3-(1-deuteriocyclopentyl)-4-[3-(2,4,6-triphenylphenyl)phenyl]-9,9'-spirobi[thioxanthene];2-[2-methyl-5-(2,3,4,5-tetraphenylphenyl)phenyl]spiro[thiochromeno[2,3-d]pyrimidine-5,9'-thioxanthene];8-methyl-9-[4-(2,3,4,6-tetraphenylphenyl)phenyl]spiro[thiochromeno[2,3-d]pyrimidine-5,9'-thioxanthene];9-[4-(2,3,5,6-tetraphenylphenyl)phenyl]spiro[thiochromeno[2,3-b]pyridine-5,9'-thioxanthene];7-(trideuteriomethyl)-6-[4-(2,3,4-triphenylphenyl)phenyl]spiro[thiochromeno[2,3-b]pyrazine-10,9'-thioxanthene];7-(trideuteriomethyl)-6-[4-(2,4,6-triphenylphenyl)phenyl]spiro[thiochromeno[2,3-b]pyrazine-10,9'-thioxanthene]

C348H235N9S12 — CID 160699168

About 3-(1-deuteriocyclopentyl)-4-[3-(2,4,6-triphenylphenyl)phenyl]-9,9'-spirobi[thioxanthene];2-[2-methyl-5-(2,3,4,5-tetraphenylphenyl)phenyl]spiro[thiochromeno[2,3-d]pyrimidine-5,9'-thioxanthene];8-methyl-9-[4-(2,3,4,6-tetraphenylphenyl)phenyl]spiro[thiochromeno[2,3-d]pyrimidine-5,9'-thioxanthene];9-[4-(2,3,5,6-tetraphenylphenyl)phenyl]spiro[thiochromeno[2,3-b]pyridine-5,9'-thioxanthene];7-(trideuteriomethyl)-6-[4-(2,3,4-triphenylphenyl)phenyl]spiro[thiochromeno[2,3-b]pyrazine-10,9'-thioxanthene];7-(trideuteriomethyl)-6-[4-(2,4,6-triphenylphenyl)phenyl]spiro[thiochromeno[2,3-b]pyrazine-10,9'-thioxanthene]

3-(1-deuteriocyclopentyl)-4-[3-(2,4,6-triphenylphenyl)phenyl]-9,9'-spirobi[thioxanthene];2-[2-methyl-5-(2,3,4,5-tetraphenylphenyl)phenyl]spiro[thiochromeno[2,3-d]pyrimidine-5,9'-thioxanthene];8-methyl-9-[4-(2,3,4,6-tetraphenylphenyl)phenyl]spiro[thiochromeno[2,3-d]pyrimidine-5,9'-thioxanthene];9-[4-(2,3,5,6-tetraphenylphenyl)phenyl]spiro[thiochromeno[2,3-b]pyridine-5,9'-thioxanthene];7-(trideuteriomethyl)-6-[4-(2,3,4-triphenylphenyl)phenyl]spiro[thiochromeno[2,3-b]pyrazine-10,9'-thioxanthene];7-(trideuteriomethyl)-6-[4-(2,4,6-triphenylphenyl)phenyl]spiro[thiochromeno[2,3-b]pyrazine-10,9'-thioxanthene] (PubChem CID 160699168) has the molecular formula C348H235N9S12 and a molecular weight of 4934.62 g/mol. Its IUPAC name is 3-(1-deuteriocyclopentyl)-4-[3-(2,4,6-triphenylphenyl)phenyl]-9,9'-spirobi[thioxanthene];2-[2-methyl-5-(2,3,4,5-tetraphenylphenyl)phenyl]spiro[thiochromeno[2,3-d]pyrimidine-5,9'-thioxanthene];8-methyl-9-[4-(2,3,4,6-tetraphenylphenyl)phenyl]spiro[thiochromeno[2,3-d]pyrimidine-5,9'-thioxanthene];9-[4-(2,3,5,6-tetraphenylphenyl)phenyl]spiro[thiochromeno[2,3-b]pyridine-5,9'-thioxanthene];7-(trideuteriomethyl)-6-[4-(2,3,4-triphenylphenyl)phenyl]spiro[thiochromeno[2,3-b]pyrazine-10,9'-thioxanthene];7-(trideuteriomethyl)-6-[4-(2,4,6-triphenylphenyl)phenyl]spiro[thiochromeno[2,3-b]pyrazine-10,9'-thioxanthene].

