(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

C30H29N3 — CID 69015807

IUPAC(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
SMILESCCCc1nc2c(C)cccc2n1Cc1ccc2c(c1)CCc1ccccc1/C2=C(/C)C#N
InChIInChI=1S/C30H29N3/c1-4-8-28-32-30-20(2)9-7-12-27(30)33(28)19-22-13-16-26-24(17-22)15-14-23-10-5-6-11-25(23)29(26)21(3)18-31/h5-7,9-13,16-17H,4,8,14-15,19H2,1-3H3/b29-21+
InChIKeyICMCECFFLNERAR-XHLNEMQHSA-N
MW431.58 g/mol
LogP6.79
Rot. Bonds4

About (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

(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 (PubChem CID 69015807) has the molecular formula C30H29N3 and a molecular weight of 431.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID69015807
Molecular FormulaC30H29N3
Molecular Weight431.58 g/mol
Exact Mass431.24
IUPAC Name(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
SMILESCCCc1nc2c(C)cccc2n1Cc1ccc2c(c1)CCc1ccccc1/C2=C(/C)C#N
InChIInChI=1S/C30H29N3/c1-4-8-28-32-30-20(2)9-7-12-27(30)33(28)19-22-13-16-26-24(17-22)15-14-23-10-5-6-11-25(23)29(26)21(3)18-31/h5-7,9-13,16-17H,4,8,14-15,19H2,1-3H3/b29-21+
InChIKeyICMCECFFLNERAR-XHLNEMQHSA-N
XLogP6.79
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.58
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCc1nc2c(C)cccc2n1Cc1ccc2c(c1)CCc1ccccc1/C2=C(/C)C#N.
What is the InChIKey of (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?
The InChIKey is ICMCECFFLNERAR-XHLNEMQHSA-N. The full InChI is InChI=1S/C30H29N3/c1-4-8-28-32-30-20(2)9-7-12-27(30)33(28)19-22-13-16-26-24(17-22)15-14-23-10-5-6-11-25(23)29(26)21(3)18-31/h5-7,9-13,16-17H,4,8,14-15,19H2,1-3H3/b29-21+.
What are the key properties of (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?
(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 has a molecular weight of 431.58 g/mol, XLogP of 6.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 69015807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).