benzylbenzene;1,6-dibromo-10,10-dioxothioxanthen-9-one;10,10-dioxo-1,6-bis(N-phenylanilino)thioxanthen-9-one

C63H44Br2N2O6S2 — CID 158471085

IUPACbenzylbenzene;1,6-dibromo-10,10-dioxothioxanthen-9-one;10,10-dioxo-1,6-bis(N-phenylanilino)thioxanthen-9-one
SMILESO=C1c2ccc(Br)cc2S(=O)(=O)c2cccc(Br)c21.O=C1c2ccc(N(c3ccccc3)c3ccccc3)cc2S(=O)(=O)c2cccc(N(c3ccccc3)c3ccccc3)c21.c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C37H26N2O3S.C13H6Br2O3S.C13H12/c40-37-32-25-24-31(38(27-14-5-1-6-15-27)28-16-7-2-8-17-28)26-35(32)43(41,42)34-23-13-22-33(36(34)37)39(29-18-9-3-10-19-29)30-20-11-4-12-21-30;14-7-4-5-8-11(6-7)19(17,18)10-3-1-2-9(15)12(10)13(8)16;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13/h1-26H;1-6H;1-10H,11H2
InChIKeyHGIWUEDRCKWZFA-UHFFFAOYSA-N
MW1149.00 g/mol
LogP15.87
Rot. Bonds8

About benzylbenzene;1,6-dibromo-10,10-dioxothioxanthen-9-one;10,10-dioxo-1,6-bis(N-phenylanilino)thioxanthen-9-one

benzylbenzene;1,6-dibromo-10,10-dioxothioxanthen-9-one;10,10-dioxo-1,6-bis(N-phenylanilino)thioxanthen-9-one (PubChem CID 158471085) has the molecular formula C63H44Br2N2O6S2 and a molecular weight of 1149.00 g/mol. Its IUPAC name is benzylbenzene;1,6-dibromo-10,10-dioxothioxanthen-9-one;10,10-dioxo-1,6-bis(N-phenylanilino)thioxanthen-9-one.

Molecular Properties

Compound Namebenzylbenzene;1,6-dibromo-10,10-dioxothioxanthen-9-one;10,10-dioxo-1,6-bis(N-phenylanilino)thioxanthen-9-one
PubChem CID158471085
Molecular FormulaC63H44Br2N2O6S2
Molecular Weight1149.00 g/mol
Exact Mass1146.10
IUPAC Namebenzylbenzene;1,6-dibromo-10,10-dioxothioxanthen-9-one;10,10-dioxo-1,6-bis(N-phenylanilino)thioxanthen-9-one
SMILESO=C1c2ccc(Br)cc2S(=O)(=O)c2cccc(Br)c21.O=C1c2ccc(N(c3ccccc3)c3ccccc3)cc2S(=O)(=O)c2cccc(N(c3ccccc3)c3ccccc3)c21.c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C37H26N2O3S.C13H6Br2O3S.C13H12/c40-37-32-25-24-31(38(27-14-5-1-6-15-27)28-16-7-2-8-17-28)26-35(32)43(41,42)34-23-13-22-33(36(34)37)39(29-18-9-3-10-19-29)30-20-11-4-12-21-30;14-7-4-5-8-11(6-7)19(17,18)10-3-1-2-9(15)12(10)13(8)16;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13/h1-26H;1-6H;1-10H,11H2
InChIKeyHGIWUEDRCKWZFA-UHFFFAOYSA-N
XLogP15.87
TPSA108.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001149.00
LogP ≤ 515.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze benzylbenzene;1,6-dibromo-10,10-dioxothioxanthen-9-one;10,10-dioxo-1,6-bis(N-phenylanilino)thioxanthen-9-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5,5-dioxo-3-N,3-N,7-N,7-N-tetraphenyldibenzothiophene-3,7-diamine
CID 153472839
benzylbenzene;1,6-bis(N-phenylanilino)thioxanthen-9-one;1,6-dibromothioxanthen-9-one
CID 161294445
1-benzyl-4-phenylbenzene;1-bromo-4-phenylbenzene;N,4-diphenyl-N-(4-phenylphenyl)aniline
CID 159014382
3-bromo-N-phenyl-N-[4-(4-phenylphenyl)phenyl]aniline
CID 155424037
N-(2-bromophenyl)-5,5-dimethyl-N-phenylbenzo[b][1]benzosilol-3-amine
CID 170929734
1-N,5-N-bis(6-bromonaphthalen-2-yl)-1-N,5-N-diphenylnaphthalene-1,5-diamine
CID 59575239
5,5-dimethyl-N-phenyl-N-[4-[[4-(N-phenylanilino)phenyl]methyl]phenyl]benzo[b][1]benzosilol-3-amine
CID 168810421
5,5-dioxo-N,N,10-triphenylbenzo[b][1,4]benzothiaphosphinin-3-amine
CID 144851721
24-bromo-9,9,18,18,27,27-hexaethyl-6-N,6-N,15-N,15-N-tetraphenylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene-6,15-diamine
CID 23650746
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
3-bromo-N-[4-[4-(3-bromo-N-(3-bromophenyl)anilino)phenyl]phenyl]-N-(3-bromophenyl)aniline
CID 58500380
7-bromo-9,9-diethyl-N,N-diphenylfluoren-2-amine
CID 18694816