Molecular Properties

• Compound Name: 3-(1-deuteriocyclopentyl)-4-[3-(2,4,6-triphenylphenyl)phenyl]-9,9'-spirobi[thioxanthene];2-[2-methyl-5-(2,3,4,5-tetraphenylphenyl)phenyl]spiro[thiochromeno[2,3-d]pyrimidine-5,9'-thioxanthene];8-methyl-9-[4-(2,3,4,6-tetraphenylphenyl)phenyl]spiro[thiochromeno[2,3-d]pyrimidine-5,9'-thioxanthene];9-[4-(2,3,5,6-tetraphenylphenyl)phenyl]spiro[thiochromeno[2,3-b]pyridine-5,9'-thioxanthene];7-(trideuteriomethyl)-6-[4-(2,3,4-triphenylphenyl)phenyl]spiro[thiochromeno[2,3-b]pyrazine-10,9'-thioxanthene];7-(trideuteriomethyl)-6-[4-(2,4,6-triphenylphenyl)phenyl]spiro[thiochromeno[2,3-b]pyrazine-10,9'-thioxanthene]
• PubChem CID: 160699168
• Molecular Formula: C348H235N9S12
• Molecular Weight: 4934.62 g/mol
• Exact Mass: 4929.58
• IUPAC Name: 3-(1-deuteriocyclopentyl)-4-[3-(2,4,6-triphenylphenyl)phenyl]-9,9'-spirobi[thioxanthene];2-[2-methyl-5-(2,3,4,5-tetraphenylphenyl)phenyl]spiro[thiochromeno[2,3-d]pyrimidine-5,9'-thioxanthene];8-methyl-9-[4-(2,3,4,6-tetraphenylphenyl)phenyl]spiro[thiochromeno[2,3-d]pyrimidine-5,9'-thioxanthene];9-[4-(2,3,5,6-tetraphenylphenyl)phenyl]spiro[thiochromeno[2,3-b]pyridine-5,9'-thioxanthene];7-(trideuteriomethyl)-6-[4-(2,3,4-triphenylphenyl)phenyl]spiro[thiochromeno[2,3-b]pyrazine-10,9'-thioxanthene];7-(trideuteriomethyl)-6-[4-(2,4,6-triphenylphenyl)phenyl]spiro[thiochromeno[2,3-b]pyrazine-10,9'-thioxanthene]
• SMILES: Cc1ccc(-c2cc(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c2-c2ccccc2)cc1-c1ncc2c(n1)Sc1ccccc1C21c2ccccc2Sc2ccccc21.Cc1ccc2c(c1-c1ccc(-c3c(-c4ccccc4)cc(-c4ccccc4)c(-c4ccccc4)c3-c3ccccc3)cc1)Sc1ncncc1C21c2ccccc2Sc2ccccc21.[2H]C([2H])([2H])c1ccc2c(c1-c1ccc(-c3c(-c4ccccc4)cc(-c4ccccc4)cc3-c3ccccc3)cc1)Sc1nccnc1C21c2ccccc2Sc2ccccc21.[2H]C([2H])([2H])c1ccc2c(c1-c1ccc(-c3ccc(-c4ccccc4)c(-c4ccccc4)c3-c3ccccc3)cc1)Sc1nccnc1C21c2ccccc2Sc2ccccc21.[2H]C1(c2ccc3c(c2-c2cccc(-c4c(-c5ccccc5)cc(-c5ccccc5)cc4-c4ccccc4)c2)Sc2ccccc2C32c3ccccc3Sc3ccccc32)CCCC1.c1ccc(-c2cc(-c3ccccc3)c(-c3ccccc3)c(-c3ccc(-c4cccc5c4Sc4ncccc4C54c5ccccc5Sc5ccccc54)cc3)c2-c2ccccc2)cc1
