2,6-bis[4-(N-phenylanilino)phenyl]thioxanthen-9-one;2,6-dibromothioxanthen-9-one;N,N-diphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

C86H66BBr2N3O4S2 — CID 157209592

IUPAC2,6-bis[4-(N-phenylanilino)phenyl]thioxanthen-9-one;2,6-dibromothioxanthen-9-one;N,N-diphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCC1(C)OB(c2ccc(N(c3ccccc3)c3ccccc3)cc2)OC1(C)C.O=c1c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2sc2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc12.O=c1c2ccc(Br)cc2sc2ccc(Br)cc12
InChIInChI=1S/C49H34N2OS.C24H26BNO2.C13H6Br2OS/c52-49-45-31-25-38(36-23-29-44(30-24-36)51(41-17-9-3-10-18-41)42-19-11-4-12-20-42)34-48(45)53-47-32-26-37(33-46(47)49)35-21-27-43(28-22-35)50(39-13-5-1-6-14-39)40-15-7-2-8-16-40;1-23(2)24(3,4)28-25(27-23)19-15-17-22(18-16-19)26(20-11-7-5-8-12-20)21-13-9-6-10-14-21;14-7-2-4-11-10(5-7)13(16)9-3-1-8(15)6-12(9)17-11/h1-34H;5-18H,1-4H3;1-6H
InChIKeyARSWPEKQHACSAJ-UHFFFAOYSA-N
MW1440.24 g/mol
LogP24.08
Rot. Bonds12

About 2,6-bis[4-(N-phenylanilino)phenyl]thioxanthen-9-one;2,6-dibromothioxanthen-9-one;N,N-diphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

2,6-bis[4-(N-phenylanilino)phenyl]thioxanthen-9-one;2,6-dibromothioxanthen-9-one;N,N-diphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 157209592) has the molecular formula C86H66BBr2N3O4S2 and a molecular weight of 1440.24 g/mol. Its IUPAC name is 2,6-bis[4-(N-phenylanilino)phenyl]thioxanthen-9-one;2,6-dibromothioxanthen-9-one;N,N-diphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

Compound Name2,6-bis[4-(N-phenylanilino)phenyl]thioxanthen-9-one;2,6-dibromothioxanthen-9-one;N,N-diphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
PubChem CID157209592
Molecular FormulaC86H66BBr2N3O4S2
Molecular Weight1440.24 g/mol
Exact Mass1437.30
IUPAC Name2,6-bis[4-(N-phenylanilino)phenyl]thioxanthen-9-one;2,6-dibromothioxanthen-9-one;N,N-diphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCC1(C)OB(c2ccc(N(c3ccccc3)c3ccccc3)cc2)OC1(C)C.O=c1c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2sc2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc12.O=c1c2ccc(Br)cc2sc2ccc(Br)cc12
InChIInChI=1S/C49H34N2OS.C24H26BNO2.C13H6Br2OS/c52-49-45-31-25-38(36-23-29-44(30-24-36)51(41-17-9-3-10-18-41)42-19-11-4-12-20-42)34-48(45)53-47-32-26-37(33-46(47)49)35-21-27-43(28-22-35)50(39-13-5-1-6-14-39)40-15-7-2-8-16-40;1-23(2)24(3,4)28-25(27-23)19-15-17-22(18-16-19)26(20-11-7-5-8-12-20)21-13-9-6-10-14-21;14-7-2-4-11-10(5-7)13(16)9-3-1-8(15)6-12(9)17-11/h1-34H;5-18H,1-4H3;1-6H
InChIKeyARSWPEKQHACSAJ-UHFFFAOYSA-N
XLogP24.08
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001440.24
LogP ≤ 524.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thioxanthen-9-one
CID 144622595
2-bromo-7-phenylthioxanthen-9-one
CID 123137766
bis[bis(phosphanyl)phosphanyl]-[bis(phosphanyl)phosphanyl-[diphosphanyl(phosphanyl)phosphanyl]phosphanyl]phosphane;2-bromothioxanthen-9-one;2-(4-carbazol-9-ylphenyl)thioxanthen-9-one;9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole
CID 160811691
N-phenyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-2-amine
CID 170899947
N,N-bis(4-phenylphenyl)-3-[3-phenyl-5-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;N,N-bis(4-phenylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;N,N-bis(4-phenylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1,3-dibromo-5-phenylbenzene
CID 159713741
N,N-bis(4-phenylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;2-bromo-6-naphthalen-1-ylnaphthalene;N-[4-(6-naphthalen-1-ylnaphthalen-2-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 157345966
3-(8-bromodibenzothiophen-2-yl)-9-phenylcarbazole;9-phenyl-3-[8-[8-(9-phenylcarbazol-3-yl)dibenzothiophen-2-yl]dibenzothiophen-2-yl]carbazole;9-phenyl-3-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-yl]carbazole
CID 159896388
2,6-bis(N-phenylanilino)thioxanthen-9-one
CID 135226634
CID 158956097
CID 158956097
N,N-bis(4-methylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;N-(4-bromophenyl)-4-methyl-N-(4-methylphenyl)aniline;N-[4-(3-bromophenyl)phenyl]-4-methyl-N-(4-methylphenyl)aniline;4-methyl-N-[4-[3-[[3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]-diphenylsilyl]phenyl]phenyl]-N-(4-methylphenyl)aniline;4-methyl-N-(4-methylphenyl)-N-phenylaniline
CID 161419120
bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[diphosphanyl(phosphanyl)phosphanyl]phosphanyl]phosphane;2-bromothioxanthen-9-one;2-[4-(9,9-dimethylacridin-10-yl)phenyl]thioxanthen-9-one;9,9-dimethyl-10-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acridine
CID 161179277
2-(3-dibenzothiophen-3-yl-5-phenylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 142567972

