N-[(2Z,4Z)-3-[3-(3-cyclohexa-1,5-dien-1-ylphenyl)phenyl]-2-ethenylhexa-2,4-dienyl]-1-[2-[3-(3-cyclohexa-1,5-dien-1-ylphenyl)phenyl]phenyl]ethanimine;prop-1-en-2-ylbenzene

C61H57N — CID 145218159

IUPACN-[(2Z,4Z)-3-[3-(3-cyclohexa-1,5-dien-1-ylphenyl)phenyl]-2-ethenylhexa-2,4-dienyl]-1-[2-[3-(3-cyclohexa-1,5-dien-1-ylphenyl)phenyl]phenyl]ethanimine;prop-1-en-2-ylbenzene
SMILESC=C(C)c1ccccc1.C=C/C(C/N=C(\C)c1ccccc1-c1cccc(-c2cccc(C3=CCCC=C3)c2)c1)=C(\C=C/C)c1cccc(-c2cccc(C3=CCCC=C3)c2)c1
InChIInChI=1S/C52H47N.C9H10/c1-4-18-51(48-29-16-27-46(35-48)44-25-14-23-42(33-44)40-19-8-6-9-20-40)39(5-2)37-53-38(3)50-31-12-13-32-52(50)49-30-17-28-47(36-49)45-26-15-24-43(34-45)41-21-10-7-11-22-41;1-8(2)9-6-4-3-5-7-9/h4-5,8,10,12-36H,2,6-7,9,11,37H2,1,3H3;3-7H,1H2,2H3/b18-4-,51-39-,53-38+;
InChIKeyHWAVIONGHBNJCB-PVINJKETSA-N
MW804.13 g/mol
LogP16.90
Rot. Bonds12

About N-[(2Z,4Z)-3-[3-(3-cyclohexa-1,5-dien-1-ylphenyl)phenyl]-2-ethenylhexa-2,4-dienyl]-1-[2-[3-(3-cyclohexa-1,5-dien-1-ylphenyl)phenyl]phenyl]ethanimine;prop-1-en-2-ylbenzene

N-[(2Z,4Z)-3-[3-(3-cyclohexa-1,5-dien-1-ylphenyl)phenyl]-2-ethenylhexa-2,4-dienyl]-1-[2-[3-(3-cyclohexa-1,5-dien-1-ylphenyl)phenyl]phenyl]ethanimine;prop-1-en-2-ylbenzene (PubChem CID 145218159) has the molecular formula C61H57N and a molecular weight of 804.13 g/mol. Its IUPAC name is N-[(2Z,4Z)-3-[3-(3-cyclohexa-1,5-dien-1-ylphenyl)phenyl]-2-ethenylhexa-2,4-dienyl]-1-[2-[3-(3-cyclohexa-1,5-dien-1-ylphenyl)phenyl]phenyl]ethanimine;prop-1-en-2-ylbenzene.