• InChI: InChI=1S/2C60H40N2S2.C60H39NS2.C60H44S2.2C54H36N2S2/c1-39-34-35-44(47-37-46(40-20-6-2-7-21-40)55(41-22-8-3-9-23-41)57(43-26-12-5-13-27-43)56(47)42-24-10-4-11-25-42)36-45(39)58-61-38-51-59(62-58)64-54-33-19-16-30-50(54)60(51)48-28-14-17-31-52(48)63-53-32-18-15-29-49(53)60;1-39-30-35-50-58(64-59-51(37-61-38-62-59)60(50)48-26-14-16-28-52(48)63-53-29-17-15-27-49(53)60)54(39)44-31-33-45(34-32-44)56-47(41-20-8-3-9-21-41)36-46(40-18-6-2-7-19-40)55(42-22-10-4-11-23-42)57(56)43-24-12-5-13-25-43;1-5-19-40(20-6-1)47-39-48(41-21-7-2-8-22-41)56(44-25-11-4-12-26-44)57(55(47)43-23-9-3-10-24-43)45-36-34-42(35-37-45)46-27-17-30-51-58(46)63-59-52(31-18-38-61-59)60(51)49-28-13-15-32-53(49)62-54-33-16-14-29-50(54)60;1-4-19-40(20-5-1)46-38-48(42-21-6-2-7-22-42)57(49(39-46)43-23-8-3-9-24-43)44-27-18-28-45(37-44)58-47(41-25-10-11-26-41)35-36-53-59(58)62-56-34-17-14-31-52(56)60(53)50-29-12-15-32-54(50)61-55-33-16-13-30-51(55)60;1-35-25-32-45-51(58-53-52(55-33-34-56-53)54(45)43-21-11-13-23-46(43)57-47-24-14-12-22-44(47)54)48(35)40-28-26-37(27-29-40)42-31-30-41(36-15-5-2-6-16-36)49(38-17-7-3-8-18-38)50(42)39-19-9-4-10-20-39;1-35-25-30-46-51(58-53-52(55-31-32-56-53)54(46)44-21-11-13-23-47(44)57-48-24-14-12-22-45(48)54)49(35)39-26-28-40(29-27-39)50-42(37-17-7-3-8-18-37)33-41(36-15-5-2-6-16-36)34-43(50)38-19-9-4-10-20-38/h2*2-38H,1H3;1-39H;1-9,12-24,27-39,41H,10-11,25-26H2;2*2-34H,1H3/i;;;41D;2*1D3
• InChIKey: RQJSFEKEZVADGK-PHWOSRSUSA-N
• XLogP: 94.45
• TPSA: 116.01 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 36
• Heavy Atoms: 369
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4934.62
LogP ≤ 5	94.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 3-(1-deuteriocyclopentyl)-4-[3-(2,4,6-triphenylphenyl)phenyl]-9,9'-spirobi[thioxanthene];2-[2-methyl-5-(2,3,4,5-tetraphenylphenyl)phenyl]spiro[thiochromeno[2,3-d]pyrimidine-5,9'-thioxanthene];8-methyl-9-[4-(2,3,4,6-tetraphenylphenyl)phenyl]spiro[thiochromeno[2,3-d]pyrimidine-5,9'-thioxanthene];9-[4-(2,3,5,6-tetraphenylphenyl)phenyl]spiro[thiochromeno[2,3-b]pyridine-5,9'-thioxanthene];7-(trideuteriomethyl)-6-[4-(2,3,4-triphenylphenyl)phenyl]spiro[thiochromeno[2,3-b]pyrazine-10,9'-thioxanthene];7-(trideuteriomethyl)-6-[4-(2,4,6-triphenylphenyl)phenyl]spiro[thiochromeno[2,3-b]pyrazine-10,9'-thioxanthene]?

