N-[4-[4-(2-cyclohexa-2,4-dien-1-ylethyl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-dien-1-yl]cyclohex-2-en-1-imine

C26H31N — CID 123779470

IUPACN-[4-[4-(2-cyclohexa-2,4-dien-1-ylethyl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-dien-1-yl]cyclohex-2-en-1-imine
SMILESC1=CCC(CCC2C=CC(C3=CC=C(/N=C4\C=CCCC4)CC3)=CC2)C=C1
InChIInChI=1S/C26H31N/c1-3-7-21(8-4-1)11-12-22-13-15-23(16-14-22)24-17-19-26(20-18-24)27-25-9-5-2-6-10-25/h1,3-5,7,9,13,15-17,19,21-22H,2,6,8,10-12,14,18,20H2/b27-25+
InChIKeyVXKBTGLJKNFKFT-IMVLJIQESA-N
MW357.54 g/mol
LogP7.19
Rot. Bonds5

About N-[4-[4-(2-cyclohexa-2,4-dien-1-ylethyl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-dien-1-yl]cyclohex-2-en-1-imine

N-[4-[4-(2-cyclohexa-2,4-dien-1-ylethyl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-dien-1-yl]cyclohex-2-en-1-imine (PubChem CID 123779470) has the molecular formula C26H31N and a molecular weight of 357.54 g/mol. Its IUPAC name is N-[4-[4-(2-cyclohexa-2,4-dien-1-ylethyl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-dien-1-yl]cyclohex-2-en-1-imine.

Molecular Properties

Compound NameN-[4-[4-(2-cyclohexa-2,4-dien-1-ylethyl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-dien-1-yl]cyclohex-2-en-1-imine
PubChem CID123779470
Molecular FormulaC26H31N
Molecular Weight357.54 g/mol
Exact Mass357.25
IUPAC NameN-[4-[4-(2-cyclohexa-2,4-dien-1-ylethyl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-dien-1-yl]cyclohex-2-en-1-imine
SMILESC1=CCC(CCC2C=CC(C3=CC=C(/N=C4\C=CCCC4)CC3)=CC2)C=C1
InChIInChI=1S/C26H31N/c1-3-7-21(8-4-1)11-12-22-13-15-23(16-14-22)24-17-19-26(20-18-24)27-25-9-5-2-6-10-25/h1,3-5,7,9,13,15-17,19,21-22H,2,6,8,10-12,14,18,20H2/b27-25+
InChIKeyVXKBTGLJKNFKFT-IMVLJIQESA-N
XLogP7.19
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.54
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[4-[4-(2-cyclohexa-2,4-dien-1-ylethyl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-dien-1-yl]cyclohex-2-en-1-imine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2-cyclohexa-2,4-dien-1-ylethyl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-dien-1-yl]cyclohex-2-en-1-imine?
The IUPAC name of N-[4-[4-(2-cyclohexa-2,4-dien-1-ylethyl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-dien-1-yl]cyclohex-2-en-1-imine (CID 123779470) is N-[4-[4-(2-cyclohexa-2,4-dien-1-ylethyl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-dien-1-yl]cyclohex-2-en-1-imine.
What is the SMILES notation for N-[4-[4-(2-cyclohexa-2,4-dien-1-ylethyl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-dien-1-yl]cyclohex-2-en-1-imine?
The canonical SMILES for N-[4-[4-(2-cyclohexa-2,4-dien-1-ylethyl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-dien-1-yl]cyclohex-2-en-1-imine is C1=CCC(CCC2C=CC(C3=CC=C(/N=C4\C=CCCC4)CC3)=CC2)C=C1.
What is the InChIKey of N-[4-[4-(2-cyclohexa-2,4-dien-1-ylethyl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-dien-1-yl]cyclohex-2-en-1-imine?
The InChIKey is VXKBTGLJKNFKFT-IMVLJIQESA-N. The full InChI is InChI=1S/C26H31N/c1-3-7-21(8-4-1)11-12-22-13-15-23(16-14-22)24-17-19-26(20-18-24)27-25-9-5-2-6-10-25/h1,3-5,7,9,13,15-17,19,21-22H,2,6,8,10-12,14,18,20H2/b27-25+.
What are the key properties of N-[4-[4-(2-cyclohexa-2,4-dien-1-ylethyl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-dien-1-yl]cyclohex-2-en-1-imine?
N-[4-[4-(2-cyclohexa-2,4-dien-1-ylethyl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-dien-1-yl]cyclohex-2-en-1-imine has a molecular weight of 357.54 g/mol, XLogP of 7.19, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2-cyclohexa-2,4-dien-1-ylethyl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-dien-1-yl]cyclohex-2-en-1-imine is sourced from PubChem (CID 123779470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).