2,8-bis(diphenylphosphoryl)dibenzothiophene;3,7-bis(4-fluorophenyl)-11-(4-methylphenyl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene;2,5-diphenyl-1,3,4-oxadiazole;diphenyl-(4-pyridin-4-ylphenyl)borane;4-(3,5-dipyridin-4-ylphenyl)-2-methyl-6-(3-phenyl-5-pyridin-4-ylphenyl)pyrimidine;ethane;4-methylpyridine;toluene

C181H207BF2N16O3P2S — CID 159719626

IUPAC2,8-bis(diphenylphosphoryl)dibenzothiophene;3,7-bis(4-fluorophenyl)-11-(4-methylphenyl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene;2,5-diphenyl-1,3,4-oxadiazole;diphenyl-(4-pyridin-4-ylphenyl)borane;4-(3,5-dipyridin-4-ylphenyl)-2-methyl-6-(3-phenyl-5-pyridin-4-ylphenyl)pyrimidine;ethane;4-methylpyridine;toluene
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccc(C2=NC3=NC(c4ccc(F)cc4)=NC4=NC(c5ccc(F)cc5)=NC(=N2)N34)cc1.Cc1ccccc1.Cc1ccncc1.Cc1nc(-c2cc(-c3ccccc3)cc(-c3ccncc3)c2)cc(-c2cc(-c3ccncc3)cc(-c3ccncc3)c2)n1.O=P(c1ccccc1)(c1ccccc1)c1ccc2sc3ccc(P(=O)(c4ccccc4)c4ccccc4)cc3c2c1.c1ccc(-c2nnc(-c3ccccc3)o2)cc1.c1ccc(B(c2ccccc2)c2ccc(-c3ccncc3)cc2)cc1
InChIInChI=1S/C38H27N5.C36H26O2P2S.C25H15F2N7.C23H18BN.C14H10N2O.C7H8.C6H7N.16C2H6/c1-26-42-37(35-21-31(27-5-3-2-4-6-27)19-32(22-35)28-7-13-39-14-8-28)25-38(43-26)36-23-33(29-9-15-40-16-10-29)20-34(24-36)30-11-17-41-18-12-30;37-39(27-13-5-1-6-14-27,28-15-7-2-8-16-28)31-21-23-35-33(25-31)34-26-32(22-24-36(34)41-35)40(38,29-17-9-3-10-18-29)30-19-11-4-12-20-30;1-14-2-4-15(5-3-14)20-28-23-30-21(16-6-10-18(26)11-7-16)32-25-33-22(31-24(29-20)34(23)25)17-8-12-19(27)13-9-17;1-3-7-21(8-4-1)24(22-9-5-2-6-10-22)23-13-11-19(12-14-23)20-15-17-25-18-16-20;1-3-7-11(8-4-1)13-15-16-14(17-13)12-9-5-2-6-10-12;1-7-5-3-2-4-6-7;1-6-2-4-7-5-3-6;16*1-2/h2-25H,1H3;1-26H;2-13H,1H3;1-18H;1-10H;2-6H,1H3;2-5H,1H3;16*1-2H3
InChIKeyMZWFPEVJEYNDSD-UHFFFAOYSA-N
MW2797.58 g/mol
LogP47.10
Rot. Bonds21

About 2,8-bis(diphenylphosphoryl)dibenzothiophene;3,7-bis(4-fluorophenyl)-11-(4-methylphenyl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene;2,5-diphenyl-1,3,4-oxadiazole;diphenyl-(4-pyridin-4-ylphenyl)borane;4-(3,5-dipyridin-4-ylphenyl)-2-methyl-6-(3-phenyl-5-pyridin-4-ylphenyl)pyrimidine;ethane;4-methylpyridine;toluene

2,8-bis(diphenylphosphoryl)dibenzothiophene;3,7-bis(4-fluorophenyl)-11-(4-methylphenyl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene;2,5-diphenyl-1,3,4-oxadiazole;diphenyl-(4-pyridin-4-ylphenyl)borane;4-(3,5-dipyridin-4-ylphenyl)-2-methyl-6-(3-phenyl-5-pyridin-4-ylphenyl)pyrimidine;ethane;4-methylpyridine;toluene (PubChem CID 159719626) has the molecular formula C181H207BF2N16O3P2S and a molecular weight of 2797.58 g/mol. Its IUPAC name is 2,8-bis(diphenylphosphoryl)dibenzothiophene;3,7-bis(4-fluorophenyl)-11-(4-methylphenyl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene;2,5-diphenyl-1,3,4-oxadiazole;diphenyl-(4-pyridin-4-ylphenyl)borane;4-(3,5-dipyridin-4-ylphenyl)-2-methyl-6-(3-phenyl-5-pyridin-4-ylphenyl)pyrimidine;ethane;4-methylpyridine;toluene.

