2-methyl-4-[3-methyl-4-(N-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]anilino)phenyl]-N-phenyl-N-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]aniline

C58H48N2 — CID 102298250

IUPAC2-methyl-4-[3-methyl-4-(N-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]anilino)phenyl]-N-phenyl-N-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]aniline
SMILESCc1cc(-c2ccc(N(c3ccccc3)c3ccc(/C=C/C=C/c4ccccc4)cc3)c(C)c2)ccc1N(c1ccccc1)c1ccc(/C=C/C=C/c2ccccc2)cc1
InChIInChI=1S/C58H48N2/c1-45-43-51(35-41-57(45)59(53-27-11-5-12-28-53)55-37-31-49(32-38-55)25-17-15-23-47-19-7-3-8-20-47)52-36-42-58(46(2)44-52)60(54-29-13-6-14-30-54)56-39-33-50(34-40-56)26-18-16-24-48-21-9-4-10-22-48/h3-44H,1-2H3/b23-15+,24-16+,25-17+,26-18+
InChIKeyCSMZHOXXMMXLIS-BDVUCFRDSA-N
MW773.04 g/mol
LogP16.36
Rot. Bonds13

About 2-methyl-4-[3-methyl-4-(N-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]anilino)phenyl]-N-phenyl-N-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]aniline

2-methyl-4-[3-methyl-4-(N-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]anilino)phenyl]-N-phenyl-N-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]aniline (PubChem CID 102298250) has the molecular formula C58H48N2 and a molecular weight of 773.04 g/mol. Its IUPAC name is 2-methyl-4-[3-methyl-4-(N-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]anilino)phenyl]-N-phenyl-N-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]aniline.

Molecular Properties

Compound Name2-methyl-4-[3-methyl-4-(N-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]anilino)phenyl]-N-phenyl-N-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]aniline
PubChem CID102298250
Molecular FormulaC58H48N2
Molecular Weight773.04 g/mol
Exact Mass772.38
IUPAC Name2-methyl-4-[3-methyl-4-(N-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]anilino)phenyl]-N-phenyl-N-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]aniline
SMILESCc1cc(-c2ccc(N(c3ccccc3)c3ccc(/C=C/C=C/c4ccccc4)cc3)c(C)c2)ccc1N(c1ccccc1)c1ccc(/C=C/C=C/c2ccccc2)cc1
InChIInChI=1S/C58H48N2/c1-45-43-51(35-41-57(45)59(53-27-11-5-12-28-53)55-37-31-49(32-38-55)25-17-15-23-47-19-7-3-8-20-47)52-36-42-58(46(2)44-52)60(54-29-13-6-14-30-54)56-39-33-50(34-40-56)26-18-16-24-48-21-9-4-10-22-48/h3-44H,1-2H3/b23-15+,24-16+,25-17+,26-18+
InChIKeyCSMZHOXXMMXLIS-BDVUCFRDSA-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

