3-[(1E,3E)-4-(3-methylphenyl)buta-1,3-dienyl]-N-[4-[4-(N-[3-[(1E,3E)-4-(3-methylphenyl)buta-1,3-dienyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline

C58H48N2 — CID 88529944

IUPAC3-[(1E,3E)-4-(3-methylphenyl)buta-1,3-dienyl]-N-[4-[4-(N-[3-[(1E,3E)-4-(3-methylphenyl)buta-1,3-dienyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline
SMILESCc1cccc(/C=C/C=C/c2cccc(N(c3ccccc3)c3ccc(-c4ccc(N(c5ccccc5)c5cccc(/C=C/C=C/c6cccc(C)c6)c5)cc4)cc3)c2)c1
InChIInChI=1S/C58H48N2/c1-45-17-13-23-47(41-45)19-9-11-21-49-25-15-31-57(43-49)59(53-27-5-3-6-28-53)55-37-33-51(34-38-55)52-35-39-56(40-36-52)60(54-29-7-4-8-30-54)58-32-16-26-50(44-58)22-12-10-20-48-24-14-18-46(2)42-48/h3-44H,1-2H3/b19-9+,20-10+,21-11+,22-12+
InChIKeyFLSUOXHJNBWRHF-VLMYNYHDSA-N
MW773.04 g/mol
LogP16.36
Rot. Bonds13

About 3-[(1E,3E)-4-(3-methylphenyl)buta-1,3-dienyl]-N-[4-[4-(N-[3-[(1E,3E)-4-(3-methylphenyl)buta-1,3-dienyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline

3-[(1E,3E)-4-(3-methylphenyl)buta-1,3-dienyl]-N-[4-[4-(N-[3-[(1E,3E)-4-(3-methylphenyl)buta-1,3-dienyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline (PubChem CID 88529944) has the molecular formula C58H48N2 and a molecular weight of 773.04 g/mol. Its IUPAC name is 3-[(1E,3E)-4-(3-methylphenyl)buta-1,3-dienyl]-N-[4-[4-(N-[3-[(1E,3E)-4-(3-methylphenyl)buta-1,3-dienyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline.

Molecular Properties

Compound Name3-[(1E,3E)-4-(3-methylphenyl)buta-1,3-dienyl]-N-[4-[4-(N-[3-[(1E,3E)-4-(3-methylphenyl)buta-1,3-dienyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline
PubChem CID88529944
Molecular FormulaC58H48N2
Molecular Weight773.04 g/mol
Exact Mass772.38
IUPAC Name3-[(1E,3E)-4-(3-methylphenyl)buta-1,3-dienyl]-N-[4-[4-(N-[3-[(1E,3E)-4-(3-methylphenyl)buta-1,3-dienyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline
SMILESCc1cccc(/C=C/C=C/c2cccc(N(c3ccccc3)c3ccc(-c4ccc(N(c5ccccc5)c5cccc(/C=C/C=C/c6cccc(C)c6)c5)cc4)cc3)c2)c1
InChIInChI=1S/C58H48N2/c1-45-17-13-23-47(41-45)19-9-11-21-49-25-15-31-57(43-49)59(53-27-5-3-6-28-53)55-37-33-51(34-38-55)52-35-39-56(40-36-52)60(54-29-7-4-8-30-54)58-32-16-26-50(44-58)22-12-10-20-48-24-14-18-46(2)42-48/h3-44H,1-2H3/b19-9+,20-10+,21-11+,22-12+
InChIKeyFLSUOXHJNBWRHF-VLMYNYHDSA-N
XLogP16.36
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.04
LogP ≤ 516.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(1E,3E)-penta-1,3-dienyl]-N-[4-[4-(N-[3-[(1E,3E)-penta-1,3-dienyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline
CID 89086640
3-[2-(4-methylphenyl)ethenyl]-N-[4-[4-(N-[4-[2-(4-methylphenyl)ethenyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline
CID 59987783
3-methyl-N-(3-methylphenyl)-N-[4-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]phenyl]aniline
CID 90810762
3-methyl-N-(3-methylphenyl)-N-[4-[(E)-2-[4-[4-(N-phenylanilino)phenyl]phenyl]ethenyl]phenyl]aniline
CID 89068114
3-methyl-N-[4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]phenyl]-N-[4-[4-(N-[4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl]phenyl]aniline
CID 58711214
3-methyl-N-[4-[4-[N-(3-methylphenyl)-4-[4-[N-(3-methylphenyl)-4-[4-(N-(3-methylphenyl)anilino)phenyl]anilino]phenyl]anilino]phenyl]phenyl]-N-phenylaniline
CID 100923468
3-methyl-N-(4-methylphenyl)-N-[4-[4-[(E)-2-[4-[4-(N-phenylanilino)phenyl]phenyl]ethenyl]phenyl]phenyl]aniline
CID 89068068
3-methyl-N-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]-N-(4-phenylphenyl)aniline
CID 91343059
3-methyl-N-[4-(4-methylphenyl)phenyl]-N-phenylaniline
CID 21349180
3-[(E)-4-(3-methylphenyl)but-1-enyl]-N-[4-(4-methylphenyl)phenyl]-N-phenylaniline
CID 139397522
methanethiol;3-methyl-N-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]-N-phenylaniline
CID 144536774
methane;3-methyl-N-[4-[4-(N-(4-methylphenyl)anilino)phenyl]phenyl]-N-phenylaniline
CID 158674972

