N-cyclohexa-1,3-dien-1-yl-N-phenyl-4-[4-(N-phenylanilino)phenyl]sulfonylaniline

C36H30N2O2S — CID 170319221

IUPACN-cyclohexa-1,3-dien-1-yl-N-phenyl-4-[4-(N-phenylanilino)phenyl]sulfonylaniline
SMILESO=S(=O)(c1ccc(N(C2=CC=CCC2)c2ccccc2)cc1)c1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C36H30N2O2S/c39-41(40,35-25-21-33(22-26-35)37(29-13-5-1-6-14-29)30-15-7-2-8-16-30)36-27-23-34(24-28-36)38(31-17-9-3-10-18-31)32-19-11-4-12-20-32/h1-11,13-19,21-28H,12,20H2
InChIKeyYSPVIMHGGRGSDL-UHFFFAOYSA-N
MW554.72 g/mol
LogP9.36
Rot. Bonds8

About N-cyclohexa-1,3-dien-1-yl-N-phenyl-4-[4-(N-phenylanilino)phenyl]sulfonylaniline

N-cyclohexa-1,3-dien-1-yl-N-phenyl-4-[4-(N-phenylanilino)phenyl]sulfonylaniline (PubChem CID 170319221) has the molecular formula C36H30N2O2S and a molecular weight of 554.72 g/mol. Its IUPAC name is N-cyclohexa-1,3-dien-1-yl-N-phenyl-4-[4-(N-phenylanilino)phenyl]sulfonylaniline.

Molecular Properties

Compound NameN-cyclohexa-1,3-dien-1-yl-N-phenyl-4-[4-(N-phenylanilino)phenyl]sulfonylaniline
PubChem CID170319221
Molecular FormulaC36H30N2O2S
Molecular Weight554.72 g/mol
Exact Mass554.20
IUPAC NameN-cyclohexa-1,3-dien-1-yl-N-phenyl-4-[4-(N-phenylanilino)phenyl]sulfonylaniline
SMILESO=S(=O)(c1ccc(N(C2=CC=CCC2)c2ccccc2)cc1)c1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C36H30N2O2S/c39-41(40,35-25-21-33(22-26-35)37(29-13-5-1-6-14-29)30-15-7-2-8-16-30)36-27-23-34(24-28-36)38(31-17-9-3-10-18-31)32-19-11-4-12-20-32/h1-11,13-19,21-28H,12,20H2
InChIKeyYSPVIMHGGRGSDL-UHFFFAOYSA-N
XLogP9.36
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.72
LogP ≤ 59.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-tert-butyl-N-cyclohexa-1,3-dien-1-yl-N-phenylaniline
CID 163765036
5-[4-[27-[4-(N-cyclohexa-1,3-dien-1-ylanilino)phenyl]-18-[4-(N-phenylanilino)phenyl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl]phenyl]sulfonylbenzene-1,3-dicarbonitrile
CID 175633425
N-cyclohexa-1,3-dien-1-yl-N-phenyl-4-(10-phenylanthracen-9-yl)aniline
CID 143438550
N-cyclohexa-1,3-dien-1-yl-4-[4-(4-methylphenyl)cyclohexa-1,3-dien-1-yl]-N-phenylaniline
CID 134171912
7-N-cyclohexa-1,3-dien-1-yl-9,9-dimethyl-2-N,2-N,7-N-triphenylfluorene-2,7-diamine
CID 143993809
7-N-cyclohexa-1,3-dien-1-yl-9,9-dimethyl-2-N,2-N,7-N-triphenylfluorene-2,7-diamine;ethane
CID 143993808
2-N-cyclohexa-1,3-dien-1-yl-8-N-phenyl-2-N,8-N-bis[4-(N-(4-phenylphenyl)anilino)phenyl]dibenzofuran-2,8-diamine
CID 135189546
N-cyclohexa-1,3-dien-1-yl-N-cyclohexa-1,5-dien-1-yl-4-[4-(N-cyclohexa-1,5-dien-1-ylanilino)phenyl]aniline
CID 67121499
N-cyclohexa-1,3-dien-1-yl-N-methylaniline
CID 90128279
N,N-diphenyl-4-[(E)-2-[4-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]sulfonylphenyl]ethenyl]aniline
CID 102299060
6-N-cyclohexa-1,3-dien-1-yl-3,24-dimethyl-6-N,21-N,21-N-triphenyl-3,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene-6,21-diamine
CID 70923164
N-cyclohexa-1,3-dien-1-yl-4-methyl-3-[3-[2-methyl-5-(N-phenylanilino)phenyl]-2-phenylphenyl]-N-phenylaniline
CID 144565283

Frequently Asked Questions

What is the IUPAC name of N-cyclohexa-1,3-dien-1-yl-N-phenyl-4-[4-(N-phenylanilino)phenyl]sulfonylaniline?
The IUPAC name of N-cyclohexa-1,3-dien-1-yl-N-phenyl-4-[4-(N-phenylanilino)phenyl]sulfonylaniline (CID 170319221) is N-cyclohexa-1,3-dien-1-yl-N-phenyl-4-[4-(N-phenylanilino)phenyl]sulfonylaniline.
What is the SMILES notation for N-cyclohexa-1,3-dien-1-yl-N-phenyl-4-[4-(N-phenylanilino)phenyl]sulfonylaniline?
The canonical SMILES for N-cyclohexa-1,3-dien-1-yl-N-phenyl-4-[4-(N-phenylanilino)phenyl]sulfonylaniline is O=S(=O)(c1ccc(N(C2=CC=CCC2)c2ccccc2)cc1)c1ccc(N(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of N-cyclohexa-1,3-dien-1-yl-N-phenyl-4-[4-(N-phenylanilino)phenyl]sulfonylaniline?
The InChIKey is YSPVIMHGGRGSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30N2O2S/c39-41(40,35-25-21-33(22-26-35)37(29-13-5-1-6-14-29)30-15-7-2-8-16-30)36-27-23-34(24-28-36)38(31-17-9-3-10-18-31)32-19-11-4-12-20-32/h1-11,13-19,21-28H,12,20H2.
What are the key properties of N-cyclohexa-1,3-dien-1-yl-N-phenyl-4-[4-(N-phenylanilino)phenyl]sulfonylaniline?
N-cyclohexa-1,3-dien-1-yl-N-phenyl-4-[4-(N-phenylanilino)phenyl]sulfonylaniline has a molecular weight of 554.72 g/mol, XLogP of 9.36, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexa-1,3-dien-1-yl-N-phenyl-4-[4-(N-phenylanilino)phenyl]sulfonylaniline is sourced from PubChem (CID 170319221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).