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

C62H47N — CID 87948616

IUPAC4-[4-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]-N-[4-[4-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]phenyl]-N-phenylaniline
SMILESC(/C=C/c1ccc(-c2ccc(N(c3ccccc3)c3ccc(-c4ccc(/C=C/C=C(c5ccccc5)c5ccccc5)cc4)cc3)cc2)cc1)=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C62H47N/c1-6-20-54(21-7-1)61(55-22-8-2-9-23-55)30-16-18-48-32-36-50(37-33-48)52-40-44-59(45-41-52)63(58-28-14-5-15-29-58)60-46-42-53(43-47-60)51-38-34-49(35-39-51)19-17-31-62(56-24-10-3-11-25-56)57-26-12-4-13-27-57/h1-47H/b18-16+,19-17+
InChIKeyGMQMPWOSAANIPI-YWNVXTCZSA-N
MW806.07 g/mol
LogP16.78
Rot. Bonds13

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

4-[4-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]-N-[4-[4-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]phenyl]-N-phenylaniline (PubChem CID 87948616) has the molecular formula C62H47N and a molecular weight of 806.07 g/mol. Its IUPAC name is 4-[4-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]-N-[4-[4-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]phenyl]-N-phenylaniline.

Molecular Properties

Compound Name4-[4-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]-N-[4-[4-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]phenyl]-N-phenylaniline
PubChem CID87948616
Molecular FormulaC62H47N
Molecular Weight806.07 g/mol
Exact Mass805.37
IUPAC Name4-[4-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]-N-[4-[4-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]phenyl]-N-phenylaniline
SMILESC(/C=C/c1ccc(-c2ccc(N(c3ccccc3)c3ccc(-c4ccc(/C=C/C=C(c5ccccc5)c5ccccc5)cc4)cc3)cc2)cc1)=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C62H47N/c1-6-20-54(21-7-1)61(55-22-8-2-9-23-55)30-16-18-48-32-36-50(37-33-48)52-40-44-59(45-41-52)63(58-28-14-5-15-29-58)60-46-42-53(43-47-60)51-38-34-49(35-39-51)19-17-31-62(56-24-10-3-11-25-56)57-26-12-4-13-27-57/h1-47H/b18-16+,19-17+
InChIKeyGMQMPWOSAANIPI-YWNVXTCZSA-N
XLogP16.78
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.07
LogP ≤ 516.78
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-[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,N-bis[4-[4-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]phenyl]aniline
CID 87948560
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
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-bis[4-(2,2-diphenylethenyl)phenyl]aniline
CID 54461178
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
4-(4,4-diphenylbuta-1,3-dienyl)-N,N-diethylaniline
CID 57303741
N,N-diphenyl-4-[(1E,3E)-4-phenylpenta-1,3-dienyl]aniline
CID 23547422
4-(2,2-diphenylethenyl)-N,N-diphenylaniline;4-(2,2-diphenylethenyl)-N-[4-(2,2-diphenylethenyl)phenyl]-N-phenylaniline;N,N-diphenyl-4-[4-(N-phenylanilino)phenyl]aniline;N,N-diphenyl-4-(2-phenylethenyl)aniline;ethane
CID 158855381

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]-N-[4-[4-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]phenyl]-N-phenylaniline?
The IUPAC name of 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) is 4-[4-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]-N-[4-[4-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]phenyl]-N-phenylaniline.
What is the SMILES notation for 4-[4-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]-N-[4-[4-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]phenyl]-N-phenylaniline?
The canonical SMILES for 4-[4-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]-N-[4-[4-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]phenyl]-N-phenylaniline is C(/C=C/c1ccc(-c2ccc(N(c3ccccc3)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-[4-[4-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]phenyl]-N-phenylaniline?
The InChIKey is GMQMPWOSAANIPI-YWNVXTCZSA-N. The full InChI is InChI=1S/C62H47N/c1-6-20-54(21-7-1)61(55-22-8-2-9-23-55)30-16-18-48-32-36-50(37-33-48)52-40-44-59(45-41-52)63(58-28-14-5-15-29-58)60-46-42-53(43-47-60)51-38-34-49(35-39-51)19-17-31-62(56-24-10-3-11-25-56)57-26-12-4-13-27-57/h1-47H/b18-16+,19-17+.
What are the key properties of 4-[4-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]-N-[4-[4-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]phenyl]-N-phenylaniline?
4-[4-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]-N-[4-[4-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]phenyl]-N-phenylaniline has a molecular weight of 806.07 g/mol, XLogP of 16.78, 13 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-[4-[4-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]phenyl]-N-phenylaniline is sourced from PubChem (CID 87948616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).