4-[(1E,3E)-4-[4-[N-(2,2-diphenylethenyl)anilino]phenyl]buta-1,3-dienyl]-N,N-bis(2-methylphenyl)naphthalen-1-amine

C54H44N2 — CID 122627670

IUPAC4-[(1E,3E)-4-[4-[N-(2,2-diphenylethenyl)anilino]phenyl]buta-1,3-dienyl]-N,N-bis(2-methylphenyl)naphthalen-1-amine
SMILESCc1ccccc1N(c1ccccc1C)c1ccc(/C=C/C=C/c2ccc(N(C=C(c3ccccc3)c3ccccc3)c3ccccc3)cc2)c2ccccc12
InChIInChI=1S/C54H44N2/c1-41-20-12-18-32-52(41)56(53-33-19-13-21-42(53)2)54-39-36-46(49-30-16-17-31-50(49)54)27-15-14-22-43-34-37-48(38-35-43)55(47-28-10-5-11-29-47)40-51(44-23-6-3-7-24-44)45-25-8-4-9-26-45/h3-40H,1-2H3/b22-14+,27-15+
InChIKeyJTYIQXUTXCHYKM-USLDOAAOSA-N
MW720.96 g/mol
LogP14.88
Rot. Bonds11

About 4-[(1E,3E)-4-[4-[N-(2,2-diphenylethenyl)anilino]phenyl]buta-1,3-dienyl]-N,N-bis(2-methylphenyl)naphthalen-1-amine

4-[(1E,3E)-4-[4-[N-(2,2-diphenylethenyl)anilino]phenyl]buta-1,3-dienyl]-N,N-bis(2-methylphenyl)naphthalen-1-amine (PubChem CID 122627670) has the molecular formula C54H44N2 and a molecular weight of 720.96 g/mol. Its IUPAC name is 4-[(1E,3E)-4-[4-[N-(2,2-diphenylethenyl)anilino]phenyl]buta-1,3-dienyl]-N,N-bis(2-methylphenyl)naphthalen-1-amine.

Molecular Properties

Compound Name4-[(1E,3E)-4-[4-[N-(2,2-diphenylethenyl)anilino]phenyl]buta-1,3-dienyl]-N,N-bis(2-methylphenyl)naphthalen-1-amine
PubChem CID122627670
Molecular FormulaC54H44N2
Molecular Weight720.96 g/mol
Exact Mass720.35
IUPAC Name4-[(1E,3E)-4-[4-[N-(2,2-diphenylethenyl)anilino]phenyl]buta-1,3-dienyl]-N,N-bis(2-methylphenyl)naphthalen-1-amine
SMILESCc1ccccc1N(c1ccccc1C)c1ccc(/C=C/C=C/c2ccc(N(C=C(c3ccccc3)c3ccccc3)c3ccccc3)cc2)c2ccccc12
InChIInChI=1S/C54H44N2/c1-41-20-12-18-32-52(41)56(53-33-19-13-21-42(53)2)54-39-36-46(49-30-16-17-31-50(49)54)27-15-14-22-43-34-37-48(38-35-43)55(47-28-10-5-11-29-47)40-51(44-23-6-3-7-24-44)45-25-8-4-9-26-45/h3-40H,1-2H3/b22-14+,27-15+
InChIKeyJTYIQXUTXCHYKM-USLDOAAOSA-N
XLogP14.88
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.96
LogP ≤ 514.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenone(7)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-(2,2-diphenylethenyl)-N-(3-methylphenyl)-4-(2-phenylethenyl)naphthalen-1-amine
CID 121323870
4-(4,4-diphenylbuta-1,3-dienyl)-N-[4-[2-[4-[2-[4-[4-(4,4-diphenylbuta-1,3-dienyl)-N-(2,2-diphenylethenyl)anilino]phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-(2,2-diphenylethenyl)aniline
CID 76826404
N-(2,4-dimethylphenyl)-4-(4,4-diphenylbuta-1,3-dienyl)-N-[4-(2,2-diphenylethenyl)phenyl]naphthalen-1-amine
CID 123629815
N-(2,2-diphenylethenyl)-4-ethenyl-N-(4-methylphenyl)naphthalen-1-amine
CID 118104132
N,N-diphenyl-4-[4-[4-(N-phenylanilino)naphthalen-1-yl]buta-1,3-dienyl]naphthalen-1-amine
CID 58898602
4-[2-[4-[2-[4-[N,4-bis(2,2-diphenylethenyl)anilino]phenyl]ethenyl]phenyl]ethenyl]-N-(2,2-diphenylethenyl)-N-[4-(2,2-diphenylethenyl)phenyl]aniline
CID 76826398
N,N-diphenyl-4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]naphthalen-1-amine
CID 59412951
2-methyl-N-[4-[(E)-2-[4-(2-methyl-N-(2-methylphenyl)anilino)phenyl]ethenyl]phenyl]-N-phenylaniline
CID 89074819
N-[2,2-bis(4-fluorophenyl)ethenyl]-N-[4-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]-4-methylaniline
CID 23517958
N-[2,2-bis(4-bromophenyl)ethenyl]-4-[(1E)-4,4-bis(4-methylphenyl)buta-1,3-dienyl]-N-phenylaniline
CID 23517941
4-(4,4-diphenylbuta-1,3-dienyl)-N-[4-(4,4-diphenylbuta-1,3-dienyl)phenyl]-N-(5,6,7,8-tetrahydronaphthalen-2-yl)naphthalen-1-amine
CID 123236013
4-[2,2-bis(4-methylphenyl)ethenyl]-N-[4-(2,2-diphenylethenyl)phenyl]-N-phenylnaphthalen-1-amine;4-(2,2-diphenylethenyl)-N-[4-(2,2-diphenylethenyl)phenyl]-N-phenylnaphthalen-1-amine
CID 157429569

