N-[(E)-but-2-en-2-yl]-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[4-[4-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]-[(3E)-hexa-1,3,5-trien-3-yl]amino]phenyl]phenyl]aniline

C42H44N2 — CID 143515977

IUPACN-[(E)-but-2-en-2-yl]-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[4-[4-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]-[(3E)-hexa-1,3,5-trien-3-yl]amino]phenyl]phenyl]aniline
SMILESC=C/C=C(\C=C)N(C(/C=C\C)=C/C=C)c1ccc(-c2ccc(-c3ccc(N(/C(C)=C/C)C(/C=C\C)=C/C=C)cc3)cc2)cc1
InChIInChI=1S/C42H44N2/c1-9-16-38(15-7)44(40(19-12-4)20-13-5)42-31-27-37(28-32-42)35-23-21-34(22-24-35)36-25-29-41(30-26-36)43(33(8)14-6)39(17-10-2)18-11-3/h9-32H,1-2,4,7H2,3,5-6,8H3/b18-11-,20-13-,33-14+,38-16+,39-17+,40-19+
InChIKeyZFZOJQTWBHNFOR-LKBYSTDDSA-N
MW576.83 g/mol
LogP12.10
Rot. Bonds14

About N-[(E)-but-2-en-2-yl]-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[4-[4-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]-[(3E)-hexa-1,3,5-trien-3-yl]amino]phenyl]phenyl]aniline

N-[(E)-but-2-en-2-yl]-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[4-[4-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]-[(3E)-hexa-1,3,5-trien-3-yl]amino]phenyl]phenyl]aniline (PubChem CID 143515977) has the molecular formula C42H44N2 and a molecular weight of 576.83 g/mol. Its IUPAC name is N-[(E)-but-2-en-2-yl]-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[4-[4-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]-[(3E)-hexa-1,3,5-trien-3-yl]amino]phenyl]phenyl]aniline.

Molecular Properties

Compound NameN-[(E)-but-2-en-2-yl]-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[4-[4-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]-[(3E)-hexa-1,3,5-trien-3-yl]amino]phenyl]phenyl]aniline
PubChem CID143515977
Molecular FormulaC42H44N2
Molecular Weight576.83 g/mol
Exact Mass576.35
IUPAC NameN-[(E)-but-2-en-2-yl]-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[4-[4-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]-[(3E)-hexa-1,3,5-trien-3-yl]amino]phenyl]phenyl]aniline
SMILESC=C/C=C(\C=C)N(C(/C=C\C)=C/C=C)c1ccc(-c2ccc(-c3ccc(N(/C(C)=C/C)C(/C=C\C)=C/C=C)cc3)cc2)cc1
InChIInChI=1S/C42H44N2/c1-9-16-38(15-7)44(40(19-12-4)20-13-5)42-31-27-37(28-32-42)35-23-21-34(22-24-35)36-25-29-41(30-26-36)43(33(8)14-6)39(17-10-2)18-11-3/h9-32H,1-2,4,7H2,3,5-6,8H3/b18-11-,20-13-,33-14+,38-16+,39-17+,40-19+
InChIKeyZFZOJQTWBHNFOR-LKBYSTDDSA-N
XLogP12.10
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.83
LogP ≤ 512.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(E)-but-2-en-2-yl]-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[4-[4-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]-[(3E)-hexa-1,3,5-trien-3-yl]amino]phenyl]phenyl]aniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-but-2-en-2-yl]-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[4-[4-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]-[(3E)-hexa-1,3,5-trien-3-yl]amino]phenyl]phenyl]aniline?
The IUPAC name of N-[(E)-but-2-en-2-yl]-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[4-[4-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]-[(3E)-hexa-1,3,5-trien-3-yl]amino]phenyl]phenyl]aniline (CID 143515977) is N-[(E)-but-2-en-2-yl]-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[4-[4-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]-[(3E)-hexa-1,3,5-trien-3-yl]amino]phenyl]phenyl]aniline.
What is the SMILES notation for N-[(E)-but-2-en-2-yl]-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[4-[4-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]-[(3E)-hexa-1,3,5-trien-3-yl]amino]phenyl]phenyl]aniline?
The canonical SMILES for N-[(E)-but-2-en-2-yl]-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[4-[4-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]-[(3E)-hexa-1,3,5-trien-3-yl]amino]phenyl]phenyl]aniline is C=C/C=C(\C=C)N(C(/C=C\C)=C/C=C)c1ccc(-c2ccc(-c3ccc(N(/C(C)=C/C)C(/C=C\C)=C/C=C)cc3)cc2)cc1.
What is the InChIKey of N-[(E)-but-2-en-2-yl]-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[4-[4-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]-[(3E)-hexa-1,3,5-trien-3-yl]amino]phenyl]phenyl]aniline?
The InChIKey is ZFZOJQTWBHNFOR-LKBYSTDDSA-N. The full InChI is InChI=1S/C42H44N2/c1-9-16-38(15-7)44(40(19-12-4)20-13-5)42-31-27-37(28-32-42)35-23-21-34(22-24-35)36-25-29-41(30-26-36)43(33(8)14-6)39(17-10-2)18-11-3/h9-32H,1-2,4,7H2,3,5-6,8H3/b18-11-,20-13-,33-14+,38-16+,39-17+,40-19+.
What are the key properties of N-[(E)-but-2-en-2-yl]-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[4-[4-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]-[(3E)-hexa-1,3,5-trien-3-yl]amino]phenyl]phenyl]aniline?
N-[(E)-but-2-en-2-yl]-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[4-[4-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]-[(3E)-hexa-1,3,5-trien-3-yl]amino]phenyl]phenyl]aniline has a molecular weight of 576.83 g/mol, XLogP of 12.10, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-but-2-en-2-yl]-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[4-[4-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]-[(3E)-hexa-1,3,5-trien-3-yl]amino]phenyl]phenyl]aniline is sourced from PubChem (CID 143515977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).