(E)-3-cyclohexa-1,5-dien-1-yl-3-[4-[1-[4-[(2Z)-hepta-2,6-dienyl]phenyl]cyclohexyl]phenyl]-N-methyl-1-phenylprop-2-en-1-imine;ethane

C43H51N — CID 145073450

IUPAC(E)-3-cyclohexa-1,5-dien-1-yl-3-[4-[1-[4-[(2Z)-hepta-2,6-dienyl]phenyl]cyclohexyl]phenyl]-N-methyl-1-phenylprop-2-en-1-imine;ethane
SMILESC=CCC/C=C\Cc1ccc(C2(c3ccc(/C(=C/C(=N/C)c4ccccc4)C4=CCCC=C4)cc3)CCCCC2)cc1.CC
InChIInChI=1S/C41H45N.C2H6/c1-3-4-5-6-10-17-33-22-26-37(27-23-33)41(30-15-9-16-31-41)38-28-24-35(25-29-38)39(34-18-11-7-12-19-34)32-40(42-2)36-20-13-8-14-21-36;1-2/h3,6,8,10-11,13-14,18-29,32H,1,4-5,7,9,12,15-17,30-31H2,2H3;1-2H3/b10-6-,39-32+,42-40-;
InChIKeyZTUGSQIKAOXQFH-XDJBCRGLSA-N
MW581.89 g/mol
LogP11.81
Rot. Bonds11

About (E)-3-cyclohexa-1,5-dien-1-yl-3-[4-[1-[4-[(2Z)-hepta-2,6-dienyl]phenyl]cyclohexyl]phenyl]-N-methyl-1-phenylprop-2-en-1-imine;ethane

(E)-3-cyclohexa-1,5-dien-1-yl-3-[4-[1-[4-[(2Z)-hepta-2,6-dienyl]phenyl]cyclohexyl]phenyl]-N-methyl-1-phenylprop-2-en-1-imine;ethane (PubChem CID 145073450) has the molecular formula C43H51N and a molecular weight of 581.89 g/mol. Its IUPAC name is (E)-3-cyclohexa-1,5-dien-1-yl-3-[4-[1-[4-[(2Z)-hepta-2,6-dienyl]phenyl]cyclohexyl]phenyl]-N-methyl-1-phenylprop-2-en-1-imine;ethane.

Molecular Properties

Compound Name(E)-3-cyclohexa-1,5-dien-1-yl-3-[4-[1-[4-[(2Z)-hepta-2,6-dienyl]phenyl]cyclohexyl]phenyl]-N-methyl-1-phenylprop-2-en-1-imine;ethane
PubChem CID145073450
Molecular FormulaC43H51N
Molecular Weight581.89 g/mol
Exact Mass581.40
IUPAC Name(E)-3-cyclohexa-1,5-dien-1-yl-3-[4-[1-[4-[(2Z)-hepta-2,6-dienyl]phenyl]cyclohexyl]phenyl]-N-methyl-1-phenylprop-2-en-1-imine;ethane
SMILESC=CCC/C=C\Cc1ccc(C2(c3ccc(/C(=C/C(=N/C)c4ccccc4)C4=CCCC=C4)cc3)CCCCC2)cc1.CC
InChIInChI=1S/C41H45N.C2H6/c1-3-4-5-6-10-17-33-22-26-37(27-23-33)41(30-15-9-16-31-41)38-28-24-35(25-29-38)39(34-18-11-7-12-19-34)32-40(42-2)36-20-13-8-14-21-36;1-2/h3,6,8,10-11,13-14,18-29,32H,1,4-5,7,9,12,15-17,30-31H2,2H3;1-2H3/b10-6-,39-32+,42-40-;
InChIKeyZTUGSQIKAOXQFH-XDJBCRGLSA-N
XLogP11.81
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.89
LogP ≤ 511.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-cyclohexa-1,5-dien-1-yl-3-[4-[1-[4-[(2Z)-hepta-2,6-dienyl]phenyl]cyclohexyl]phenyl]-N-methyl-1-phenylprop-2-en-1-imine;ethane?
The IUPAC name of (E)-3-cyclohexa-1,5-dien-1-yl-3-[4-[1-[4-[(2Z)-hepta-2,6-dienyl]phenyl]cyclohexyl]phenyl]-N-methyl-1-phenylprop-2-en-1-imine;ethane (CID 145073450) is (E)-3-cyclohexa-1,5-dien-1-yl-3-[4-[1-[4-[(2Z)-hepta-2,6-dienyl]phenyl]cyclohexyl]phenyl]-N-methyl-1-phenylprop-2-en-1-imine;ethane.
What is the SMILES notation for (E)-3-cyclohexa-1,5-dien-1-yl-3-[4-[1-[4-[(2Z)-hepta-2,6-dienyl]phenyl]cyclohexyl]phenyl]-N-methyl-1-phenylprop-2-en-1-imine;ethane?
The canonical SMILES for (E)-3-cyclohexa-1,5-dien-1-yl-3-[4-[1-[4-[(2Z)-hepta-2,6-dienyl]phenyl]cyclohexyl]phenyl]-N-methyl-1-phenylprop-2-en-1-imine;ethane is C=CCC/C=C\Cc1ccc(C2(c3ccc(/C(=C/C(=N/C)c4ccccc4)C4=CCCC=C4)cc3)CCCCC2)cc1.CC.
What is the InChIKey of (E)-3-cyclohexa-1,5-dien-1-yl-3-[4-[1-[4-[(2Z)-hepta-2,6-dienyl]phenyl]cyclohexyl]phenyl]-N-methyl-1-phenylprop-2-en-1-imine;ethane?
The InChIKey is ZTUGSQIKAOXQFH-XDJBCRGLSA-N. The full InChI is InChI=1S/C41H45N.C2H6/c1-3-4-5-6-10-17-33-22-26-37(27-23-33)41(30-15-9-16-31-41)38-28-24-35(25-29-38)39(34-18-11-7-12-19-34)32-40(42-2)36-20-13-8-14-21-36;1-2/h3,6,8,10-11,13-14,18-29,32H,1,4-5,7,9,12,15-17,30-31H2,2H3;1-2H3/b10-6-,39-32+,42-40-;.
What are the key properties of (E)-3-cyclohexa-1,5-dien-1-yl-3-[4-[1-[4-[(2Z)-hepta-2,6-dienyl]phenyl]cyclohexyl]phenyl]-N-methyl-1-phenylprop-2-en-1-imine;ethane?
(E)-3-cyclohexa-1,5-dien-1-yl-3-[4-[1-[4-[(2Z)-hepta-2,6-dienyl]phenyl]cyclohexyl]phenyl]-N-methyl-1-phenylprop-2-en-1-imine;ethane has a molecular weight of 581.89 g/mol, XLogP of 11.81, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-cyclohexa-1,5-dien-1-yl-3-[4-[1-[4-[(2Z)-hepta-2,6-dienyl]phenyl]cyclohexyl]phenyl]-N-methyl-1-phenylprop-2-en-1-imine;ethane is sourced from PubChem (CID 145073450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).