2-methyl-4-phenyl-N,N-bis(4-phenylphenyl)aniline
CID 90277832
2-methyl-4-[3-methyl-4-(4-methyl-N-(4-phenylphenyl)anilino)phenyl]-N,N-bis(4-methylphenyl)aniline
CID 71277286
N-[2-methyl-4-(4-phenylbuta-1,3-dienyl)phenyl]-2-[4-(N-[2-methyl-4-(4-phenylbuta-1,3-dienyl)phenyl]anilino)phenyl]-N-phenyl-1-benzofuran-5-amine
CID 123311606
2,5-dimethyl-N-[4-[(1E)-8-phenylocta-1,3,5,7-tetraenyl]phenyl]-N-[4-(8-phenylocta-1,3,5,7-tetraenyl)phenyl]aniline
CID 123769354
N,N-bis[4-[(E,3E)-3-(diphenylhydrazinylidene)prop-1-enyl]phenyl]-2,4-dimethylaniline
CID 118601843
4-methyl-N-[4-[(E)-2-[4-[(E)-2-[4-(4-methyl-N-[4-[(1Z,3Z)-4-phenylbuta-1,3-dienyl]phenyl]anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-[4-[(1Z,3Z)-4-phenylbuta-1,3-dienyl]phenyl]aniline
CID 118284207
N,2-dimethyl-4-[3-methyl-4-(N-(4-methylphenyl)anilino)phenyl]-N-phenylaniline
CID 58038455
N,N-diphenyl-4-[4-[2-[4-[4-(N-phenylanilino)phenyl]phenyl]ethenyl]phenyl]aniline;N,N-diphenyl-4-[4-[2-(4-phenylphenyl)ethenyl]phenyl]aniline;4-methyl-N-(4-methylphenyl)-N-[4-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]buta-1,3-dienyl]phenyl]aniline;4-methyl-N-(4-methylphenyl)-N-[4-[4-(2-phenylethenyl)phenyl]phenyl]aniline
CID 160612024
2-N,7-N-bis(2-methyl-4-phenylphenyl)-2-N,7-N-diphenylpyrene-2,7-diamine
CID 129062954
2-methyl-N-[4-[(E)-2-[4-(2-methyl-N-(2-methylphenyl)anilino)phenyl]ethenyl]phenyl]-N-phenylaniline
CID 89074819
1-N,3-N-bis(4-methylphenyl)-4-[(1E,3E)-4-phenylbuta-1,3-dienyl]-1-N,3-N-bis[4-[(E)-2-phenylethenyl]phenyl]benzene-1,3-diamine
CID 121368155
4-[(1E,3E)-4-phenylbuta-1,3-dienyl]-N-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]-N-[4-[(E)-2-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]ethenyl]phenyl]aniline;4-[(E)-2-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]ethenyl]-N,N-bis[4-[(E)-2-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]ethenyl]phenyl]aniline
CID 159424729

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[3-methyl-4-(N-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]anilino)phenyl]-N-phenyl-N-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]aniline?
The IUPAC name of 2-methyl-4-[3-methyl-4-(N-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]anilino)phenyl]-N-phenyl-N-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]aniline (CID 102298250) is 2-methyl-4-[3-methyl-4-(N-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]anilino)phenyl]-N-phenyl-N-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]aniline.
What is the SMILES notation for 2-methyl-4-[3-methyl-4-(N-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]anilino)phenyl]-N-phenyl-N-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]aniline?
The canonical SMILES for 2-methyl-4-[3-methyl-4-(N-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]anilino)phenyl]-N-phenyl-N-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]aniline is Cc1cc(-c2ccc(N(c3ccccc3)c3ccc(/C=C/C=C/c4ccccc4)cc3)c(C)c2)ccc1N(c1ccccc1)c1ccc(/C=C/C=C/c2ccccc2)cc1.
What is the InChIKey of 2-methyl-4-[3-methyl-4-(N-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]anilino)phenyl]-N-phenyl-N-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]aniline?
The InChIKey is CSMZHOXXMMXLIS-BDVUCFRDSA-N. The full InChI is InChI=1S/C58H48N2/c1-45-43-51(35-41-57(45)59(53-27-11-5-12-28-53)55-37-31-49(32-38-55)25-17-15-23-47-19-7-3-8-20-47)52-36-42-58(46(2)44-52)60(54-29-13-6-14-30-54)56-39-33-50(34-40-56)26-18-16-24-48-21-9-4-10-22-48/h3-44H,1-2H3/b23-15+,24-16+,25-17+,26-18+.
What are the key properties of 2-methyl-4-[3-methyl-4-(N-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]anilino)phenyl]-N-phenyl-N-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]aniline?
2-methyl-4-[3-methyl-4-(N-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]anilino)phenyl]-N-phenyl-N-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]aniline 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 2-methyl-4-[3-methyl-4-(N-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]anilino)phenyl]-N-phenyl-N-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]aniline is sourced from PubChem (CID 102298250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).