(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

C33H29N3O — CID 67211131

IUPAC(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
SMILESCCCc1nc2c(C)cc(-c3ccco3)cc2n1Cc1ccc2c(c1)CCc1ccccc1/C2=C\C#N
InChIInChI=1S/C33H29N3O/c1-3-7-32-35-33-22(2)18-26(31-10-6-17-37-31)20-30(33)36(32)21-23-11-14-28-25(19-23)13-12-24-8-4-5-9-27(24)29(28)15-16-34/h4-6,8-11,14-15,17-20H,3,7,12-13,21H2,1-2H3/b29-15+
InChIKeyZPJIIMDSVUCKNN-WKULSOCRSA-N
MW483.62 g/mol
LogP7.66
Rot. Bonds5

About (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

(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 (PubChem CID 67211131) has the molecular formula C33H29N3O and a molecular weight of 483.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67211131
Molecular FormulaC33H29N3O
Molecular Weight483.62 g/mol
Exact Mass483.23
IUPAC Name(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
SMILESCCCc1nc2c(C)cc(-c3ccco3)cc2n1Cc1ccc2c(c1)CCc1ccccc1/C2=C\C#N
InChIInChI=1S/C33H29N3O/c1-3-7-32-35-33-22(2)18-26(31-10-6-17-37-31)20-30(33)36(32)21-23-11-14-28-25(19-23)13-12-24-8-4-5-9-27(24)29(28)15-16-34/h4-6,8-11,14-15,17-20H,3,7,12-13,21H2,1-2H3/b29-15+
InChIKeyZPJIIMDSVUCKNN-WKULSOCRSA-N
XLogP7.66
TPSA54.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.62
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCc1nc2c(C)cc(-c3ccco3)cc2n1Cc1ccc2c(c1)CCc1ccccc1/C2=C\C#N.
What is the InChIKey of (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?
The InChIKey is ZPJIIMDSVUCKNN-WKULSOCRSA-N. The full InChI is InChI=1S/C33H29N3O/c1-3-7-32-35-33-22(2)18-26(31-10-6-17-37-31)20-30(33)36(32)21-23-11-14-28-25(19-23)13-12-24-8-4-5-9-27(24)29(28)15-16-34/h4-6,8-11,14-15,17-20H,3,7,12-13,21H2,1-2H3/b29-15+.
What are the key properties of (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?
(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 has a molecular weight of 483.62 g/mol, XLogP of 7.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 67211131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).