The IUPAC name of 3-(1-deuteriocyclopentyl)-4-[3-(2,4,6-triphenylphenyl)phenyl]-9,9'-spirobi[thioxanthene];2-[2-methyl-5-(2,3,4,5-tetraphenylphenyl)phenyl]spiro[thiochromeno[2,3-d]pyrimidine-5,9'-thioxanthene];8-methyl-9-[4-(2,3,4,6-tetraphenylphenyl)phenyl]spiro[thiochromeno[2,3-d]pyrimidine-5,9'-thioxanthene];9-[4-(2,3,5,6-tetraphenylphenyl)phenyl]spiro[thiochromeno[2,3-b]pyridine-5,9'-thioxanthene];7-(trideuteriomethyl)-6-[4-(2,3,4-triphenylphenyl)phenyl]spiro[thiochromeno[2,3-b]pyrazine-10,9'-thioxanthene];7-(trideuteriomethyl)-6-[4-(2,4,6-triphenylphenyl)phenyl]spiro[thiochromeno[2,3-b]pyrazine-10,9'-thioxanthene] (CID 160699168) is 3-(1-deuteriocyclopentyl)-4-[3-(2,4,6-triphenylphenyl)phenyl]-9,9'-spirobi[thioxanthene];2-[2-methyl-5-(2,3,4,5-tetraphenylphenyl)phenyl]spiro[thiochromeno[2,3-d]pyrimidine-5,9'-thioxanthene];8-methyl-9-[4-(2,3,4,6-tetraphenylphenyl)phenyl]spiro[thiochromeno[2,3-d]pyrimidine-5,9'-thioxanthene];9-[4-(2,3,5,6-tetraphenylphenyl)phenyl]spiro[thiochromeno[2,3-b]pyridine-5,9'-thioxanthene];7-(trideuteriomethyl)-6-[4-(2,3,4-triphenylphenyl)phenyl]spiro[thiochromeno[2,3-b]pyrazine-10,9'-thioxanthene];7-(trideuteriomethyl)-6-[4-(2,4,6-triphenylphenyl)phenyl]spiro[thiochromeno[2,3-b]pyrazine-10,9'-thioxanthene].