Molecular Properties

Compound Name2,8-bis(diphenylphosphoryl)dibenzothiophene;3,7-bis(4-fluorophenyl)-11-(4-methylphenyl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene;2,5-diphenyl-1,3,4-oxadiazole;diphenyl-(4-pyridin-4-ylphenyl)borane;4-(3,5-dipyridin-4-ylphenyl)-2-methyl-6-(3-phenyl-5-pyridin-4-ylphenyl)pyrimidine;ethane;4-methylpyridine;toluene
PubChem CID159719626
Molecular FormulaC181H207BF2N16O3P2S
Molecular Weight2797.58 g/mol
Exact Mass2795.58
IUPAC Name2,8-bis(diphenylphosphoryl)dibenzothiophene;3,7-bis(4-fluorophenyl)-11-(4-methylphenyl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene;2,5-diphenyl-1,3,4-oxadiazole;diphenyl-(4-pyridin-4-ylphenyl)borane;4-(3,5-dipyridin-4-ylphenyl)-2-methyl-6-(3-phenyl-5-pyridin-4-ylphenyl)pyrimidine;ethane;4-methylpyridine;toluene
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccc(C2=NC3=NC(c4ccc(F)cc4)=NC4=NC(c5ccc(F)cc5)=NC(=N2)N34)cc1.Cc1ccccc1.Cc1ccncc1.Cc1nc(-c2cc(-c3ccccc3)cc(-c3ccncc3)c2)cc(-c2cc(-c3ccncc3)cc(-c3ccncc3)c2)n1.O=P(c1ccccc1)(c1ccccc1)c1ccc2sc3ccc(P(=O)(c4ccccc4)c4ccccc4)cc3c2c1.c1ccc(-c2nnc(-c3ccccc3)o2)cc1.c1ccc(B(c2ccccc2)c2ccc(-c3ccncc3)cc2)cc1
InChIInChI=1S/C38H27N5.C36H26O2P2S.C25H15F2N7.C23H18BN.C14H10N2O.C7H8.C6H7N.16C2H6/c1-26-42-37(35-21-31(27-5-3-2-4-6-27)19-32(22-35)28-7-13-39-14-8-28)25-38(43-26)36-23-33(29-9-15-40-16-10-29)20-34(24-36)30-11-17-41-18-12-30;37-39(27-13-5-1-6-14-27,28-15-7-2-8-16-28)31-21-23-35-33(25-31)34-26-32(22-24-36(34)41-35)40(38,29-17-9-3-10-18-29)30-19-11-4-12-20-30;1-14-2-4-15(5-3-14)20-28-23-30-21(16-6-10-18(26)11-7-16)32-25-33-22(31-24(29-20)34(23)25)17-8-12-19(27)13-9-17;1-3-7-21(8-4-1)24(22-9-5-2-6-10-22)23-13-11-19(12-14-23)20-15-17-25-18-16-20;1-3-7-11(8-4-1)13-15-16-14(17-13)12-9-5-2-6-10-12;1-7-5-3-2-4-6-7;1-6-2-4-7-5-3-6;16*1-2/h2-25H,1H3;1-26H;2-13H,1H3;1-18H;1-10H;2-6H,1H3;2-5H,1H3;16*1-2H3
InChIKeyMZWFPEVJEYNDSD-UHFFFAOYSA-N
XLogP47.10
TPSA240.69 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds21
Heavy Atoms206
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002797.58
LogP ≤ 547.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 2,8-bis(diphenylphosphoryl)dibenzothiophene;3,7-bis(4-fluorophenyl)-11-(4-methylphenyl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene;2,5-diphenyl-1,3,4-oxadiazole;diphenyl-(4-pyridin-4-ylphenyl)borane;4-(3,5-dipyridin-4-ylphenyl)-2-methyl-6-(3-phenyl-5-pyridin-4-ylphenyl)pyrimidine;ethane;4-methylpyridine;toluene with MolForge

