3-[3-[[1-[1,3-bis[2,3-bis[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propoxy]propoxy]propan-2-yl]triazol-4-yl]methoxy]-2-(2,3-dihydroxypropoxy)propoxy]propane-1,2-diol

C73H77F68N3O13S4 — CID 46175435

IUPAC3-[3-[[1-[1,3-bis[2,3-bis[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propoxy]propoxy]propan-2-yl]triazol-4-yl]methoxy]-2-(2,3-dihydroxypropoxy)propoxy]propane-1,2-diol
SMILESOCC(O)COCC(COCc1cn(C(COCC(COCCCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)COCC(COCCCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn1)OCC(O)CO
InChIInChI=1S/C73H77F68N3O13S4/c74-42(75,46(82,83)50(90,91)54(98,99)58(106,107)62(114,115)66(122,123)70(130,131)132)5-17-158-13-1-9-149-29-39(155-11-3-15-160-19-7-44(78,79)48(86,87)52(94,95)56(102,103)60(110,111)64(118,119)68(126,127)72(136,137)138)31-152-25-36(144-21-35(142-143-144)24-151-33-41(157-28-38(148)23-146)34-154-27-37(147)22-145)26-153-32-40(156-12-4-16-161-20-8-45(80,81)49(88,89)53(96,97)57(104,105)61(112,113)65(120,121)69(128,129)73(139,140)141)30-150-10-2-14-159-18-6-43(76,77)47(84,85)51(92,93)55(100,101)59(108,109)63(116,117)67(124,125)71(133,134)135/h21,36-41,145-148H,1-20,22-34H2
InChIKeyTWJBSHBFIQROHV-UHFFFAOYSA-N
MW2624.56 g/mol
LogP25.37
Rot. Bonds80

About 3-[3-[[1-[1,3-bis[2,3-bis[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propoxy]propoxy]propan-2-yl]triazol-4-yl]methoxy]-2-(2,3-dihydroxypropoxy)propoxy]propane-1,2-diol

3-[3-[[1-[1,3-bis[2,3-bis[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propoxy]propoxy]propan-2-yl]triazol-4-yl]methoxy]-2-(2,3-dihydroxypropoxy)propoxy]propane-1,2-diol (PubChem CID 46175435) has the molecular formula C73H77F68N3O13S4 and a molecular weight of 2624.56 g/mol. Its IUPAC name is 3-[3-[[1-[1,3-bis[2,3-bis[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propoxy]propoxy]propan-2-yl]triazol-4-yl]methoxy]-2-(2,3-dihydroxypropoxy)propoxy]propane-1,2-diol.