What is the SMILES notation for 3-(1-deuteriocyclopentyl)-4-[3-(2,4,6-triphenylphenyl)phenyl]-9,9'-spirobi[thioxanthene];2-[2-methyl-5-(2,3,4,5-tetraphenylphenyl)phenyl]spiro[thiochromeno[2,3-d]pyrimidine-5,9'-thioxanthene];8-methyl-9-[4-(2,3,4,6-tetraphenylphenyl)phenyl]spiro[thiochromeno[2,3-d]pyrimidine-5,9'-thioxanthene];9-[4-(2,3,5,6-tetraphenylphenyl)phenyl]spiro[thiochromeno[2,3-b]pyridine-5,9'-thioxanthene];7-(trideuteriomethyl)-6-[4-(2,3,4-triphenylphenyl)phenyl]spiro[thiochromeno[2,3-b]pyrazine-10,9'-thioxanthene];7-(trideuteriomethyl)-6-[4-(2,4,6-triphenylphenyl)phenyl]spiro[thiochromeno[2,3-b]pyrazine-10,9'-thioxanthene]?

The canonical SMILES for 3-(1-deuteriocyclopentyl)-4-[3-(2,4,6-triphenylphenyl)phenyl]-9,9'-spirobi[thioxanthene];2-[2-methyl-5-(2,3,4,5-tetraphenylphenyl)phenyl]spiro[thiochromeno[2,3-d]pyrimidine-5,9'-thioxanthene];8-methyl-9-[4-(2,3,4,6-tetraphenylphenyl)phenyl]spiro[thiochromeno[2,3-d]pyrimidine-5,9'-thioxanthene];9-[4-(2,3,5,6-tetraphenylphenyl)phenyl]spiro[thiochromeno[2,3-b]pyridine-5,9'-thioxanthene];7-(trideuteriomethyl)-6-[4-(2,3,4-triphenylphenyl)phenyl]spiro[thiochromeno[2,3-b]pyrazine-10,9'-thioxanthene];7-(trideuteriomethyl)-6-[4-(2,4,6-triphenylphenyl)phenyl]spiro[thiochromeno[2,3-b]pyrazine-10,9'-thioxanthene] is Cc1ccc(-c2cc(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c2-c2ccccc2)cc1-c1ncc2c(n1)Sc1ccccc1C21c2ccccc2Sc2ccccc21.Cc1ccc2c(c1-c1ccc(-c3c(-c4ccccc4)cc(-c4ccccc4)c(-c4ccccc4)c3-c3ccccc3)cc1)Sc1ncncc1C21c2ccccc2Sc2ccccc21.[2H]C([2H])([2H])c1ccc2c(c1-c1ccc(-c3c(-c4ccccc4)cc(-c4ccccc4)cc3-c3ccccc3)cc1)Sc1nccnc1C21c2ccccc2Sc2ccccc21.[2H]C([2H])([2H])c1ccc2c(c1-c1ccc(-c3ccc(-c4ccccc4)c(-c4ccccc4)c3-c3ccccc3)cc1)Sc1nccnc1C21c2ccccc2Sc2ccccc21.[2H]C1(c2ccc3c(c2-c2cccc(-c4c(-c5ccccc5)cc(-c5ccccc5)cc4-c4ccccc4)c2)Sc2ccccc2C32c3ccccc3Sc3ccccc32)CCCC1.c1ccc(-c2cc(-c3ccccc3)c(-c3ccccc3)c(-c3ccc(-c4cccc5c4Sc4ncccc4C54c5ccccc5Sc5ccccc54)cc3)c2-c2ccccc2)cc1.

What is the InChIKey of 3-(1-deuteriocyclopentyl)-4-[3-(2,4,6-triphenylphenyl)phenyl]-9,9'-spirobi[thioxanthene];2-[2-methyl-5-(2,3,4,5-tetraphenylphenyl)phenyl]spiro[thiochromeno[2,3-d]pyrimidine-5,9'-thioxanthene];8-methyl-9-[4-(2,3,4,6-tetraphenylphenyl)phenyl]spiro[thiochromeno[2,3-d]pyrimidine-5,9'-thioxanthene];9-[4-(2,3,5,6-tetraphenylphenyl)phenyl]spiro[thiochromeno[2,3-b]pyridine-5,9'-thioxanthene];7-(trideuteriomethyl)-6-[4-(2,3,4-triphenylphenyl)phenyl]spiro[thiochromeno[2,3-b]pyrazine-10,9'-thioxanthene];7-(trideuteriomethyl)-6-[4-(2,4,6-triphenylphenyl)phenyl]spiro[thiochromeno[2,3-b]pyrazine-10,9'-thioxanthene]?

The InChIKey is RQJSFEKEZVADGK-PHWOSRSUSA-N. The full InChI is InChI=1S/2C60H40N2S2.C60H39NS2.C60H44S2.2C54H36N2S2/c1-39-34-35-44(47-37-46(40-20-6-2-7-21-40)55(41-22-8-3-9-23-41)57(43-26-12-5-13-27-43)56(47)42-24-10-4-11-25-42)36-45(39)58-61-38-51-59(62-58)64-54-33-19-16-30-50(54)60(51)48-28-14-17-31-52(48)63-53-32-18-15-29-49(53)60;1-39-30-35-50-58(64-59-51(37-61-38-62-59)60(50)48-26-14-16-28-52(48)63-53-29-17-15-27-49(53)60)54(39)44-31-33-45(34-32-44)56-47(41-20-8-3-9-21-41)36-46(40-18-6-2-7-19-40)55(42-22-10-4-11-23-42)57(56)43-24-12-5-13-25-43;1-5-19-40(20-6-1)47-39-48(41-21-7-2-8-22-41)56(44-25-11-4-12-26-44)57(55(47)43-23-9-3-10-24-43)45-36-34-42(35-37-45)46-27-17-30-51-58(46)63-59-52(31-18-38-61-59)60(51)49-28-13-15-32-53(49)62-54-33-16-14-29-50(54)60;1-4-19-40(20-5-1)46-38-48(42-21-6-2-7-22-42)57(49(39-46)43-23-8-3-9-24-43)44-27-18-28-45(37-44)58-47(41-25-10-11-26-41)35-36-53-59(58)62-56-34-17-14-31-52(56)60(53)50-29-12-15-32-54(50)61-55-33-16-13-30-51(55)60;1-35-25-32-45-51(58-53-52(55-33-34-56-53)54(45)43-21-11-13-23-46(43)57-47-24-14-12-22-44(47)54)48(35)40-28-26-37(27-29-40)42-31-30-41(36-15-5-2-6-16-36)49(38-17-7-3-8-18-38)50(42)39-19-9-4-10-20-39;1-35-25-30-46-51(58-53-52(55-31-32-56-53)54(46)44-21-11-13-23-47(44)57-48-24-14-12-22-45(48)54)49(35)39-26-28-40(29-27-39)50-42(37-17-7-3-8-18-37)33-41(36-15-5-2-6-16-36)34-43(50)38-19-9-4-10-20-38/h2*2-38H,1H3;1-39H;1-9,12-24,27-39,41H,10-11,25-26H2;2*2-34H,1H3/i;;;41D;2*1D3.

