(2E)-2-[6-[[4-methyl-6-(5-methyl-1,3,4-oxadiazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]acetonitrile

C32H29N5O — CID 67210914

IUPAC(2E)-2-[6-[[4-methyl-6-(5-methyl-1,3,4-oxadiazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]acetonitrile
SMILESCCCc1nc2c(C)cc(-c3nnc(C)o3)cc2n1Cc1ccc2c(c1)CCc1ccccc1/C2=C\C#N
InChIInChI=1S/C32H29N5O/c1-4-7-30-34-31-20(2)16-25(32-36-35-21(3)38-32)18-29(31)37(30)19-22-10-13-27-24(17-22)12-11-23-8-5-6-9-26(23)28(27)14-15-33/h5-6,8-10,13-14,16-18H,4,7,11-12,19H2,1-3H3/b28-14+
InChIKeyPMSXSVJKRNIHFM-CCVNUDIWSA-N
MW499.62 g/mol
LogP6.76
Rot. Bonds5

About (2E)-2-[6-[[4-methyl-6-(5-methyl-1,3,4-oxadiazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]acetonitrile

(2E)-2-[6-[[4-methyl-6-(5-methyl-1,3,4-oxadiazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]acetonitrile (PubChem CID 67210914) has the molecular formula C32H29N5O and a molecular weight of 499.62 g/mol. Its IUPAC name is (2E)-2-[6-[[4-methyl-6-(5-methyl-1,3,4-oxadiazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]acetonitrile.

Molecular Properties

Compound Name(2E)-2-[6-[[4-methyl-6-(5-methyl-1,3,4-oxadiazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]acetonitrile
PubChem CID67210914
Molecular FormulaC32H29N5O
Molecular Weight499.62 g/mol
Exact Mass499.24
IUPAC Name(2E)-2-[6-[[4-methyl-6-(5-methyl-1,3,4-oxadiazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]acetonitrile
SMILESCCCc1nc2c(C)cc(-c3nnc(C)o3)cc2n1Cc1ccc2c(c1)CCc1ccccc1/C2=C\C#N
InChIInChI=1S/C32H29N5O/c1-4-7-30-34-31-20(2)16-25(32-36-35-21(3)38-32)18-29(31)37(30)19-22-10-13-27-24(17-22)12-11-23-8-5-6-9-26(23)28(27)14-15-33/h5-6,8-10,13-14,16-18H,4,7,11-12,19H2,1-3H3/b28-14+
InChIKeyPMSXSVJKRNIHFM-CCVNUDIWSA-N
XLogP6.76
TPSA80.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.62
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2E)-2-[6-[[4-methyl-6-(5-methyl-1,3,4-oxadiazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[6-[[4-methyl-6-(5-methyl-1,3,4-oxadiazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]acetonitrile?
The IUPAC name of (2E)-2-[6-[[4-methyl-6-(5-methyl-1,3,4-oxadiazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]acetonitrile (CID 67210914) is (2E)-2-[6-[[4-methyl-6-(5-methyl-1,3,4-oxadiazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]acetonitrile.
What is the SMILES notation for (2E)-2-[6-[[4-methyl-6-(5-methyl-1,3,4-oxadiazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]acetonitrile?
The canonical SMILES for (2E)-2-[6-[[4-methyl-6-(5-methyl-1,3,4-oxadiazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]acetonitrile is CCCc1nc2c(C)cc(-c3nnc(C)o3)cc2n1Cc1ccc2c(c1)CCc1ccccc1/C2=C\C#N.
What is the InChIKey of (2E)-2-[6-[[4-methyl-6-(5-methyl-1,3,4-oxadiazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]acetonitrile?
The InChIKey is PMSXSVJKRNIHFM-CCVNUDIWSA-N. The full InChI is InChI=1S/C32H29N5O/c1-4-7-30-34-31-20(2)16-25(32-36-35-21(3)38-32)18-29(31)37(30)19-22-10-13-27-24(17-22)12-11-23-8-5-6-9-26(23)28(27)14-15-33/h5-6,8-10,13-14,16-18H,4,7,11-12,19H2,1-3H3/b28-14+.
What are the key properties of (2E)-2-[6-[[4-methyl-6-(5-methyl-1,3,4-oxadiazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]acetonitrile?
(2E)-2-[6-[[4-methyl-6-(5-methyl-1,3,4-oxadiazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]acetonitrile has a molecular weight of 499.62 g/mol, XLogP of 6.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[6-[[4-methyl-6-(5-methyl-1,3,4-oxadiazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]acetonitrile is sourced from PubChem (CID 67210914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).