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

C28H28N2O — CID 67211351

IUPAC1-[6-[(2-propylbenzimidazol-1-yl)methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]ethanol
SMILESCCCc1nc2ccccc2n1Cc1ccc2c(c1)CCc1ccccc1C2=C(C)O
InChIInChI=1S/C28H28N2O/c1-3-8-27-29-25-11-6-7-12-26(25)30(27)18-20-13-16-24-22(17-20)15-14-21-9-4-5-10-23(21)28(24)19(2)31/h4-7,9-13,16-17,31H,3,8,14-15,18H2,1-2H3
InChIKeyTZFPDLXDBXWQML-UHFFFAOYSA-N
MW408.55 g/mol
LogP6.47
Rot. Bonds4

About 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

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 (PubChem CID 67211351) has the molecular formula C28H28N2O and a molecular weight of 408.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[6-[(2-propylbenzimidazol-1-yl)methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]ethanol
PubChem CID67211351
Molecular FormulaC28H28N2O
Molecular Weight408.55 g/mol
Exact Mass408.22
IUPAC Name1-[6-[(2-propylbenzimidazol-1-yl)methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]ethanol
SMILESCCCc1nc2ccccc2n1Cc1ccc2c(c1)CCc1ccccc1C2=C(C)O
InChIInChI=1S/C28H28N2O/c1-3-8-27-29-25-11-6-7-12-26(25)30(27)18-20-13-16-24-22(17-20)15-14-21-9-4-5-10-23(21)28(24)19(2)31/h4-7,9-13,16-17,31H,3,8,14-15,18H2,1-2H3
InChIKeyTZFPDLXDBXWQML-UHFFFAOYSA-N
XLogP6.47
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.55
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_A(13)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

(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
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
1-benzyl-2-propylbenzimidazole
CID 764560
1-[(3,4-difluorophenyl)methyl]-2-propylbenzimidazole
CID 115571780
(2E)-2-[1,3-difluoro-8-[(2-propylbenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile
CID 86721393
1-[(4-methylphenyl)methyl]-2-propylbenzimidazole
CID 884778
1-[(4-iodophenyl)methyl]-2-propylbenzimidazole
CID 115970804
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-bromophenyl)methyl]-2-propylbenzimidazole
CID 115569313
3-[(2-propylbenzimidazol-1-yl)methyl]benzonitrile
CID 39148040
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-propyl-1-(pyrimidin-2-ylmethyl)benzimidazole
CID 116626997

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCc1nc2ccccc2n1Cc1ccc2c(c1)CCc1ccccc1C2=C(C)O.
What is the InChIKey of 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?
The InChIKey is TZFPDLXDBXWQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O/c1-3-8-27-29-25-11-6-7-12-26(25)30(27)18-20-13-16-24-22(17-20)15-14-21-9-4-5-10-23(21)28(24)19(2)31/h4-7,9-13,16-17,31H,3,8,14-15,18H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 408.55 g/mol, XLogP of 6.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67211351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).