Molecular Properties

Compound NameN-[(2Z,4Z)-3-[3-(3-cyclohexa-1,5-dien-1-ylphenyl)phenyl]-2-ethenylhexa-2,4-dienyl]-1-[2-[3-(3-cyclohexa-1,5-dien-1-ylphenyl)phenyl]phenyl]ethanimine;prop-1-en-2-ylbenzene
PubChem CID145218159
Molecular FormulaC61H57N
Molecular Weight804.13 g/mol
Exact Mass803.45
IUPAC NameN-[(2Z,4Z)-3-[3-(3-cyclohexa-1,5-dien-1-ylphenyl)phenyl]-2-ethenylhexa-2,4-dienyl]-1-[2-[3-(3-cyclohexa-1,5-dien-1-ylphenyl)phenyl]phenyl]ethanimine;prop-1-en-2-ylbenzene
SMILESC=C(C)c1ccccc1.C=C/C(C/N=C(\C)c1ccccc1-c1cccc(-c2cccc(C3=CCCC=C3)c2)c1)=C(\C=C/C)c1cccc(-c2cccc(C3=CCCC=C3)c2)c1
InChIInChI=1S/C52H47N.C9H10/c1-4-18-51(48-29-16-27-46(35-48)44-25-14-23-42(33-44)40-19-8-6-9-20-40)39(5-2)37-53-38(3)50-31-12-13-32-52(50)49-30-17-28-47(36-49)45-26-15-24-43(34-45)41-21-10-7-11-22-41;1-8(2)9-6-4-3-5-7-9/h4-5,8,10,12-36H,2,6-7,9,11,37H2,1,3H3;3-7H,1H2,2H3/b18-4-,51-39-,53-38+;
InChIKeyHWAVIONGHBNJCB-PVINJKETSA-N
XLogP16.90
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.13
LogP ≤ 516.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[(2Z,4Z)-3-[3-(3-cyclohexa-1,5-dien-1-ylphenyl)phenyl]-2-ethenylhexa-2,4-dienyl]-1-[2-[3-(3-cyclohexa-1,5-dien-1-ylphenyl)phenyl]phenyl]ethanimine;prop-1-en-2-ylbenzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2Z,4Z)-3-[3-(3-cyclohexa-1,5-dien-1-ylphenyl)phenyl]-2-ethenylhexa-2,4-dienyl]-1-[2-[3-(3-cyclohexa-1,5-dien-1-ylphenyl)phenyl]phenyl]ethanimine;prop-1-en-2-ylbenzene?
The IUPAC name of N-[(2Z,4Z)-3-[3-(3-cyclohexa-1,5-dien-1-ylphenyl)phenyl]-2-ethenylhexa-2,4-dienyl]-1-[2-[3-(3-cyclohexa-1,5-dien-1-ylphenyl)phenyl]phenyl]ethanimine;prop-1-en-2-ylbenzene (CID 145218159) is N-[(2Z,4Z)-3-[3-(3-cyclohexa-1,5-dien-1-ylphenyl)phenyl]-2-ethenylhexa-2,4-dienyl]-1-[2-[3-(3-cyclohexa-1,5-dien-1-ylphenyl)phenyl]phenyl]ethanimine;prop-1-en-2-ylbenzene.
What is the SMILES notation for N-[(2Z,4Z)-3-[3-(3-cyclohexa-1,5-dien-1-ylphenyl)phenyl]-2-ethenylhexa-2,4-dienyl]-1-[2-[3-(3-cyclohexa-1,5-dien-1-ylphenyl)phenyl]phenyl]ethanimine;prop-1-en-2-ylbenzene?
The canonical SMILES for N-[(2Z,4Z)-3-[3-(3-cyclohexa-1,5-dien-1-ylphenyl)phenyl]-2-ethenylhexa-2,4-dienyl]-1-[2-[3-(3-cyclohexa-1,5-dien-1-ylphenyl)phenyl]phenyl]ethanimine;prop-1-en-2-ylbenzene is C=C(C)c1ccccc1.C=C/C(C/N=C(\C)c1ccccc1-c1cccc(-c2cccc(C3=CCCC=C3)c2)c1)=C(\C=C/C)c1cccc(-c2cccc(C3=CCCC=C3)c2)c1.
What is the InChIKey of N-[(2Z,4Z)-3-[3-(3-cyclohexa-1,5-dien-1-ylphenyl)phenyl]-2-ethenylhexa-2,4-dienyl]-1-[2-[3-(3-cyclohexa-1,5-dien-1-ylphenyl)phenyl]phenyl]ethanimine;prop-1-en-2-ylbenzene?
The InChIKey is HWAVIONGHBNJCB-PVINJKETSA-N. The full InChI is InChI=1S/C52H47N.C9H10/c1-4-18-51(48-29-16-27-46(35-48)44-25-14-23-42(33-44)40-19-8-6-9-20-40)39(5-2)37-53-38(3)50-31-12-13-32-52(50)49-30-17-28-47(36-49)45-26-15-24-43(34-45)41-21-10-7-11-22-41;1-8(2)9-6-4-3-5-7-9/h4-5,8,10,12-36H,2,6-7,9,11,37H2,1,3H3;3-7H,1H2,2H3/b18-4-,51-39-,53-38+;.
What are the key properties of N-[(2Z,4Z)-3-[3-(3-cyclohexa-1,5-dien-1-ylphenyl)phenyl]-2-ethenylhexa-2,4-dienyl]-1-[2-[3-(3-cyclohexa-1,5-dien-1-ylphenyl)phenyl]phenyl]ethanimine;prop-1-en-2-ylbenzene?
N-[(2Z,4Z)-3-[3-(3-cyclohexa-1,5-dien-1-ylphenyl)phenyl]-2-ethenylhexa-2,4-dienyl]-1-[2-[3-(3-cyclohexa-1,5-dien-1-ylphenyl)phenyl]phenyl]ethanimine;prop-1-en-2-ylbenzene has a molecular weight of 804.13 g/mol, XLogP of 16.90, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2Z,4Z)-3-[3-(3-cyclohexa-1,5-dien-1-ylphenyl)phenyl]-2-ethenylhexa-2,4-dienyl]-1-[2-[3-(3-cyclohexa-1,5-dien-1-ylphenyl)phenyl]phenyl]ethanimine;prop-1-en-2-ylbenzene is sourced from PubChem (CID 145218159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).