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Related Compounds

4,6-Bis(3,5-dipyridin-3-ylphenyl)-2-methylpyrimidine;2-(4-tert-butylphenyl)-5-(4-phenylphenyl)-1,3,4-oxadiazole;1-(3,5-diphenylphenyl)sulfonyl-3,5-diphenylbenzene;3-[3-[3-(3-phenylphenyl)-5-(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine
CID 157375166
3,4-Dimethyl-5-phenyl-1,2,4-triazole;1-methyl-4-phenylbenzene;2-methyl-6-phenylnaphthalene;2-methyl-5-phenyl-1,3,4-oxadiazole;2-methyl-5-phenylpyridine;3-(4-methylphenyl)pyridine;2-(4-methylphenyl)pyrimidine;2-methyl-5-phenylpyrimidine;2-methyl-5-phenyl-1,3,4-thiadiazole;2-methyl-5-phenylthiophene;6-methyl-3-phenyl-1,2,4-triazine;2-methyl-5-pyridin-2-ylpyridine;2-methyl-5-pyridin-2-ylpyrimidine;2-methyl-5-pyrimidin-2-ylpyrimidine
CID 158649675
2-(2,5-Difluoro-4-propan-2-ylphenyl)-5-propyl-1,3,4-oxadiazole;bis(2-(2,5-difluoro-4-propan-2-ylphenyl)pyrimidine);2-(2-fluoro-4-propan-2-ylphenyl)-5-propyl-1,3,4-oxadiazole;2-(3-fluoro-4-propan-2-ylphenyl)-5-propyl-1,3,4-oxadiazole;2-(3-fluoro-4-propan-2-ylphenyl)pyrimidine;methane;2-(4-propan-2-ylphenyl)pyrimidine;2-(6-propan-2-yl-3-pyridinyl)pyrimidine;2-propan-2-yl-5-pyrimidin-2-yl-1,3-thiazole
CID 160112212
2,8-Bis(diphenylphosphoryl)dibenzothiophene;3-[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine;2,4-bis(3-pyridin-3-ylphenyl)-6-(3-pyridin-4-ylphenyl)-1,3,5-triazine;2-(4-tert-butylphenyl)-5-(4-phenylphenyl)-1,3,4-oxadiazole;2-diphenylphosphoryl-9,9'-spirobi[fluorene]
CID 161286789
5-Bromo-2-propan-2-ylpyrimidine;5-ethenyl-2-propan-2-ylpyrimidine;5-fluoro-2-propan-2-ylpyrimidine;methane;3-methylbutan-2-one;3-methylbut-1-ynylbenzene;2-(3-methylbut-1-ynyl)pyrimidine;4-methylpent-1-ene;2-methyl-5-(4-propan-2-ylphenyl)-1,3,4-oxadiazole;bis(5-methyl-2-(4-propan-2-ylphenyl)pyridine);molecular hydrogen;2-propan-2-ylpyridine;2-(6-propan-2-yl-3-pyridinyl)pyrimidine;2-propan-2-ylpyrimidine;3-propan-2-ylthiophene
CID 161464515