Molecular Properties

Compound Name3-[3-[[1-[1,3-bis[2,3-bis[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propoxy]propoxy]propan-2-yl]triazol-4-yl]methoxy]-2-(2,3-dihydroxypropoxy)propoxy]propane-1,2-diol
PubChem CID46175435
Molecular FormulaC73H77F68N3O13S4
Molecular Weight2624.56 g/mol
Exact Mass2623.33
IUPAC Name3-[3-[[1-[1,3-bis[2,3-bis[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propoxy]propoxy]propan-2-yl]triazol-4-yl]methoxy]-2-(2,3-dihydroxypropoxy)propoxy]propane-1,2-diol
SMILESOCC(O)COCC(COCc1cn(C(COCC(COCCCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)COCC(COCCCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn1)OCC(O)CO
InChIInChI=1S/C73H77F68N3O13S4/c74-42(75,46(82,83)50(90,91)54(98,99)58(106,107)62(114,115)66(122,123)70(130,131)132)5-17-158-13-1-9-149-29-39(155-11-3-15-160-19-7-44(78,79)48(86,87)52(94,95)56(102,103)60(110,111)64(118,119)68(126,127)72(136,137)138)31-152-25-36(144-21-35(142-143-144)24-151-33-41(157-28-38(148)23-146)34-154-27-37(147)22-145)26-153-32-40(156-12-4-16-161-20-8-45(80,81)49(88,89)53(96,97)57(104,105)61(112,113)65(120,121)69(128,129)73(139,140)141)30-150-10-2-14-159-18-6-43(76,77)47(84,85)51(92,93)55(100,101)59(108,109)63(116,117)67(124,125)71(133,134)135/h21,36-41,145-148H,1-20,22-34H2
InChIKeyTWJBSHBFIQROHV-UHFFFAOYSA-N
XLogP25.37
TPSA194.70 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds80
Heavy Atoms161
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002624.56
LogP ≤ 525.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 3-[3-[[1-[1,3-bis[2,3-bis[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propoxy]propoxy]propan-2-yl]triazol-4-yl]methoxy]-2-(2,3-dihydroxypropoxy)propoxy]propane-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[1-[1,3-bis[2,3-bis[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propoxy]propoxy]propan-2-yl]triazol-4-yl]methoxy]-2-(2,3-dihydroxypropoxy)propoxy]propane-1,2-diol?
The IUPAC name of 3-[3-[[1-[1,3-bis[2,3-bis[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propoxy]propoxy]propan-2-yl]triazol-4-yl]methoxy]-2-(2,3-dihydroxypropoxy)propoxy]propane-1,2-diol (CID 46175435) is 3-[3-[[1-[1,3-bis[2,3-bis[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propoxy]propoxy]propan-2-yl]triazol-4-yl]methoxy]-2-(2,3-dihydroxypropoxy)propoxy]propane-1,2-diol.
What is the SMILES notation for 3-[3-[[1-[1,3-bis[2,3-bis[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propoxy]propoxy]propan-2-yl]triazol-4-yl]methoxy]-2-(2,3-dihydroxypropoxy)propoxy]propane-1,2-diol?
The canonical SMILES for 3-[3-[[1-[1,3-bis[2,3-bis[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propoxy]propoxy]propan-2-yl]triazol-4-yl]methoxy]-2-(2,3-dihydroxypropoxy)propoxy]propane-1,2-diol is OCC(O)COCC(COCc1cn(C(COCC(COCCCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)COCC(COCCCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn1)OCC(O)CO.
What is the InChIKey of 3-[3-[[1-[1,3-bis[2,3-bis[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propoxy]propoxy]propan-2-yl]triazol-4-yl]methoxy]-2-(2,3-dihydroxypropoxy)propoxy]propane-1,2-diol?
The InChIKey is TWJBSHBFIQROHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H77F68N3O13S4/c74-42(75,46(82,83)50(90,91)54(98,99)58(106,107)62(114,115)66(122,123)70(130,131)132)5-17-158-13-1-9-149-29-39(155-11-3-15-160-19-7-44(78,79)48(86,87)52(94,95)56(102,103)60(110,111)64(118,119)68(126,127)72(136,137)138)31-152-25-36(144-21-35(142-143-144)24-151-33-41(157-28-38(148)23-146)34-154-27-37(147)22-145)26-153-32-40(156-12-4-16-161-20-8-45(80,81)49(88,89)53(96,97)57(104,105)61(112,113)65(120,121)69(128,129)73(139,140)141)30-150-10-2-14-159-18-6-43(76,77)47(84,85)51(92,93)55(100,101)59(108,109)63(116,117)67(124,125)71(133,134)135/h21,36-41,145-148H,1-20,22-34H2.
What are the key properties of 3-[3-[[1-[1,3-bis[2,3-bis[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propoxy]propoxy]propan-2-yl]triazol-4-yl]methoxy]-2-(2,3-dihydroxypropoxy)propoxy]propane-1,2-diol?
3-[3-[[1-[1,3-bis[2,3-bis[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propoxy]propoxy]propan-2-yl]triazol-4-yl]methoxy]-2-(2,3-dihydroxypropoxy)propoxy]propane-1,2-diol has a molecular weight of 2624.56 g/mol, XLogP of 25.37, 80 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[1-[1,3-bis[2,3-bis[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propoxy]propoxy]propan-2-yl]triazol-4-yl]methoxy]-2-(2,3-dihydroxypropoxy)propoxy]propane-1,2-diol is sourced from PubChem (CID 46175435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).