N-[4-[4-(3-cyclohexa-1,5-dien-1-yl-N-(3-phenylphenyl)anilino)phenyl]phenyl]-N,3-dimethylaniline

C44H38N2 — CID 143685243

IUPACN-[4-[4-(3-cyclohexa-1,5-dien-1-yl-N-(3-phenylphenyl)anilino)phenyl]phenyl]-N,3-dimethylaniline
SMILESCc1cccc(N(C)c2ccc(-c3ccc(N(c4cccc(C5=CCCC=C5)c4)c4cccc(-c5ccccc5)c4)cc3)cc2)c1
InChIInChI=1S/C44H38N2/c1-33-12-9-19-42(30-33)45(2)40-26-22-36(23-27-40)37-24-28-41(29-25-37)46(43-20-10-17-38(31-43)34-13-5-3-6-14-34)44-21-11-18-39(32-44)35-15-7-4-8-16-35/h3,5-7,9-32H,4,8H2,1-2H3
InChIKeyCKLCURFIWUVKSR-UHFFFAOYSA-N
MW594.80 g/mol
LogP12.30
Rot. Bonds8

About N-[4-[4-(3-cyclohexa-1,5-dien-1-yl-N-(3-phenylphenyl)anilino)phenyl]phenyl]-N,3-dimethylaniline

N-[4-[4-(3-cyclohexa-1,5-dien-1-yl-N-(3-phenylphenyl)anilino)phenyl]phenyl]-N,3-dimethylaniline (PubChem CID 143685243) has the molecular formula C44H38N2 and a molecular weight of 594.80 g/mol. Its IUPAC name is N-[4-[4-(3-cyclohexa-1,5-dien-1-yl-N-(3-phenylphenyl)anilino)phenyl]phenyl]-N,3-dimethylaniline.

Molecular Properties

Compound NameN-[4-[4-(3-cyclohexa-1,5-dien-1-yl-N-(3-phenylphenyl)anilino)phenyl]phenyl]-N,3-dimethylaniline
PubChem CID143685243
Molecular FormulaC44H38N2
Molecular Weight594.80 g/mol
Exact Mass594.30
IUPAC NameN-[4-[4-(3-cyclohexa-1,5-dien-1-yl-N-(3-phenylphenyl)anilino)phenyl]phenyl]-N,3-dimethylaniline
SMILESCc1cccc(N(C)c2ccc(-c3ccc(N(c4cccc(C5=CCCC=C5)c4)c4cccc(-c5ccccc5)c4)cc3)cc2)c1
InChIInChI=1S/C44H38N2/c1-33-12-9-19-42(30-33)45(2)40-26-22-36(23-27-40)37-24-28-41(29-25-37)46(43-20-10-17-38(31-43)34-13-5-3-6-14-34)44-21-11-18-39(32-44)35-15-7-4-8-16-35/h3,5-7,9-32H,4,8H2,1-2H3
InChIKeyCKLCURFIWUVKSR-UHFFFAOYSA-N
XLogP12.30
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.80
LogP ≤ 512.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-methyl-N-(4-phenylphenyl)aniline
CID 129111085
1-N,3-N-bis(4-tert-butylphenyl)-3-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-1-N-(4-phenylphenyl)benzene-1,3-diamine
CID 123682396
4-methyl-N,N-diphenylaniline;3-methyl-N-(3-methylphenyl)-N-(4-methylphenyl)aniline;N-methyl-N-phenylaniline;4-N-(4-methylphenyl)-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine
CID 160844016
1-N-methyl-1-N-[4-[4-[N-methyl-4-(3-methyl-N-(3-methylphenyl)anilino)anilino]-2-phenylphenyl]phenyl]-4-N,4-N-bis(3-methylphenyl)benzene-1,4-diamine
CID 162023240
3-methyl-N-[4-[4-[N-(3-methylphenyl)-4-[4-[N-(3-methylphenyl)-4-[4-(N-(3-methylphenyl)anilino)phenyl]anilino]phenyl]anilino]phenyl]phenyl]-N-phenylaniline
CID 100923468
3-methyl-N-[4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]phenyl]-N-[4-[4-(N-[4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl]phenyl]aniline
CID 58711214
N-(4-methylphenyl)-3-phenyl-N-(4-phenylphenyl)aniline
CID 58410428
3-methyl-N-[4-(4-methylphenyl)phenyl]-N-phenylaniline
CID 21349180
1-N-(4-methylphenyl)-4-N-[4-[4-[3-(N-[4-(N-(4-methylphenyl)anilino)phenyl]anilino)phenyl]phenyl]phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine
CID 22944759
N,N-bis(4-methylphenyl)-3-phenylaniline
CID 140818331
4-[2-[4-(N-(4-cyclohexa-1,5-dien-1-ylphenyl)anilino)phenyl]phenyl]-N,3-diphenyl-N-(4-phenylphenyl)aniline
CID 155393010
4-N-[4-[4-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-methylanilino]phenyl]phenyl]-1-N-[4-(4-methylphenyl)phenyl]-1-N,4-N-bis(4-phenylphenyl)benzene-1,4-diamine
CID 58250924

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-cyclohexa-1,5-dien-1-yl-N-(3-phenylphenyl)anilino)phenyl]phenyl]-N,3-dimethylaniline?
The IUPAC name of N-[4-[4-(3-cyclohexa-1,5-dien-1-yl-N-(3-phenylphenyl)anilino)phenyl]phenyl]-N,3-dimethylaniline (CID 143685243) is N-[4-[4-(3-cyclohexa-1,5-dien-1-yl-N-(3-phenylphenyl)anilino)phenyl]phenyl]-N,3-dimethylaniline.
What is the SMILES notation for N-[4-[4-(3-cyclohexa-1,5-dien-1-yl-N-(3-phenylphenyl)anilino)phenyl]phenyl]-N,3-dimethylaniline?
The canonical SMILES for N-[4-[4-(3-cyclohexa-1,5-dien-1-yl-N-(3-phenylphenyl)anilino)phenyl]phenyl]-N,3-dimethylaniline is Cc1cccc(N(C)c2ccc(-c3ccc(N(c4cccc(C5=CCCC=C5)c4)c4cccc(-c5ccccc5)c4)cc3)cc2)c1.
What is the InChIKey of N-[4-[4-(3-cyclohexa-1,5-dien-1-yl-N-(3-phenylphenyl)anilino)phenyl]phenyl]-N,3-dimethylaniline?
The InChIKey is CKLCURFIWUVKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H38N2/c1-33-12-9-19-42(30-33)45(2)40-26-22-36(23-27-40)37-24-28-41(29-25-37)46(43-20-10-17-38(31-43)34-13-5-3-6-14-34)44-21-11-18-39(32-44)35-15-7-4-8-16-35/h3,5-7,9-32H,4,8H2,1-2H3.
What are the key properties of N-[4-[4-(3-cyclohexa-1,5-dien-1-yl-N-(3-phenylphenyl)anilino)phenyl]phenyl]-N,3-dimethylaniline?
N-[4-[4-(3-cyclohexa-1,5-dien-1-yl-N-(3-phenylphenyl)anilino)phenyl]phenyl]-N,3-dimethylaniline has a molecular weight of 594.80 g/mol, XLogP of 12.30, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3-cyclohexa-1,5-dien-1-yl-N-(3-phenylphenyl)anilino)phenyl]phenyl]-N,3-dimethylaniline is sourced from PubChem (CID 143685243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).