4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)butan-1-imine

C19H19N — CID 89318646

IUPAC4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)butan-1-imine
SMILES[H]/N=C/CCC=C1c2ccccc2CCc2ccccc21
InChIInChI=1S/C19H19N/c20-14-6-5-11-19-17-9-3-1-7-15(17)12-13-16-8-2-4-10-18(16)19/h1-4,7-11,14,20H,5-6,12-13H2/b20-14+
InChIKeyKPKJYZQZMKBZRL-XSFVSMFZSA-N
MW261.37 g/mol
LogP4.65
Rot. Bonds3

About 4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)butan-1-imine

4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)butan-1-imine (PubChem CID 89318646) has the molecular formula C19H19N and a molecular weight of 261.37 g/mol. Its IUPAC name is 4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)butan-1-imine.

Molecular Properties

Compound Name4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)butan-1-imine
PubChem CID89318646
Molecular FormulaC19H19N
Molecular Weight261.37 g/mol
Exact Mass261.15
IUPAC Name4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)butan-1-imine
SMILES[H]/N=C/CCC=C1c2ccccc2CCc2ccccc21
InChIInChI=1S/C19H19N/c20-14-6-5-11-19-17-9-3-1-7-15(17)12-13-16-8-2-4-10-18(16)19/h1-4,7-11,14,20H,5-6,12-13H2/b20-14+
InChIKeyKPKJYZQZMKBZRL-XSFVSMFZSA-N
XLogP4.65
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_A(13)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)butan-1-imine?
The IUPAC name of 4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)butan-1-imine (CID 89318646) is 4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)butan-1-imine.
What is the SMILES notation for 4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)butan-1-imine?
The canonical SMILES for 4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)butan-1-imine is [H]/N=C/CCC=C1c2ccccc2CCc2ccccc21.
What is the InChIKey of 4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)butan-1-imine?
The InChIKey is KPKJYZQZMKBZRL-XSFVSMFZSA-N. The full InChI is InChI=1S/C19H19N/c20-14-6-5-11-19-17-9-3-1-7-15(17)12-13-16-8-2-4-10-18(16)19/h1-4,7-11,14,20H,5-6,12-13H2/b20-14+.
What are the key properties of 4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)butan-1-imine?
4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)butan-1-imine has a molecular weight of 261.37 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)butan-1-imine is sourced from PubChem (CID 89318646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).