Frequently Asked Questions

What is the IUPAC name of 4-[(1E,3E)-4-[4-[N-(2,2-diphenylethenyl)anilino]phenyl]buta-1,3-dienyl]-N,N-bis(2-methylphenyl)naphthalen-1-amine?
The IUPAC name of 4-[(1E,3E)-4-[4-[N-(2,2-diphenylethenyl)anilino]phenyl]buta-1,3-dienyl]-N,N-bis(2-methylphenyl)naphthalen-1-amine (CID 122627670) is 4-[(1E,3E)-4-[4-[N-(2,2-diphenylethenyl)anilino]phenyl]buta-1,3-dienyl]-N,N-bis(2-methylphenyl)naphthalen-1-amine.
What is the SMILES notation for 4-[(1E,3E)-4-[4-[N-(2,2-diphenylethenyl)anilino]phenyl]buta-1,3-dienyl]-N,N-bis(2-methylphenyl)naphthalen-1-amine?
The canonical SMILES for 4-[(1E,3E)-4-[4-[N-(2,2-diphenylethenyl)anilino]phenyl]buta-1,3-dienyl]-N,N-bis(2-methylphenyl)naphthalen-1-amine is Cc1ccccc1N(c1ccccc1C)c1ccc(/C=C/C=C/c2ccc(N(C=C(c3ccccc3)c3ccccc3)c3ccccc3)cc2)c2ccccc12.
What is the InChIKey of 4-[(1E,3E)-4-[4-[N-(2,2-diphenylethenyl)anilino]phenyl]buta-1,3-dienyl]-N,N-bis(2-methylphenyl)naphthalen-1-amine?
The InChIKey is JTYIQXUTXCHYKM-USLDOAAOSA-N. The full InChI is InChI=1S/C54H44N2/c1-41-20-12-18-32-52(41)56(53-33-19-13-21-42(53)2)54-39-36-46(49-30-16-17-31-50(49)54)27-15-14-22-43-34-37-48(38-35-43)55(47-28-10-5-11-29-47)40-51(44-23-6-3-7-24-44)45-25-8-4-9-26-45/h3-40H,1-2H3/b22-14+,27-15+.
What are the key properties of 4-[(1E,3E)-4-[4-[N-(2,2-diphenylethenyl)anilino]phenyl]buta-1,3-dienyl]-N,N-bis(2-methylphenyl)naphthalen-1-amine?
4-[(1E,3E)-4-[4-[N-(2,2-diphenylethenyl)anilino]phenyl]buta-1,3-dienyl]-N,N-bis(2-methylphenyl)naphthalen-1-amine has a molecular weight of 720.96 g/mol, XLogP of 14.88, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E,3E)-4-[4-[N-(2,2-diphenylethenyl)anilino]phenyl]buta-1,3-dienyl]-N,N-bis(2-methylphenyl)naphthalen-1-amine is sourced from PubChem (CID 122627670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).