4-[4-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]-N,N-bis[4-[4-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]phenyl]aniline

C84H63N — CID 87948560

IUPAC4-[4-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]-N,N-bis[4-[4-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]phenyl]aniline
SMILESC(/C=C/c1ccc(-c2ccc(N(c3ccc(-c4ccc(/C=C/C=C(c5ccccc5)c5ccccc5)cc4)cc3)c3ccc(-c4ccc(/C=C/C=C(c5ccccc5)c5ccccc5)cc4)cc3)cc2)cc1)=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C84H63N/c1-7-25-73(26-8-1)82(74-27-9-2-10-28-74)37-19-22-64-40-46-67(47-41-64)70-52-58-79(59-53-70)85(80-60-54-71(55-61-80)68-48-42-65(43-49-68)23-20-38-83(75-29-11-3-12-30-75)76-31-13-4-14-32-76)81-62-56-72(57-63-81)69-50-44-66(45-51-69)24-21-39-84(77-33-15-5-16-34-77)78-35-17-6-18-36-78/h1-63H/b22-19+,23-20+,24-21+
InChIKeySQMFLCILXCMHAO-IKVQWSBMSA-N
MW1086.44 g/mol
LogP22.59
Rot. Bonds18

About 4-[4-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]-N,N-bis[4-[4-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]phenyl]aniline

4-[4-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]-N,N-bis[4-[4-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]phenyl]aniline (PubChem CID 87948560) has the molecular formula C84H63N and a molecular weight of 1086.44 g/mol. Its IUPAC name is 4-[4-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]-N,N-bis[4-[4-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]phenyl]aniline.

Molecular Properties

Compound Name4-[4-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]-N,N-bis[4-[4-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]phenyl]aniline
PubChem CID87948560
Molecular FormulaC84H63N
Molecular Weight1086.44 g/mol
Exact Mass1085.50
IUPAC Name4-[4-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]-N,N-bis[4-[4-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]phenyl]aniline
SMILESC(/C=C/c1ccc(-c2ccc(N(c3ccc(-c4ccc(/C=C/C=C(c5ccccc5)c5ccccc5)cc4)cc3)c3ccc(-c4ccc(/C=C/C=C(c5ccccc5)c5ccccc5)cc4)cc3)cc2)cc1)=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C84H63N/c1-7-25-73(26-8-1)82(74-27-9-2-10-28-74)37-19-22-64-40-46-67(47-41-64)70-52-58-79(59-53-70)85(80-60-54-71(55-61-80)68-48-42-65(43-49-68)23-20-38-83(75-29-11-3-12-30-75)76-31-13-4-14-32-76)81-62-56-72(57-63-81)69-50-44-66(45-51-69)24-21-39-84(77-33-15-5-16-34-77)78-35-17-6-18-36-78/h1-63H/b22-19+,23-20+,24-21+
InChIKeySQMFLCILXCMHAO-IKVQWSBMSA-N
XLogP22.59
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001086.44
LogP ≤ 522.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-[4-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]-N,N-bis[4-[4-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]phenyl]aniline with MolForge

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Related Compounds

4-[4-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]-N,N-diphenylaniline
CID 23069421
4-[4-(4,4-diphenylbuta-1,3-dienyl)phenyl]-N-[4-[4-(4,4-diphenylbuta-1,3-dienyl)phenyl]phenyl]-N-phenylaniline
CID 91386727
4-[4-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]-N-[4-[4-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]phenyl]-N-phenylaniline
CID 87948616
4-[(1E)-4,4-diphenylbuta-1,3-dienyl]-N-[4-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]-N-phenylaniline
CID 23371223
4-(4,4-diphenylbuta-1,3-dienyl)-N,N-bis[4-(4,4-diphenylbuta-1,3-dienyl)phenyl]aniline;ethane
CID 163992333
4-(4,4-diphenylbuta-1,3-dienyl)-N,N-bis[4-(2,2-diphenylethenyl)phenyl]aniline
CID 54461178
N-[4-[2-[4-(4,4-diphenylbuta-1,3-dienyl)phenyl]ethenyl]phenyl]-4-[2-(4-methylphenyl)ethenyl]-N-phenylaniline
CID 155077496
N-[4-(1-amino-4,4-diphenylbuta-1,3-dienyl)phenyl]-4-(4,4-diphenylbuta-1,3-dienyl)-N-phenylaniline
CID 58607367
4-(4,4-diphenylbuta-1,3-dienyl)-N,N-diethylaniline
CID 57303741
1-(4,4-diphenylbuta-1,3-dienyl)-4-(4-phenylbuta-1,3-dienyl)benzene
CID 173138979
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,N-diphenyl-4-[(1E,3E)-4-phenylpenta-1,3-dienyl]aniline
CID 23547422

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]-N,N-bis[4-[4-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]phenyl]aniline?
The IUPAC name of 4-[4-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]-N,N-bis[4-[4-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]phenyl]aniline (CID 87948560) is 4-[4-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]-N,N-bis[4-[4-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]phenyl]aniline.
What is the SMILES notation for 4-[4-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]-N,N-bis[4-[4-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]phenyl]aniline?
The canonical SMILES for 4-[4-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]-N,N-bis[4-[4-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]phenyl]aniline is C(/C=C/c1ccc(-c2ccc(N(c3ccc(-c4ccc(/C=C/C=C(c5ccccc5)c5ccccc5)cc4)cc3)c3ccc(-c4ccc(/C=C/C=C(c5ccccc5)c5ccccc5)cc4)cc3)cc2)cc1)=C(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-[4-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]-N,N-bis[4-[4-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]phenyl]aniline?
The InChIKey is SQMFLCILXCMHAO-IKVQWSBMSA-N. The full InChI is InChI=1S/C84H63N/c1-7-25-73(26-8-1)82(74-27-9-2-10-28-74)37-19-22-64-40-46-67(47-41-64)70-52-58-79(59-53-70)85(80-60-54-71(55-61-80)68-48-42-65(43-49-68)23-20-38-83(75-29-11-3-12-30-75)76-31-13-4-14-32-76)81-62-56-72(57-63-81)69-50-44-66(45-51-69)24-21-39-84(77-33-15-5-16-34-77)78-35-17-6-18-36-78/h1-63H/b22-19+,23-20+,24-21+.
What are the key properties of 4-[4-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]-N,N-bis[4-[4-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]phenyl]aniline?
4-[4-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]-N,N-bis[4-[4-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]phenyl]aniline has a molecular weight of 1086.44 g/mol, XLogP of 22.59, 18 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]-N,N-bis[4-[4-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]phenyl]aniline is sourced from PubChem (CID 87948560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).