N-[4-[4-[(2E,4Z)-6-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]phenyl]-5-methylhepta-2,4-dien-2-yl]phenyl]cyclohexa-1,3-dien-1-yl]-N-[(3Z,5E)-5-phenylhepta-1,3,5-trien-2-yl]aniline

C52H55N — CID 170225803

IUPACN-[4-[4-[(2E,4Z)-6-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]phenyl]-5-methylhepta-2,4-dien-2-yl]phenyl]cyclohexa-1,3-dien-1-yl]-N-[(3Z,5E)-5-phenylhepta-1,3,5-trien-2-yl]aniline
SMILESC=C(/C=C\C(=C/C)c1ccccc1)N(C1=CC=C(c2ccc(/C(C)=C/C=C(/C)C(C)c3ccc(C(/C=C\CC)=C/C)cc3)cc2)CC1)c1ccccc1
InChIInChI=1S/C52H55N/c1-8-11-18-43(9-2)48-33-29-46(30-34-48)42(7)39(4)23-24-40(5)45-27-31-49(32-28-45)50-35-37-52(38-36-50)53(51-21-16-13-17-22-51)41(6)25-26-44(10-3)47-19-14-12-15-20-47/h9-35,37,42H,6,8,36,38H2,1-5,7H3/b18-11-,26-25-,39-23-,40-24+,43-9+,44-10+
InChIKeyYLUOTRNYIAAKRO-FGQHTPAQSA-N
MW694.02 g/mol
LogP14.95
Rot. Bonds14

About N-[4-[4-[(2E,4Z)-6-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]phenyl]-5-methylhepta-2,4-dien-2-yl]phenyl]cyclohexa-1,3-dien-1-yl]-N-[(3Z,5E)-5-phenylhepta-1,3,5-trien-2-yl]aniline

N-[4-[4-[(2E,4Z)-6-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]phenyl]-5-methylhepta-2,4-dien-2-yl]phenyl]cyclohexa-1,3-dien-1-yl]-N-[(3Z,5E)-5-phenylhepta-1,3,5-trien-2-yl]aniline (PubChem CID 170225803) has the molecular formula C52H55N and a molecular weight of 694.02 g/mol. Its IUPAC name is N-[4-[4-[(2E,4Z)-6-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]phenyl]-5-methylhepta-2,4-dien-2-yl]phenyl]cyclohexa-1,3-dien-1-yl]-N-[(3Z,5E)-5-phenylhepta-1,3,5-trien-2-yl]aniline.