What are the key properties of 3-(1-deuteriocyclopentyl)-4-[3-(2,4,6-triphenylphenyl)phenyl]-9,9'-spirobi[thioxanthene];2-[2-methyl-5-(2,3,4,5-tetraphenylphenyl)phenyl]spiro[thiochromeno[2,3-d]pyrimidine-5,9'-thioxanthene];8-methyl-9-[4-(2,3,4,6-tetraphenylphenyl)phenyl]spiro[thiochromeno[2,3-d]pyrimidine-5,9'-thioxanthene];9-[4-(2,3,5,6-tetraphenylphenyl)phenyl]spiro[thiochromeno[2,3-b]pyridine-5,9'-thioxanthene];7-(trideuteriomethyl)-6-[4-(2,3,4-triphenylphenyl)phenyl]spiro[thiochromeno[2,3-b]pyrazine-10,9'-thioxanthene];7-(trideuteriomethyl)-6-[4-(2,4,6-triphenylphenyl)phenyl]spiro[thiochromeno[2,3-b]pyrazine-10,9'-thioxanthene]?

3-(1-deuteriocyclopentyl)-4-[3-(2,4,6-triphenylphenyl)phenyl]-9,9'-spirobi[thioxanthene];2-[2-methyl-5-(2,3,4,5-tetraphenylphenyl)phenyl]spiro[thiochromeno[2,3-d]pyrimidine-5,9'-thioxanthene];8-methyl-9-[4-(2,3,4,6-tetraphenylphenyl)phenyl]spiro[thiochromeno[2,3-d]pyrimidine-5,9'-thioxanthene];9-[4-(2,3,5,6-tetraphenylphenyl)phenyl]spiro[thiochromeno[2,3-b]pyridine-5,9'-thioxanthene];7-(trideuteriomethyl)-6-[4-(2,3,4-triphenylphenyl)phenyl]spiro[thiochromeno[2,3-b]pyrazine-10,9'-thioxanthene];7-(trideuteriomethyl)-6-[4-(2,4,6-triphenylphenyl)phenyl]spiro[thiochromeno[2,3-b]pyrazine-10,9'-thioxanthene] has a molecular weight of 4934.62 g/mol, XLogP of 94.45, 36 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-deuteriocyclopentyl)-4-[3-(2,4,6-triphenylphenyl)phenyl]-9,9'-spirobi[thioxanthene];2-[2-methyl-5-(2,3,4,5-tetraphenylphenyl)phenyl]spiro[thiochromeno[2,3-d]pyrimidine-5,9'-thioxanthene];8-methyl-9-[4-(2,3,4,6-tetraphenylphenyl)phenyl]spiro[thiochromeno[2,3-d]pyrimidine-5,9'-thioxanthene];9-[4-(2,3,5,6-tetraphenylphenyl)phenyl]spiro[thiochromeno[2,3-b]pyridine-5,9'-thioxanthene];7-(trideuteriomethyl)-6-[4-(2,3,4-triphenylphenyl)phenyl]spiro[thiochromeno[2,3-b]pyrazine-10,9'-thioxanthene];7-(trideuteriomethyl)-6-[4-(2,4,6-triphenylphenyl)phenyl]spiro[thiochromeno[2,3-b]pyrazine-10,9'-thioxanthene] is sourced from PubChem (CID 160699168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).