tris(5-[4-[[(1R)-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazolidin-3-one);tris(5-[4-[[(1R)-4-[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazolidin-3-one)

C180H201N9O30S6 — CID 162225065

IUPACtris(5-[4-[[(1R)-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazolidin-3-one);tris(5-[4-[[(1R)-4-[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazolidin-3-one)
SMILESCc1cc(OCCC(C)(C)O)cc(C)c1-c1cccc2c1CC[C@H]2Oc1ccc(C2CC(=O)NS2=O)cc1.Cc1cc(OCCC(C)(C)O)cc(C)c1-c1cccc2c1CC[C@H]2Oc1ccc(C2CC(=O)NS2=O)cc1.Cc1cc(OCCC(C)(C)O)cc(C)c1-c1cccc2c1CC[C@H]2Oc1ccc(C2CC(=O)NS2=O)cc1.Cc1nc(OCCC(C)(C)O)ccc1-c1cccc2c1CC[C@H]2Oc1ccc(C2CC(=O)NS2=O)cc1.Cc1nc(OCCC(C)(C)O)ccc1-c1cccc2c1CC[C@H]2Oc1ccc(C2CC(=O)NS2=O)cc1.Cc1nc(OCCC(C)(C)O)ccc1-c1cccc2c1CC[C@H]2Oc1ccc(C2CC(=O)NS2=O)cc1
InChIInChI=1S/3C31H35NO5S.3C29H32N2O5S/c3*1-19-16-23(36-15-14-31(3,4)34)17-20(2)30(19)26-7-5-6-25-24(26)12-13-27(25)37-22-10-8-21(9-11-22)28-18-29(33)32-38(28)35;3*1-18-21(12-14-28(30-18)35-16-15-29(2,3)33)22-5-4-6-24-23(22)11-13-25(24)36-20-9-7-19(8-10-20)26-17-27(32)31-37(26)34/h3*5-11,16-17,27-28,34H,12-15,18H2,1-4H3,(H,32,33);3*4-10,12,14,25-26,33H,11,13,15-17H2,1-3H3,(H,31,32)/t3*27-,28?,38?;3*25-,26?,37?/m111111/s1
InChIKeyZUQJRECNBOPVPG-QVOMBOHPSA-N
MW3163.02 g/mol
LogP32.07
Rot. Bonds48

About tris(5-[4-[[(1R)-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazolidin-3-one);tris(5-[4-[[(1R)-4-[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazolidin-3-one)

tris(5-[4-[[(1R)-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazolidin-3-one);tris(5-[4-[[(1R)-4-[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazolidin-3-one) (PubChem CID 162225065) has the molecular formula C180H201N9O30S6 and a molecular weight of 3163.02 g/mol. Its IUPAC name is tris(5-[4-[[(1R)-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazolidin-3-one);tris(5-[4-[[(1R)-4-[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazolidin-3-one).

Molecular Properties

Compound Nametris(5-[4-[[(1R)-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazolidin-3-one);tris(5-[4-[[(1R)-4-[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazolidin-3-one)
PubChem CID162225065
Molecular FormulaC180H201N9O30S6
Molecular Weight3163.02 g/mol
Exact Mass3160.28
IUPAC Nametris(5-[4-[[(1R)-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazolidin-3-one);tris(5-[4-[[(1R)-4-[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazolidin-3-one)
SMILESCc1cc(OCCC(C)(C)O)cc(C)c1-c1cccc2c1CC[C@H]2Oc1ccc(C2CC(=O)NS2=O)cc1.Cc1cc(OCCC(C)(C)O)cc(C)c1-c1cccc2c1CC[C@H]2Oc1ccc(C2CC(=O)NS2=O)cc1.Cc1cc(OCCC(C)(C)O)cc(C)c1-c1cccc2c1CC[C@H]2Oc1ccc(C2CC(=O)NS2=O)cc1.Cc1nc(OCCC(C)(C)O)ccc1-c1cccc2c1CC[C@H]2Oc1ccc(C2CC(=O)NS2=O)cc1.Cc1nc(OCCC(C)(C)O)ccc1-c1cccc2c1CC[C@H]2Oc1ccc(C2CC(=O)NS2=O)cc1.Cc1nc(OCCC(C)(C)O)ccc1-c1cccc2c1CC[C@H]2Oc1ccc(C2CC(=O)NS2=O)cc1
InChIInChI=1S/3C31H35NO5S.3C29H32N2O5S/c3*1-19-16-23(36-15-14-31(3,4)34)17-20(2)30(19)26-7-5-6-25-24(26)12-13-27(25)37-22-10-8-21(9-11-22)28-18-29(33)32-38(28)35;3*1-18-21(12-14-28(30-18)35-16-15-29(2,3)33)22-5-4-6-24-23(22)11-13-25(24)36-20-9-7-19(8-10-20)26-17-27(32)31-37(26)34/h3*5-11,16-17,27-28,34H,12-15,18H2,1-4H3,(H,32,33);3*4-10,12,14,25-26,33H,11,13,15-17H2,1-3H3,(H,31,32)/t3*27-,28?,38?;3*25-,26?,37?/m111111/s1
InChIKeyZUQJRECNBOPVPG-QVOMBOHPSA-N
XLogP32.07
TPSA547.83 Ų
H-Bond Donors12
H-Bond Acceptors33
Rotatable Bonds48
Heavy Atoms225
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003163.02
LogP ≤ 532.07
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1033