Molecular Properties

Compound NameN-[4-[4-[(2E,4Z)-6-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]phenyl]-5-methylhepta-2,4-dien-2-yl]phenyl]cyclohexa-1,3-dien-1-yl]-N-[(3Z,5E)-5-phenylhepta-1,3,5-trien-2-yl]aniline
PubChem CID170225803
Molecular FormulaC52H55N
Molecular Weight694.02 g/mol
Exact Mass693.43
IUPAC NameN-[4-[4-[(2E,4Z)-6-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]phenyl]-5-methylhepta-2,4-dien-2-yl]phenyl]cyclohexa-1,3-dien-1-yl]-N-[(3Z,5E)-5-phenylhepta-1,3,5-trien-2-yl]aniline
SMILESC=C(/C=C\C(=C/C)c1ccccc1)N(C1=CC=C(c2ccc(/C(C)=C/C=C(/C)C(C)c3ccc(C(/C=C\CC)=C/C)cc3)cc2)CC1)c1ccccc1
InChIInChI=1S/C52H55N/c1-8-11-18-43(9-2)48-33-29-46(30-34-48)42(7)39(4)23-24-40(5)45-27-31-49(32-28-45)50-35-37-52(38-36-50)53(51-21-16-13-17-22-51)41(6)25-26-44(10-3)47-19-14-12-15-20-47/h9-35,37,42H,6,8,36,38H2,1-5,7H3/b18-11-,26-25-,39-23-,40-24+,43-9+,44-10+
InChIKeyYLUOTRNYIAAKRO-FGQHTPAQSA-N
XLogP14.95
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.02
LogP ≤ 514.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[4-[4-[(2E,4Z)-6-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]phenyl]-5-methylhepta-2,4-dien-2-yl]phenyl]cyclohexa-1,3-dien-1-yl]-N-[(3Z,5E)-5-phenylhepta-1,3,5-trien-2-yl]aniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(2E,4Z)-6-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]phenyl]-5-methylhepta-2,4-dien-2-yl]phenyl]cyclohexa-1,3-dien-1-yl]-N-[(3Z,5E)-5-phenylhepta-1,3,5-trien-2-yl]aniline?
The IUPAC name of N-[4-[4-[(2E,4Z)-6-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]phenyl]-5-methylhepta-2,4-dien-2-yl]phenyl]cyclohexa-1,3-dien-1-yl]-N-[(3Z,5E)-5-phenylhepta-1,3,5-trien-2-yl]aniline (CID 170225803) is N-[4-[4-[(2E,4Z)-6-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]phenyl]-5-methylhepta-2,4-dien-2-yl]phenyl]cyclohexa-1,3-dien-1-yl]-N-[(3Z,5E)-5-phenylhepta-1,3,5-trien-2-yl]aniline.
What is the SMILES notation for N-[4-[4-[(2E,4Z)-6-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]phenyl]-5-methylhepta-2,4-dien-2-yl]phenyl]cyclohexa-1,3-dien-1-yl]-N-[(3Z,5E)-5-phenylhepta-1,3,5-trien-2-yl]aniline?
The canonical SMILES for N-[4-[4-[(2E,4Z)-6-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]phenyl]-5-methylhepta-2,4-dien-2-yl]phenyl]cyclohexa-1,3-dien-1-yl]-N-[(3Z,5E)-5-phenylhepta-1,3,5-trien-2-yl]aniline is C=C(/C=C\C(=C/C)c1ccccc1)N(C1=CC=C(c2ccc(/C(C)=C/C=C(/C)C(C)c3ccc(C(/C=C\CC)=C/C)cc3)cc2)CC1)c1ccccc1.
What is the InChIKey of N-[4-[4-[(2E,4Z)-6-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]phenyl]-5-methylhepta-2,4-dien-2-yl]phenyl]cyclohexa-1,3-dien-1-yl]-N-[(3Z,5E)-5-phenylhepta-1,3,5-trien-2-yl]aniline?
The InChIKey is YLUOTRNYIAAKRO-FGQHTPAQSA-N. The full InChI is InChI=1S/C52H55N/c1-8-11-18-43(9-2)48-33-29-46(30-34-48)42(7)39(4)23-24-40(5)45-27-31-49(32-28-45)50-35-37-52(38-36-50)53(51-21-16-13-17-22-51)41(6)25-26-44(10-3)47-19-14-12-15-20-47/h9-35,37,42H,6,8,36,38H2,1-5,7H3/b18-11-,26-25-,39-23-,40-24+,43-9+,44-10+.
What are the key properties of N-[4-[4-[(2E,4Z)-6-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]phenyl]-5-methylhepta-2,4-dien-2-yl]phenyl]cyclohexa-1,3-dien-1-yl]-N-[(3Z,5E)-5-phenylhepta-1,3,5-trien-2-yl]aniline?
N-[4-[4-[(2E,4Z)-6-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]phenyl]-5-methylhepta-2,4-dien-2-yl]phenyl]cyclohexa-1,3-dien-1-yl]-N-[(3Z,5E)-5-phenylhepta-1,3,5-trien-2-yl]aniline has a molecular weight of 694.02 g/mol, XLogP of 14.95, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(2E,4Z)-6-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]phenyl]-5-methylhepta-2,4-dien-2-yl]phenyl]cyclohexa-1,3-dien-1-yl]-N-[(3Z,5E)-5-phenylhepta-1,3,5-trien-2-yl]aniline is sourced from PubChem (CID 170225803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).