benzylbenzene;1,6-bis(N-phenylanilino)thioxanthen-9-one;1,6-dibromothioxanthen-9-one

C63H44Br2N2O2S2 — CID 161294445

IUPACbenzylbenzene;1,6-bis(N-phenylanilino)thioxanthen-9-one;1,6-dibromothioxanthen-9-one
SMILESO=c1c2ccc(Br)cc2sc2cccc(Br)c12.O=c1c2ccc(N(c3ccccc3)c3ccccc3)cc2sc2cccc(N(c3ccccc3)c3ccccc3)c12.c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C37H26N2OS.C13H6Br2OS.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)41-34-23-13-22-33(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)17-10-3-1-2-9(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
InChIKeyVGUCHDKHTRHSPE-UHFFFAOYSA-N
MW1085.00 g/mol
LogP18.57
Rot. Bonds8

About benzylbenzene;1,6-bis(N-phenylanilino)thioxanthen-9-one;1,6-dibromothioxanthen-9-one

benzylbenzene;1,6-bis(N-phenylanilino)thioxanthen-9-one;1,6-dibromothioxanthen-9-one (PubChem CID 161294445) has the molecular formula C63H44Br2N2O2S2 and a molecular weight of 1085.00 g/mol. Its IUPAC name is benzylbenzene;1,6-bis(N-phenylanilino)thioxanthen-9-one;1,6-dibromothioxanthen-9-one.

Molecular Properties

Compound Namebenzylbenzene;1,6-bis(N-phenylanilino)thioxanthen-9-one;1,6-dibromothioxanthen-9-one
PubChem CID161294445
Molecular FormulaC63H44Br2N2O2S2
Molecular Weight1085.00 g/mol
Exact Mass1082.12
IUPAC Namebenzylbenzene;1,6-bis(N-phenylanilino)thioxanthen-9-one;1,6-dibromothioxanthen-9-one
SMILESO=c1c2ccc(Br)cc2sc2cccc(Br)c12.O=c1c2ccc(N(c3ccccc3)c3ccccc3)cc2sc2cccc(N(c3ccccc3)c3ccccc3)c12.c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C37H26N2OS.C13H6Br2OS.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)41-34-23-13-22-33(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)17-10-3-1-2-9(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
InChIKeyVGUCHDKHTRHSPE-UHFFFAOYSA-N
XLogP18.57
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001085.00
LogP ≤ 518.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

1,6-dibromothioxanthen-9-one;prop-1-ene
CID 145444721
N-phenyl-N-[4-[[4-(N-phenylanilino)phenyl]methyl]phenyl]dibenzothiophen-3-amine
CID 168810593
3-N-dibenzothiophen-3-yl-3-N,6-N,6-N-triphenyldibenzofuran-3,6-diamine
CID 146574170
2,6-bis(N-phenylanilino)thioxanthen-9-one
CID 135226634
3-bromodibenzothiophene;iodomethane;molecular fluorine;2-[4-[(4-naphthalen-1-ylphenyl)methyl]phenyl]-3-phenylnaphthalene;N-(4-naphthalen-1-ylphenyl)-N-[4-(3-phenylnaphthalen-2-yl)phenyl]dibenzothiophen-3-amine
CID 158816799
1-N-dibenzofuran-3-yl-7-N,7-N-diphenyl-1-N-(4-phenylphenyl)dibenzothiophene-1,7-diamine
CID 146574153
benzylbenzene;1,6-dibromo-10,10-dioxothioxanthen-9-one;10,10-dioxo-1,6-bis(N-phenylanilino)thioxanthen-9-one
CID 158471085
2-N-dibenzothiophen-2-yl-7-N-naphthalen-1-yl-2-N,7-N-diphenyldibenzothiophene-2,7-diamine;7-N-dibenzothiophen-4-yl-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine;8-N-dibenzothiophen-2-yl-1-N,1-N,8-N-triphenyldibenzothiophene-1,8-diamine
CID 161330703
1-N-dibenzofuran-3-yl-1-N,8-N,8-N-triphenyldibenzothiophene-1,8-diamine
CID 146580399
2-N-dibenzothiophen-1-yl-2-N,7-N-diphenyl-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine;2-N-dibenzothiophen-3-yl-2-N-naphthalen-1-yl-7-N,7-N-diphenyldibenzothiophene-2,7-diamine
CID 159090908
7-N-naphthalen-1-yl-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine
CID 146574134
1-N-dibenzothiophen-3-yl-1-N,8-N,8-N-triphenyldibenzofuran-1,8-diamine
CID 146573630

Frequently Asked Questions

What is the IUPAC name of benzylbenzene;1,6-bis(N-phenylanilino)thioxanthen-9-one;1,6-dibromothioxanthen-9-one?
The IUPAC name of benzylbenzene;1,6-bis(N-phenylanilino)thioxanthen-9-one;1,6-dibromothioxanthen-9-one (CID 161294445) is benzylbenzene;1,6-bis(N-phenylanilino)thioxanthen-9-one;1,6-dibromothioxanthen-9-one.
What is the SMILES notation for benzylbenzene;1,6-bis(N-phenylanilino)thioxanthen-9-one;1,6-dibromothioxanthen-9-one?
The canonical SMILES for benzylbenzene;1,6-bis(N-phenylanilino)thioxanthen-9-one;1,6-dibromothioxanthen-9-one is O=c1c2ccc(Br)cc2sc2cccc(Br)c12.O=c1c2ccc(N(c3ccccc3)c3ccccc3)cc2sc2cccc(N(c3ccccc3)c3ccccc3)c12.c1ccc(Cc2ccccc2)cc1.
What is the InChIKey of benzylbenzene;1,6-bis(N-phenylanilino)thioxanthen-9-one;1,6-dibromothioxanthen-9-one?
The InChIKey is VGUCHDKHTRHSPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H26N2OS.C13H6Br2OS.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)41-34-23-13-22-33(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)17-10-3-1-2-9(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-bis(N-phenylanilino)thioxanthen-9-one;1,6-dibromothioxanthen-9-one?
benzylbenzene;1,6-bis(N-phenylanilino)thioxanthen-9-one;1,6-dibromothioxanthen-9-one has a molecular weight of 1085.00 g/mol, XLogP of 18.57, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzylbenzene;1,6-bis(N-phenylanilino)thioxanthen-9-one;1,6-dibromothioxanthen-9-one is sourced from PubChem (CID 161294445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).