2-methyl-5-[7-methyl-2-propyl-3-[[(2E)-2-(2H-tetrazol-5-ylmethylidene)-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]methyl]benzimidazol-5-yl]-1,3,4-oxadiazole

C32H30N8O — CID 67210537

IUPAC2-methyl-5-[7-methyl-2-propyl-3-[[(2E)-2-(2H-tetrazol-5-ylmethylidene)-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]methyl]benzimidazol-5-yl]-1,3,4-oxadiazole
SMILESCCCc1nc2c(C)cc(-c3nnc(C)o3)cc2n1Cc1ccc2c(c1)CCc1ccccc1/C2=C\c1nn[nH]n1
InChIInChI=1S/C32H30N8O/c1-4-7-30-33-31-19(2)14-24(32-37-34-20(3)41-32)16-28(31)40(30)18-21-10-13-26-23(15-21)12-11-22-8-5-6-9-25(22)27(26)17-29-35-38-39-36-29/h5-6,8-10,13-17H,4,7,11-12,18H2,1-3H3,(H,35,36,38,39)/b27-17+
InChIKeyISLNFMMNWBHYOX-WPWMEQJKSA-N
MW542.65 g/mol
LogP5.90
Rot. Bonds6

About 2-methyl-5-[7-methyl-2-propyl-3-[[(2E)-2-(2H-tetrazol-5-ylmethylidene)-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]methyl]benzimidazol-5-yl]-1,3,4-oxadiazole

2-methyl-5-[7-methyl-2-propyl-3-[[(2E)-2-(2H-tetrazol-5-ylmethylidene)-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]methyl]benzimidazol-5-yl]-1,3,4-oxadiazole (PubChem CID 67210537) has the molecular formula C32H30N8O and a molecular weight of 542.65 g/mol. Its IUPAC name is 2-methyl-5-[7-methyl-2-propyl-3-[[(2E)-2-(2H-tetrazol-5-ylmethylidene)-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]methyl]benzimidazol-5-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-methyl-5-[7-methyl-2-propyl-3-[[(2E)-2-(2H-tetrazol-5-ylmethylidene)-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]methyl]benzimidazol-5-yl]-1,3,4-oxadiazole
PubChem CID67210537
Molecular FormulaC32H30N8O
Molecular Weight542.65 g/mol
Exact Mass542.25
IUPAC Name2-methyl-5-[7-methyl-2-propyl-3-[[(2E)-2-(2H-tetrazol-5-ylmethylidene)-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]methyl]benzimidazol-5-yl]-1,3,4-oxadiazole
SMILESCCCc1nc2c(C)cc(-c3nnc(C)o3)cc2n1Cc1ccc2c(c1)CCc1ccccc1/C2=C\c1nn[nH]n1
InChIInChI=1S/C32H30N8O/c1-4-7-30-33-31-19(2)14-24(32-37-34-20(3)41-32)16-28(31)40(30)18-21-10-13-26-23(15-21)12-11-22-8-5-6-9-25(22)27(26)17-29-35-38-39-36-29/h5-6,8-10,13-17H,4,7,11-12,18H2,1-3H3,(H,35,36,38,39)/b27-17+
InChIKeyISLNFMMNWBHYOX-WPWMEQJKSA-N
XLogP5.90
TPSA111.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.65
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[7-methyl-2-propyl-3-[[(2E)-2-(2H-tetrazol-5-ylmethylidene)-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]methyl]benzimidazol-5-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-methyl-5-[7-methyl-2-propyl-3-[[(2E)-2-(2H-tetrazol-5-ylmethylidene)-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]methyl]benzimidazol-5-yl]-1,3,4-oxadiazole (CID 67210537) is 2-methyl-5-[7-methyl-2-propyl-3-[[(2E)-2-(2H-tetrazol-5-ylmethylidene)-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]methyl]benzimidazol-5-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-methyl-5-[7-methyl-2-propyl-3-[[(2E)-2-(2H-tetrazol-5-ylmethylidene)-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]methyl]benzimidazol-5-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-methyl-5-[7-methyl-2-propyl-3-[[(2E)-2-(2H-tetrazol-5-ylmethylidene)-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]methyl]benzimidazol-5-yl]-1,3,4-oxadiazole is CCCc1nc2c(C)cc(-c3nnc(C)o3)cc2n1Cc1ccc2c(c1)CCc1ccccc1/C2=C\c1nn[nH]n1.
What is the InChIKey of 2-methyl-5-[7-methyl-2-propyl-3-[[(2E)-2-(2H-tetrazol-5-ylmethylidene)-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]methyl]benzimidazol-5-yl]-1,3,4-oxadiazole?
The InChIKey is ISLNFMMNWBHYOX-WPWMEQJKSA-N. The full InChI is InChI=1S/C32H30N8O/c1-4-7-30-33-31-19(2)14-24(32-37-34-20(3)41-32)16-28(31)40(30)18-21-10-13-26-23(15-21)12-11-22-8-5-6-9-25(22)27(26)17-29-35-38-39-36-29/h5-6,8-10,13-17H,4,7,11-12,18H2,1-3H3,(H,35,36,38,39)/b27-17+.
What are the key properties of 2-methyl-5-[7-methyl-2-propyl-3-[[(2E)-2-(2H-tetrazol-5-ylmethylidene)-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]methyl]benzimidazol-5-yl]-1,3,4-oxadiazole?
2-methyl-5-[7-methyl-2-propyl-3-[[(2E)-2-(2H-tetrazol-5-ylmethylidene)-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]methyl]benzimidazol-5-yl]-1,3,4-oxadiazole has a molecular weight of 542.65 g/mol, XLogP of 5.90, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[7-methyl-2-propyl-3-[[(2E)-2-(2H-tetrazol-5-ylmethylidene)-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]methyl]benzimidazol-5-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 67210537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).