2-(4-cyclohexa-1,5-dien-1-ylsulfanylphenyl)-N-(2-phenylprop-2-enyl)non-1-en-3-imine

C30H35NS — CID 135162473

IUPAC2-(4-cyclohexa-1,5-dien-1-ylsulfanylphenyl)-N-(2-phenylprop-2-enyl)non-1-en-3-imine
SMILESC=C(C/N=C(\CCCCCC)C(=C)c1ccc(SC2=CCCC=C2)cc1)c1ccccc1
InChIInChI=1S/C30H35NS/c1-4-5-6-13-18-30(31-23-24(2)26-14-9-7-10-15-26)25(3)27-19-21-29(22-20-27)32-28-16-11-8-12-17-28/h7,9-11,14-17,19-22H,2-6,8,12-13,18,23H2,1H3/b31-30+
InChIKeyNVBUOWZZJCRKNM-NVQSTNCTSA-N
MW441.68 g/mol
LogP9.15
Rot. Bonds12

About 2-(4-cyclohexa-1,5-dien-1-ylsulfanylphenyl)-N-(2-phenylprop-2-enyl)non-1-en-3-imine

2-(4-cyclohexa-1,5-dien-1-ylsulfanylphenyl)-N-(2-phenylprop-2-enyl)non-1-en-3-imine (PubChem CID 135162473) has the molecular formula C30H35NS and a molecular weight of 441.68 g/mol. Its IUPAC name is 2-(4-cyclohexa-1,5-dien-1-ylsulfanylphenyl)-N-(2-phenylprop-2-enyl)non-1-en-3-imine.

Molecular Properties

Compound Name2-(4-cyclohexa-1,5-dien-1-ylsulfanylphenyl)-N-(2-phenylprop-2-enyl)non-1-en-3-imine
PubChem CID135162473
Molecular FormulaC30H35NS
Molecular Weight441.68 g/mol
Exact Mass441.25
IUPAC Name2-(4-cyclohexa-1,5-dien-1-ylsulfanylphenyl)-N-(2-phenylprop-2-enyl)non-1-en-3-imine
SMILESC=C(C/N=C(\CCCCCC)C(=C)c1ccc(SC2=CCCC=C2)cc1)c1ccccc1
InChIInChI=1S/C30H35NS/c1-4-5-6-13-18-30(31-23-24(2)26-14-9-7-10-15-26)25(3)27-19-21-29(22-20-27)32-28-16-11-8-12-17-28/h7,9-11,14-17,19-22H,2-6,8,12-13,18,23H2,1H3/b31-30+
InChIKeyNVBUOWZZJCRKNM-NVQSTNCTSA-N
XLogP9.15
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.68
LogP ≤ 59.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 2-(4-cyclohexa-1,5-dien-1-ylsulfanylphenyl)-N-(2-phenylprop-2-enyl)non-1-en-3-imine?
The IUPAC name of 2-(4-cyclohexa-1,5-dien-1-ylsulfanylphenyl)-N-(2-phenylprop-2-enyl)non-1-en-3-imine (CID 135162473) is 2-(4-cyclohexa-1,5-dien-1-ylsulfanylphenyl)-N-(2-phenylprop-2-enyl)non-1-en-3-imine.
What is the SMILES notation for 2-(4-cyclohexa-1,5-dien-1-ylsulfanylphenyl)-N-(2-phenylprop-2-enyl)non-1-en-3-imine?
The canonical SMILES for 2-(4-cyclohexa-1,5-dien-1-ylsulfanylphenyl)-N-(2-phenylprop-2-enyl)non-1-en-3-imine is C=C(C/N=C(\CCCCCC)C(=C)c1ccc(SC2=CCCC=C2)cc1)c1ccccc1.
What is the InChIKey of 2-(4-cyclohexa-1,5-dien-1-ylsulfanylphenyl)-N-(2-phenylprop-2-enyl)non-1-en-3-imine?
The InChIKey is NVBUOWZZJCRKNM-NVQSTNCTSA-N. The full InChI is InChI=1S/C30H35NS/c1-4-5-6-13-18-30(31-23-24(2)26-14-9-7-10-15-26)25(3)27-19-21-29(22-20-27)32-28-16-11-8-12-17-28/h7,9-11,14-17,19-22H,2-6,8,12-13,18,23H2,1H3/b31-30+.
What are the key properties of 2-(4-cyclohexa-1,5-dien-1-ylsulfanylphenyl)-N-(2-phenylprop-2-enyl)non-1-en-3-imine?
2-(4-cyclohexa-1,5-dien-1-ylsulfanylphenyl)-N-(2-phenylprop-2-enyl)non-1-en-3-imine has a molecular weight of 441.68 g/mol, XLogP of 9.15, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclohexa-1,5-dien-1-ylsulfanylphenyl)-N-(2-phenylprop-2-enyl)non-1-en-3-imine is sourced from PubChem (CID 135162473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).