5,5-dioxo-3-N,3-N,7-N,7-N-tetraphenyldibenzothiophene-3,7-diamine

C36H26N2O2S — CID 153472839

IUPAC5,5-dioxo-3-N,3-N,7-N,7-N-tetraphenyldibenzothiophene-3,7-diamine
SMILESO=S1(=O)c2cc(N(c3ccccc3)c3ccccc3)ccc2-c2ccc(N(c3ccccc3)c3ccccc3)cc21
InChIInChI=1S/C36H26N2O2S/c39-41(40)35-25-31(37(27-13-5-1-6-14-27)28-15-7-2-8-16-28)21-23-33(35)34-24-22-32(26-36(34)41)38(29-17-9-3-10-18-29)30-19-11-4-12-20-30/h1-26H
InChIKeyYSFYAEAHAYTDSP-UHFFFAOYSA-N
MW550.68 g/mol
LogP9.44
Rot. Bonds6

About 5,5-dioxo-3-N,3-N,7-N,7-N-tetraphenyldibenzothiophene-3,7-diamine

5,5-dioxo-3-N,3-N,7-N,7-N-tetraphenyldibenzothiophene-3,7-diamine (PubChem CID 153472839) has the molecular formula C36H26N2O2S and a molecular weight of 550.68 g/mol. Its IUPAC name is 5,5-dioxo-3-N,3-N,7-N,7-N-tetraphenyldibenzothiophene-3,7-diamine.

Molecular Properties

Compound Name5,5-dioxo-3-N,3-N,7-N,7-N-tetraphenyldibenzothiophene-3,7-diamine
PubChem CID153472839
Molecular FormulaC36H26N2O2S
Molecular Weight550.68 g/mol
Exact Mass550.17
IUPAC Name5,5-dioxo-3-N,3-N,7-N,7-N-tetraphenyldibenzothiophene-3,7-diamine
SMILESO=S1(=O)c2cc(N(c3ccccc3)c3ccccc3)ccc2-c2ccc(N(c3ccccc3)c3ccccc3)cc21
InChIInChI=1S/C36H26N2O2S/c39-41(40)35-25-31(37(27-13-5-1-6-14-27)28-15-7-2-8-16-28)21-23-33(35)34-24-22-32(26-36(34)41)38(29-17-9-3-10-18-29)30-19-11-4-12-20-30/h1-26H
InChIKeyYSFYAEAHAYTDSP-UHFFFAOYSA-N
XLogP9.44
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.68
LogP ≤ 59.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7-[bis[3-(2-phenylpropan-2-yl)phenyl]methyl]-5,5-dioxo-N,N-bis[3-(2-phenylpropan-2-yl)phenyl]dibenzothiophen-3-amine
CID 59972652
5,5-dioxo-N,N,10-triphenylbenzo[b][1,4]benzothiaphosphinin-3-amine
CID 144851721
5-N,8-N-bis(5,5-dioxo-6-phenyldibenzothiophen-3-yl)-5-N,8-N-diphenylbenzo[c]phenanthrene-5,8-diamine
CID 145330692
7-N,7-N,17-N,17-N-tetrakis(4-methylphenyl)-10,10,20-trioxo-10λ6,20λ4-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-7,17-diamine
CID 59801048
1-N,1-N,3-N-triphenyl-3-N-[3-(N-[3-(N-[3-(N-phenylanilino)phenyl]anilino)phenyl]anilino)phenyl]benzene-1,3-diamine
CID 58623553
1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine
CID 4163727
N,N,3-triphenyl-4-[4-(N-phenylanilino)phenyl]aniline
CID 18780381
benzylbenzene;1,6-dibromo-10,10-dioxothioxanthen-9-one;10,10-dioxo-1,6-bis(N-phenylanilino)thioxanthen-9-one
CID 158471085
3-N-[3-(N-[3-(N-[3-(N-[3,5-bis(N-phenylanilino)phenyl]anilino)phenyl]anilino)-5-(N-phenylanilino)phenyl]anilino)phenyl]-1-N,1-N,3-N,5-N,5-N-pentakis-phenylbenzene-1,3,5-triamine
CID 155054486
ethane;1-N,1-N,4-N,4-N-tetraphenylbenzene-1,4-diamine
CID 91310242
1-N,1-N,4-N-triphenyl-4-N-[3-[3-(N-[4-(N-phenylanilino)phenyl]anilino)phenyl]phenyl]benzene-1,4-diamine
CID 131863770
N,N-diphenylaniline;silane
CID 131739129

Frequently Asked Questions

What is the IUPAC name of 5,5-dioxo-3-N,3-N,7-N,7-N-tetraphenyldibenzothiophene-3,7-diamine?
The IUPAC name of 5,5-dioxo-3-N,3-N,7-N,7-N-tetraphenyldibenzothiophene-3,7-diamine (CID 153472839) is 5,5-dioxo-3-N,3-N,7-N,7-N-tetraphenyldibenzothiophene-3,7-diamine.
What is the SMILES notation for 5,5-dioxo-3-N,3-N,7-N,7-N-tetraphenyldibenzothiophene-3,7-diamine?
The canonical SMILES for 5,5-dioxo-3-N,3-N,7-N,7-N-tetraphenyldibenzothiophene-3,7-diamine is O=S1(=O)c2cc(N(c3ccccc3)c3ccccc3)ccc2-c2ccc(N(c3ccccc3)c3ccccc3)cc21.
What is the InChIKey of 5,5-dioxo-3-N,3-N,7-N,7-N-tetraphenyldibenzothiophene-3,7-diamine?
The InChIKey is YSFYAEAHAYTDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26N2O2S/c39-41(40)35-25-31(37(27-13-5-1-6-14-27)28-15-7-2-8-16-28)21-23-33(35)34-24-22-32(26-36(34)41)38(29-17-9-3-10-18-29)30-19-11-4-12-20-30/h1-26H.
What are the key properties of 5,5-dioxo-3-N,3-N,7-N,7-N-tetraphenyldibenzothiophene-3,7-diamine?
5,5-dioxo-3-N,3-N,7-N,7-N-tetraphenyldibenzothiophene-3,7-diamine has a molecular weight of 550.68 g/mol, XLogP of 9.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dioxo-3-N,3-N,7-N,7-N-tetraphenyldibenzothiophene-3,7-diamine is sourced from PubChem (CID 153472839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).