Frequently Asked Questions

What is the IUPAC name of 3-[(1E,3E)-4-(3-methylphenyl)buta-1,3-dienyl]-N-[4-[4-(N-[3-[(1E,3E)-4-(3-methylphenyl)buta-1,3-dienyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline?
The IUPAC name of 3-[(1E,3E)-4-(3-methylphenyl)buta-1,3-dienyl]-N-[4-[4-(N-[3-[(1E,3E)-4-(3-methylphenyl)buta-1,3-dienyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline (CID 88529944) is 3-[(1E,3E)-4-(3-methylphenyl)buta-1,3-dienyl]-N-[4-[4-(N-[3-[(1E,3E)-4-(3-methylphenyl)buta-1,3-dienyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline.
What is the SMILES notation for 3-[(1E,3E)-4-(3-methylphenyl)buta-1,3-dienyl]-N-[4-[4-(N-[3-[(1E,3E)-4-(3-methylphenyl)buta-1,3-dienyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline?
The canonical SMILES for 3-[(1E,3E)-4-(3-methylphenyl)buta-1,3-dienyl]-N-[4-[4-(N-[3-[(1E,3E)-4-(3-methylphenyl)buta-1,3-dienyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline is Cc1cccc(/C=C/C=C/c2cccc(N(c3ccccc3)c3ccc(-c4ccc(N(c5ccccc5)c5cccc(/C=C/C=C/c6cccc(C)c6)c5)cc4)cc3)c2)c1.
What is the InChIKey of 3-[(1E,3E)-4-(3-methylphenyl)buta-1,3-dienyl]-N-[4-[4-(N-[3-[(1E,3E)-4-(3-methylphenyl)buta-1,3-dienyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline?
The InChIKey is FLSUOXHJNBWRHF-VLMYNYHDSA-N. The full InChI is InChI=1S/C58H48N2/c1-45-17-13-23-47(41-45)19-9-11-21-49-25-15-31-57(43-49)59(53-27-5-3-6-28-53)55-37-33-51(34-38-55)52-35-39-56(40-36-52)60(54-29-7-4-8-30-54)58-32-16-26-50(44-58)22-12-10-20-48-24-14-18-46(2)42-48/h3-44H,1-2H3/b19-9+,20-10+,21-11+,22-12+.
What are the key properties of 3-[(1E,3E)-4-(3-methylphenyl)buta-1,3-dienyl]-N-[4-[4-(N-[3-[(1E,3E)-4-(3-methylphenyl)buta-1,3-dienyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline?
3-[(1E,3E)-4-(3-methylphenyl)buta-1,3-dienyl]-N-[4-[4-(N-[3-[(1E,3E)-4-(3-methylphenyl)buta-1,3-dienyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline has a molecular weight of 773.04 g/mol, XLogP of 16.36, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1E,3E)-4-(3-methylphenyl)buta-1,3-dienyl]-N-[4-[4-(N-[3-[(1E,3E)-4-(3-methylphenyl)buta-1,3-dienyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline is sourced from PubChem (CID 88529944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).