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

C78H87N — CID 163992333

IUPAC4-(4,4-diphenylbuta-1,3-dienyl)-N,N-bis[4-(4,4-diphenylbuta-1,3-dienyl)phenyl]aniline;ethane
SMILESC(=Cc1ccc(N(c2ccc(C=CC=C(c3ccccc3)c3ccccc3)cc2)c2ccc(C=CC=C(c3ccccc3)c3ccccc3)cc2)cc1)C=C(c1ccccc1)c1ccccc1.CC.CC.CC.CC.CC.CC
InChIInChI=1S/C66H51N.6C2H6/c1-7-25-55(26-8-1)64(56-27-9-2-10-28-56)37-19-22-52-40-46-61(47-41-52)67(62-48-42-53(43-49-62)23-20-38-65(57-29-11-3-12-30-57)58-31-13-4-14-32-58)63-50-44-54(45-51-63)24-21-39-66(59-33-15-5-16-34-59)60-35-17-6-18-36-60;6*1-2/h1-51H;6*1-2H3
InChIKeyUBSHMQRVUHZUHS-UHFFFAOYSA-N
MW1038.56 g/mol
LogP23.75
Rot. Bonds15

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

4-(4,4-diphenylbuta-1,3-dienyl)-N,N-bis[4-(4,4-diphenylbuta-1,3-dienyl)phenyl]aniline;ethane (PubChem CID 163992333) has the molecular formula C78H87N and a molecular weight of 1038.56 g/mol. Its IUPAC name is 4-(4,4-diphenylbuta-1,3-dienyl)-N,N-bis[4-(4,4-diphenylbuta-1,3-dienyl)phenyl]aniline;ethane.

Molecular Properties

Compound Name4-(4,4-diphenylbuta-1,3-dienyl)-N,N-bis[4-(4,4-diphenylbuta-1,3-dienyl)phenyl]aniline;ethane
PubChem CID163992333
Molecular FormulaC78H87N
Molecular Weight1038.56 g/mol
Exact Mass1037.68
IUPAC Name4-(4,4-diphenylbuta-1,3-dienyl)-N,N-bis[4-(4,4-diphenylbuta-1,3-dienyl)phenyl]aniline;ethane
SMILESC(=Cc1ccc(N(c2ccc(C=CC=C(c3ccccc3)c3ccccc3)cc2)c2ccc(C=CC=C(c3ccccc3)c3ccccc3)cc2)cc1)C=C(c1ccccc1)c1ccccc1.CC.CC.CC.CC.CC.CC
InChIInChI=1S/C66H51N.6C2H6/c1-7-25-55(26-8-1)64(56-27-9-2-10-28-56)37-19-22-52-40-46-61(47-41-52)67(62-48-42-53(43-49-62)23-20-38-65(57-29-11-3-12-30-57)58-31-13-4-14-32-58)63-50-44-54(45-51-63)24-21-39-66(59-33-15-5-16-34-59)60-35-17-6-18-36-60;6*1-2/h1-51H;6*1-2H3
InChIKeyUBSHMQRVUHZUHS-UHFFFAOYSA-N
XLogP23.75
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001038.56
LogP ≤ 523.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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

Frequently Asked Questions

What is the IUPAC name of 4-(4,4-diphenylbuta-1,3-dienyl)-N,N-bis[4-(4,4-diphenylbuta-1,3-dienyl)phenyl]aniline;ethane?
The IUPAC name of 4-(4,4-diphenylbuta-1,3-dienyl)-N,N-bis[4-(4,4-diphenylbuta-1,3-dienyl)phenyl]aniline;ethane (CID 163992333) is 4-(4,4-diphenylbuta-1,3-dienyl)-N,N-bis[4-(4,4-diphenylbuta-1,3-dienyl)phenyl]aniline;ethane.
What is the SMILES notation for 4-(4,4-diphenylbuta-1,3-dienyl)-N,N-bis[4-(4,4-diphenylbuta-1,3-dienyl)phenyl]aniline;ethane?
The canonical SMILES for 4-(4,4-diphenylbuta-1,3-dienyl)-N,N-bis[4-(4,4-diphenylbuta-1,3-dienyl)phenyl]aniline;ethane is C(=Cc1ccc(N(c2ccc(C=CC=C(c3ccccc3)c3ccccc3)cc2)c2ccc(C=CC=C(c3ccccc3)c3ccccc3)cc2)cc1)C=C(c1ccccc1)c1ccccc1.CC.CC.CC.CC.CC.CC.
What is the InChIKey of 4-(4,4-diphenylbuta-1,3-dienyl)-N,N-bis[4-(4,4-diphenylbuta-1,3-dienyl)phenyl]aniline;ethane?
The InChIKey is UBSHMQRVUHZUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H51N.6C2H6/c1-7-25-55(26-8-1)64(56-27-9-2-10-28-56)37-19-22-52-40-46-61(47-41-52)67(62-48-42-53(43-49-62)23-20-38-65(57-29-11-3-12-30-57)58-31-13-4-14-32-58)63-50-44-54(45-51-63)24-21-39-66(59-33-15-5-16-34-59)60-35-17-6-18-36-60;6*1-2/h1-51H;6*1-2H3.
What are the key properties of 4-(4,4-diphenylbuta-1,3-dienyl)-N,N-bis[4-(4,4-diphenylbuta-1,3-dienyl)phenyl]aniline;ethane?
4-(4,4-diphenylbuta-1,3-dienyl)-N,N-bis[4-(4,4-diphenylbuta-1,3-dienyl)phenyl]aniline;ethane has a molecular weight of 1038.56 g/mol, XLogP of 23.75, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-diphenylbuta-1,3-dienyl)-N,N-bis[4-(4,4-diphenylbuta-1,3-dienyl)phenyl]aniline;ethane is sourced from PubChem (CID 163992333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).