Analyze tris(5-[4-[[(1R)-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazolidin-3-one);tris(5-[4-[[(1R)-4-[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazolidin-3-one) with MolForge

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Frequently Asked Questions

What is the IUPAC name of tris(5-[4-[[(1R)-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazolidin-3-one);tris(5-[4-[[(1R)-4-[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazolidin-3-one)?
The IUPAC name of tris(5-[4-[[(1R)-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazolidin-3-one);tris(5-[4-[[(1R)-4-[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazolidin-3-one) (CID 162225065) is tris(5-[4-[[(1R)-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazolidin-3-one);tris(5-[4-[[(1R)-4-[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazolidin-3-one).
What is the SMILES notation for tris(5-[4-[[(1R)-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazolidin-3-one);tris(5-[4-[[(1R)-4-[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazolidin-3-one)?
The canonical SMILES for tris(5-[4-[[(1R)-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazolidin-3-one);tris(5-[4-[[(1R)-4-[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazolidin-3-one) is Cc1cc(OCCC(C)(C)O)cc(C)c1-c1cccc2c1CC[C@H]2Oc1ccc(C2CC(=O)NS2=O)cc1.Cc1cc(OCCC(C)(C)O)cc(C)c1-c1cccc2c1CC[C@H]2Oc1ccc(C2CC(=O)NS2=O)cc1.Cc1cc(OCCC(C)(C)O)cc(C)c1-c1cccc2c1CC[C@H]2Oc1ccc(C2CC(=O)NS2=O)cc1.Cc1nc(OCCC(C)(C)O)ccc1-c1cccc2c1CC[C@H]2Oc1ccc(C2CC(=O)NS2=O)cc1.Cc1nc(OCCC(C)(C)O)ccc1-c1cccc2c1CC[C@H]2Oc1ccc(C2CC(=O)NS2=O)cc1.Cc1nc(OCCC(C)(C)O)ccc1-c1cccc2c1CC[C@H]2Oc1ccc(C2CC(=O)NS2=O)cc1.
What is the InChIKey of tris(5-[4-[[(1R)-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazolidin-3-one);tris(5-[4-[[(1R)-4-[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazolidin-3-one)?
The InChIKey is ZUQJRECNBOPVPG-QVOMBOHPSA-N. The full InChI is InChI=1S/3C31H35NO5S.3C29H32N2O5S/c3*1-19-16-23(36-15-14-31(3,4)34)17-20(2)30(19)26-7-5-6-25-24(26)12-13-27(25)37-22-10-8-21(9-11-22)28-18-29(33)32-38(28)35;3*1-18-21(12-14-28(30-18)35-16-15-29(2,3)33)22-5-4-6-24-23(22)11-13-25(24)36-20-9-7-19(8-10-20)26-17-27(32)31-37(26)34/h3*5-11,16-17,27-28,34H,12-15,18H2,1-4H3,(H,32,33);3*4-10,12,14,25-26,33H,11,13,15-17H2,1-3H3,(H,31,32)/t3*27-,28?,38?;3*25-,26?,37?/m111111/s1.
What are the key properties of tris(5-[4-[[(1R)-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazolidin-3-one);tris(5-[4-[[(1R)-4-[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazolidin-3-one)?
tris(5-[4-[[(1R)-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazolidin-3-one);tris(5-[4-[[(1R)-4-[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazolidin-3-one) has a molecular weight of 3163.02 g/mol, XLogP of 32.07, 48 rotatable bonds, 12 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for tris(5-[4-[[(1R)-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazolidin-3-one);tris(5-[4-[[(1R)-4-[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazolidin-3-one) is sourced from PubChem (CID 162225065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).