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[4-(N-phenylanilino)phenyl]thioxanthen-9-one;2,6-dibromothioxanthen-9-one;N,N-diphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The IUPAC name of 2,6-bis[4-(N-phenylanilino)phenyl]thioxanthen-9-one;2,6-dibromothioxanthen-9-one;N,N-diphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 157209592) is 2,6-bis[4-(N-phenylanilino)phenyl]thioxanthen-9-one;2,6-dibromothioxanthen-9-one;N,N-diphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.
What is the SMILES notation for 2,6-bis[4-(N-phenylanilino)phenyl]thioxanthen-9-one;2,6-dibromothioxanthen-9-one;N,N-diphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The canonical SMILES for 2,6-bis[4-(N-phenylanilino)phenyl]thioxanthen-9-one;2,6-dibromothioxanthen-9-one;N,N-diphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is CC1(C)OB(c2ccc(N(c3ccccc3)c3ccccc3)cc2)OC1(C)C.O=c1c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2sc2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc12.O=c1c2ccc(Br)cc2sc2ccc(Br)cc12.
What is the InChIKey of 2,6-bis[4-(N-phenylanilino)phenyl]thioxanthen-9-one;2,6-dibromothioxanthen-9-one;N,N-diphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The InChIKey is ARSWPEKQHACSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H34N2OS.C24H26BNO2.C13H6Br2OS/c52-49-45-31-25-38(36-23-29-44(30-24-36)51(41-17-9-3-10-18-41)42-19-11-4-12-20-42)34-48(45)53-47-32-26-37(33-46(47)49)35-21-27-43(28-22-35)50(39-13-5-1-6-14-39)40-15-7-2-8-16-40;1-23(2)24(3,4)28-25(27-23)19-15-17-22(18-16-19)26(20-11-7-5-8-12-20)21-13-9-6-10-14-21;14-7-2-4-11-10(5-7)13(16)9-3-1-8(15)6-12(9)17-11/h1-34H;5-18H,1-4H3;1-6H.
What are the key properties of 2,6-bis[4-(N-phenylanilino)phenyl]thioxanthen-9-one;2,6-dibromothioxanthen-9-one;N,N-diphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
2,6-bis[4-(N-phenylanilino)phenyl]thioxanthen-9-one;2,6-dibromothioxanthen-9-one;N,N-diphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 1440.24 g/mol, XLogP of 24.08, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[4-(N-phenylanilino)phenyl]thioxanthen-9-one;2,6-dibromothioxanthen-9-one;N,N-diphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 157209592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).