1-[[2-[1-(2H-tetrazol-5-yl)ethylidene]-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]methyl]benzimidazole

C26H22N6 — CID 67211130

IUPAC1-[[2-[1-(2H-tetrazol-5-yl)ethylidene]-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]methyl]benzimidazole
SMILESCC(=C1c2ccccc2CCc2cc(Cn3cnc4ccccc43)ccc21)c1nn[nH]n1
InChIInChI=1S/C26H22N6/c1-17(26-28-30-31-29-26)25-21-7-3-2-6-19(21)11-12-20-14-18(10-13-22(20)25)15-32-16-27-23-8-4-5-9-24(23)32/h2-10,13-14,16H,11-12,15H2,1H3,(H,28,29,30,31)
InChIKeyKCPOLFIDLVQEJC-UHFFFAOYSA-N
MW418.50 g/mol
LogP4.68
Rot. Bonds3

About 1-[[2-[1-(2H-tetrazol-5-yl)ethylidene]-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]methyl]benzimidazole

1-[[2-[1-(2H-tetrazol-5-yl)ethylidene]-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]methyl]benzimidazole (PubChem CID 67211130) has the molecular formula C26H22N6 and a molecular weight of 418.50 g/mol. Its IUPAC name is 1-[[2-[1-(2H-tetrazol-5-yl)ethylidene]-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]methyl]benzimidazole.

Molecular Properties

Compound Name1-[[2-[1-(2H-tetrazol-5-yl)ethylidene]-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]methyl]benzimidazole
PubChem CID67211130
Molecular FormulaC26H22N6
Molecular Weight418.50 g/mol
Exact Mass418.19
IUPAC Name1-[[2-[1-(2H-tetrazol-5-yl)ethylidene]-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]methyl]benzimidazole
SMILESCC(=C1c2ccccc2CCc2cc(Cn3cnc4ccccc43)ccc21)c1nn[nH]n1
InChIInChI=1S/C26H22N6/c1-17(26-28-30-31-29-26)25-21-7-3-2-6-19(21)11-12-20-14-18(10-13-22(20)25)15-32-16-27-23-8-4-5-9-24(23)32/h2-10,13-14,16H,11-12,15H2,1H3,(H,28,29,30,31)
InChIKeyKCPOLFIDLVQEJC-UHFFFAOYSA-N
XLogP4.68
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[[2-[1-(2H-tetrazol-5-yl)ethylidene]-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]methyl]benzimidazole with MolForge

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Related Compounds

7-chloro-2-ethyl-5-methyl-3-[[(11Z)-11-[1-(2H-tetrazol-5-yl)ethylidene]-6H-benzo[c][1]benzoxepin-8-yl]methyl]imidazo[4,5-b]pyridine
CID 69019011
4-(benzimidazol-1-ylmethyl)phenol
CID 6498815
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
2-cyclopropyl-7-methyl-3-[[(11Z)-11-[1-(2H-tetrazol-5-yl)ethylidene]-6H-benzo[c][1]benzoxepin-3-yl]methyl]imidazo[4,5-b]pyridine
CID 67210983
N-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]ethanamine
CID 62447048
3-(benzimidazol-1-ylmethyl)benzenecarbothioamide
CID 24703468
2-[3-(benzimidazol-1-ylmethyl)phenoxy]ethanol;ethane
CID 142063366
1-[(3-phenylphenyl)methyl]benzimidazole
CID 53320325
5-(benzimidazol-1-ylmethyl)-2-chloroaniline
CID 43169019
4-(benzimidazol-1-ylmethyl)pyridine-2-carbothioamide
CID 63881329
1-[(3,5-dichlorophenyl)methyl]benzimidazole
CID 150699532
4-(benzimidazol-1-ylmethyl)-N-methylpyridin-2-amine
CID 62466505

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[1-(2H-tetrazol-5-yl)ethylidene]-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]methyl]benzimidazole?
The IUPAC name of 1-[[2-[1-(2H-tetrazol-5-yl)ethylidene]-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]methyl]benzimidazole (CID 67211130) is 1-[[2-[1-(2H-tetrazol-5-yl)ethylidene]-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]methyl]benzimidazole.
What is the SMILES notation for 1-[[2-[1-(2H-tetrazol-5-yl)ethylidene]-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]methyl]benzimidazole?
The canonical SMILES for 1-[[2-[1-(2H-tetrazol-5-yl)ethylidene]-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]methyl]benzimidazole is CC(=C1c2ccccc2CCc2cc(Cn3cnc4ccccc43)ccc21)c1nn[nH]n1.
What is the InChIKey of 1-[[2-[1-(2H-tetrazol-5-yl)ethylidene]-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]methyl]benzimidazole?
The InChIKey is KCPOLFIDLVQEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6/c1-17(26-28-30-31-29-26)25-21-7-3-2-6-19(21)11-12-20-14-18(10-13-22(20)25)15-32-16-27-23-8-4-5-9-24(23)32/h2-10,13-14,16H,11-12,15H2,1H3,(H,28,29,30,31).
What are the key properties of 1-[[2-[1-(2H-tetrazol-5-yl)ethylidene]-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]methyl]benzimidazole?
1-[[2-[1-(2H-tetrazol-5-yl)ethylidene]-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]methyl]benzimidazole has a molecular weight of 418.50 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[1-(2H-tetrazol-5-yl)ethylidene]-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]methyl]benzimidazole is sourced from PubChem (CID 67211130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).