2-propylbenzimidazol-1-yl)methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(E)-[6-[(2-propylbenzimidazol-1-yl)methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[(E)-[6-[(2-propylbenzimidazol-1-yl)methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]-1,2,4-oxadiazole is CCCc1nc2ccccc2n1Cc1ccc2c(c1)CCc1ccccc1/C2=C\c1ncon1.
What is the InChIKey of 3-[(E)-[6-[(2-propylbenzimidazol-1-yl)methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]-1,2,4-oxadiazole?
The InChIKey is JMWAAVZBGCDJEE-KOEQRZSOSA-N. The full InChI is InChI=1S/C29H26N4O/c1-2-7-29-31-26-10-5-6-11-27(26)33(29)18-20-12-15-24-22(16-20)14-13-21-8-3-4-9-23(21)25(24)17-28-30-19-34-32-28/h3-6,8-12,15-17,19H,2,7,13-14,18H2,1H3/b25-17+.
What are the key properties of 3-[(E)-[6-[(2-propylbenzimidazol-1-yl)methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]-1,2,4-oxadiazole?
3-[(E)-[6-[(2-propylbenzimidazol-1-yl)methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]-1,2,4-oxadiazole has a molecular weight of 446.55 g/mol, XLogP of 6.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-[6-[(2-propylbenzimidazol-1-yl)methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 67210908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).