Frequently Asked Questions

What is the IUPAC name of 2,8-bis(diphenylphosphoryl)dibenzothiophene;3,7-bis(4-fluorophenyl)-11-(4-methylphenyl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene;2,5-diphenyl-1,3,4-oxadiazole;diphenyl-(4-pyridin-4-ylphenyl)borane;4-(3,5-dipyridin-4-ylphenyl)-2-methyl-6-(3-phenyl-5-pyridin-4-ylphenyl)pyrimidine;ethane;4-methylpyridine;toluene?
The IUPAC name of 2,8-bis(diphenylphosphoryl)dibenzothiophene;3,7-bis(4-fluorophenyl)-11-(4-methylphenyl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene;2,5-diphenyl-1,3,4-oxadiazole;diphenyl-(4-pyridin-4-ylphenyl)borane;4-(3,5-dipyridin-4-ylphenyl)-2-methyl-6-(3-phenyl-5-pyridin-4-ylphenyl)pyrimidine;ethane;4-methylpyridine;toluene (CID 159719626) is 2,8-bis(diphenylphosphoryl)dibenzothiophene;3,7-bis(4-fluorophenyl)-11-(4-methylphenyl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene;2,5-diphenyl-1,3,4-oxadiazole;diphenyl-(4-pyridin-4-ylphenyl)borane;4-(3,5-dipyridin-4-ylphenyl)-2-methyl-6-(3-phenyl-5-pyridin-4-ylphenyl)pyrimidine;ethane;4-methylpyridine;toluene.
What is the SMILES notation for 2,8-bis(diphenylphosphoryl)dibenzothiophene;3,7-bis(4-fluorophenyl)-11-(4-methylphenyl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene;2,5-diphenyl-1,3,4-oxadiazole;diphenyl-(4-pyridin-4-ylphenyl)borane;4-(3,5-dipyridin-4-ylphenyl)-2-methyl-6-(3-phenyl-5-pyridin-4-ylphenyl)pyrimidine;ethane;4-methylpyridine;toluene?
The canonical SMILES for 2,8-bis(diphenylphosphoryl)dibenzothiophene;3,7-bis(4-fluorophenyl)-11-(4-methylphenyl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene;2,5-diphenyl-1,3,4-oxadiazole;diphenyl-(4-pyridin-4-ylphenyl)borane;4-(3,5-dipyridin-4-ylphenyl)-2-methyl-6-(3-phenyl-5-pyridin-4-ylphenyl)pyrimidine;ethane;4-methylpyridine;toluene is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccc(C2=NC3=NC(c4ccc(F)cc4)=NC4=NC(c5ccc(F)cc5)=NC(=N2)N34)cc1.Cc1ccccc1.Cc1ccncc1.Cc1nc(-c2cc(-c3ccccc3)cc(-c3ccncc3)c2)cc(-c2cc(-c3ccncc3)cc(-c3ccncc3)c2)n1.O=P(c1ccccc1)(c1ccccc1)c1ccc2sc3ccc(P(=O)(c4ccccc4)c4ccccc4)cc3c2c1.c1ccc(-c2nnc(-c3ccccc3)o2)cc1.c1ccc(B(c2ccccc2)c2ccc(-c3ccncc3)cc2)cc1.
What is the InChIKey of 2,8-bis(diphenylphosphoryl)dibenzothiophene;3,7-bis(4-fluorophenyl)-11-(4-methylphenyl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene;2,5-diphenyl-1,3,4-oxadiazole;diphenyl-(4-pyridin-4-ylphenyl)borane;4-(3,5-dipyridin-4-ylphenyl)-2-methyl-6-(3-phenyl-5-pyridin-4-ylphenyl)pyrimidine;ethane;4-methylpyridine;toluene?
The InChIKey is MZWFPEVJEYNDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H27N5.C36H26O2P2S.C25H15F2N7.C23H18BN.C14H10N2O.C7H8.C6H7N.16C2H6/c1-26-42-37(35-21-31(27-5-3-2-4-6-27)19-32(22-35)28-7-13-39-14-8-28)25-38(43-26)36-23-33(29-9-15-40-16-10-29)20-34(24-36)30-11-17-41-18-12-30;37-39(27-13-5-1-6-14-27,28-15-7-2-8-16-28)31-21-23-35-33(25-31)34-26-32(22-24-36(34)41-35)40(38,29-17-9-3-10-18-29)30-19-11-4-12-20-30;1-14-2-4-15(5-3-14)20-28-23-30-21(16-6-10-18(26)11-7-16)32-25-33-22(31-24(29-20)34(23)25)17-8-12-19(27)13-9-17;1-3-7-21(8-4-1)24(22-9-5-2-6-10-22)23-13-11-19(12-14-23)20-15-17-25-18-16-20;1-3-7-11(8-4-1)13-15-16-14(17-13)12-9-5-2-6-10-12;1-7-5-3-2-4-6-7;1-6-2-4-7-5-3-6;16*1-2/h2-25H,1H3;1-26H;2-13H,1H3;1-18H;1-10H;2-6H,1H3;2-5H,1H3;16*1-2H3.
What are the key properties of 2,8-bis(diphenylphosphoryl)dibenzothiophene;3,7-bis(4-fluorophenyl)-11-(4-methylphenyl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene;2,5-diphenyl-1,3,4-oxadiazole;diphenyl-(4-pyridin-4-ylphenyl)borane;4-(3,5-dipyridin-4-ylphenyl)-2-methyl-6-(3-phenyl-5-pyridin-4-ylphenyl)pyrimidine;ethane;4-methylpyridine;toluene?
2,8-bis(diphenylphosphoryl)dibenzothiophene;3,7-bis(4-fluorophenyl)-11-(4-methylphenyl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene;2,5-diphenyl-1,3,4-oxadiazole;diphenyl-(4-pyridin-4-ylphenyl)borane;4-(3,5-dipyridin-4-ylphenyl)-2-methyl-6-(3-phenyl-5-pyridin-4-ylphenyl)pyrimidine;ethane;4-methylpyridine;toluene has a molecular weight of 2797.58 g/mol, XLogP of 47.10, 21 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-bis(diphenylphosphoryl)dibenzothiophene;3,7-bis(4-fluorophenyl)-11-(4-methylphenyl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene;2,5-diphenyl-1,3,4-oxadiazole;diphenyl-(4-pyridin-4-ylphenyl)borane;4-(3,5-dipyridin-4-ylphenyl)-2-methyl-6-(3-phenyl-5-pyridin-4-ylphenyl)pyrimidine;ethane;4-methylpyridine;toluene is sourced from PubChem (CID 159719626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).