Frequently Asked Questions

What is the IUPAC name of benzylbenzene;1,6-dibromo-10,10-dioxothioxanthen-9-one;10,10-dioxo-1,6-bis(N-phenylanilino)thioxanthen-9-one?
The IUPAC name of benzylbenzene;1,6-dibromo-10,10-dioxothioxanthen-9-one;10,10-dioxo-1,6-bis(N-phenylanilino)thioxanthen-9-one (CID 158471085) is benzylbenzene;1,6-dibromo-10,10-dioxothioxanthen-9-one;10,10-dioxo-1,6-bis(N-phenylanilino)thioxanthen-9-one.
What is the SMILES notation for benzylbenzene;1,6-dibromo-10,10-dioxothioxanthen-9-one;10,10-dioxo-1,6-bis(N-phenylanilino)thioxanthen-9-one?
The canonical SMILES for benzylbenzene;1,6-dibromo-10,10-dioxothioxanthen-9-one;10,10-dioxo-1,6-bis(N-phenylanilino)thioxanthen-9-one is O=C1c2ccc(Br)cc2S(=O)(=O)c2cccc(Br)c21.O=C1c2ccc(N(c3ccccc3)c3ccccc3)cc2S(=O)(=O)c2cccc(N(c3ccccc3)c3ccccc3)c21.c1ccc(Cc2ccccc2)cc1.
What is the InChIKey of benzylbenzene;1,6-dibromo-10,10-dioxothioxanthen-9-one;10,10-dioxo-1,6-bis(N-phenylanilino)thioxanthen-9-one?
The InChIKey is HGIWUEDRCKWZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H26N2O3S.C13H6Br2O3S.C13H12/c40-37-32-25-24-31(38(27-14-5-1-6-15-27)28-16-7-2-8-17-28)26-35(32)43(41,42)34-23-13-22-33(36(34)37)39(29-18-9-3-10-19-29)30-20-11-4-12-21-30;14-7-4-5-8-11(6-7)19(17,18)10-3-1-2-9(15)12(10)13(8)16;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13/h1-26H;1-6H;1-10H,11H2.
What are the key properties of benzylbenzene;1,6-dibromo-10,10-dioxothioxanthen-9-one;10,10-dioxo-1,6-bis(N-phenylanilino)thioxanthen-9-one?
benzylbenzene;1,6-dibromo-10,10-dioxothioxanthen-9-one;10,10-dioxo-1,6-bis(N-phenylanilino)thioxanthen-9-one has a molecular weight of 1149.00 g/mol, XLogP of 15.87, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzylbenzene;1,6-dibromo-10,10-dioxothioxanthen-9-one;10,10-dioxo-1,6-bis(N-phenylanilino)thioxanthen-9-one is sourced from PubChem (CID 158471085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).