1,6,11-tris[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)phenyl]sulfonyl]-1,6,11-triazacyclopentadecane

C60H48F51N3O6S6 — CID 102403580

IUPAC1,6,11-tris[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)phenyl]sulfonyl]-1,6,11-triazacyclopentadecane
SMILESO=S(=O)(c1ccc(SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1)N1CCCCN(S(=O)(=O)c2ccc(SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)CCCCN(S(=O)(=O)c2ccc(SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)CCCC1
InChIInChI=1S/C60H48F51N3O6S6/c61-37(62,40(67,68)43(73,74)46(79,80)49(85,86)52(91,92)55(97,98)58(103,104)105)19-28-121-31-7-13-34(14-8-31)124(115,116)112-22-1-2-23-113(125(117,118)35-15-9-32(10-16-35)122-29-20-38(63,64)41(69,70)44(75,76)47(81,82)50(87,88)53(93,94)56(99,100)59(106,107)108)25-5-6-27-114(26-4-3-24-112)126(119,120)36-17-11-33(12-18-36)123-30-21-39(65,66)42(71,72)45(77,78)48(83,84)51(89,90)54(95,96)57(101,102)60(109,110)111/h7-18H,1-6,19-30H2
InChIKeyFFIYXVPVDMGAKY-UHFFFAOYSA-N
MW2068.36 g/mol
LogP23.89
Rot. Bonds36

About 1,6,11-tris[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)phenyl]sulfonyl]-1,6,11-triazacyclopentadecane

1,6,11-tris[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)phenyl]sulfonyl]-1,6,11-triazacyclopentadecane (PubChem CID 102403580) has the molecular formula C60H48F51N3O6S6 and a molecular weight of 2068.36 g/mol. Its IUPAC name is 1,6,11-tris[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)phenyl]sulfonyl]-1,6,11-triazacyclopentadecane.

Molecular Properties

Compound Name1,6,11-tris[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)phenyl]sulfonyl]-1,6,11-triazacyclopentadecane
PubChem CID102403580
Molecular FormulaC60H48F51N3O6S6
Molecular Weight2068.36 g/mol
Exact Mass2067.11
IUPAC Name1,6,11-tris[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)phenyl]sulfonyl]-1,6,11-triazacyclopentadecane
SMILESO=S(=O)(c1ccc(SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1)N1CCCCN(S(=O)(=O)c2ccc(SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)CCCCN(S(=O)(=O)c2ccc(SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)CCCC1
InChIInChI=1S/C60H48F51N3O6S6/c61-37(62,40(67,68)43(73,74)46(79,80)49(85,86)52(91,92)55(97,98)58(103,104)105)19-28-121-31-7-13-34(14-8-31)124(115,116)112-22-1-2-23-113(125(117,118)35-15-9-32(10-16-35)122-29-20-38(63,64)41(69,70)44(75,76)47(81,82)50(87,88)53(93,94)56(99,100)59(106,107)108)25-5-6-27-114(26-4-3-24-112)126(119,120)36-17-11-33(12-18-36)123-30-21-39(65,66)42(71,72)45(77,78)48(83,84)51(89,90)54(95,96)57(101,102)60(109,110)111/h7-18H,1-6,19-30H2
InChIKeyFFIYXVPVDMGAKY-UHFFFAOYSA-N
XLogP23.89
TPSA112.14 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds36
Heavy Atoms126
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002068.36
LogP ≤ 523.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1,6,11-tris[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)phenyl]sulfonyl]-1,6,11-triazacyclopentadecane with MolForge

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

Launch Full Analysis

Related Compounds

2-[2-(4-chlorophenyl)sulfanylethylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine
CID 7603003
2-bromo-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)benzaldehyde
CID 164571022
(4-piperidin-1-ylsulfonylphenyl)phosphane
CID 142954366
1,1,1-trifluoro-2-(4-piperidin-1-ylsulfonylphenyl)propan-2-ol
CID 11681587
4-(azocan-1-ylsulfonyl)benzoic acid
CID 23604687
1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-(4-methylphenyl)sulfanylethanone
CID 31794014
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
2-chloro-N-[2-(4-chlorophenyl)sulfanylethyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 26374148
2,2,2-trifluoro-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide
CID 108759219
1-[4-[3-(4-piperidin-1-ylsulfonylphenyl)propyl]phenyl]sulfonylpiperidine
CID 124779418
2-(4-methoxyphenyl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 28633089
1-ethyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazin-1-ium
CID 7768351

Frequently Asked Questions

What is the IUPAC name of 1,6,11-tris[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)phenyl]sulfonyl]-1,6,11-triazacyclopentadecane?
The IUPAC name of 1,6,11-tris[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)phenyl]sulfonyl]-1,6,11-triazacyclopentadecane (CID 102403580) is 1,6,11-tris[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)phenyl]sulfonyl]-1,6,11-triazacyclopentadecane.
What is the SMILES notation for 1,6,11-tris[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)phenyl]sulfonyl]-1,6,11-triazacyclopentadecane?
The canonical SMILES for 1,6,11-tris[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)phenyl]sulfonyl]-1,6,11-triazacyclopentadecane is O=S(=O)(c1ccc(SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1)N1CCCCN(S(=O)(=O)c2ccc(SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)CCCCN(S(=O)(=O)c2ccc(SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)CCCC1.
What is the InChIKey of 1,6,11-tris[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)phenyl]sulfonyl]-1,6,11-triazacyclopentadecane?
The InChIKey is FFIYXVPVDMGAKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H48F51N3O6S6/c61-37(62,40(67,68)43(73,74)46(79,80)49(85,86)52(91,92)55(97,98)58(103,104)105)19-28-121-31-7-13-34(14-8-31)124(115,116)112-22-1-2-23-113(125(117,118)35-15-9-32(10-16-35)122-29-20-38(63,64)41(69,70)44(75,76)47(81,82)50(87,88)53(93,94)56(99,100)59(106,107)108)25-5-6-27-114(26-4-3-24-112)126(119,120)36-17-11-33(12-18-36)123-30-21-39(65,66)42(71,72)45(77,78)48(83,84)51(89,90)54(95,96)57(101,102)60(109,110)111/h7-18H,1-6,19-30H2.
What are the key properties of 1,6,11-tris[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)phenyl]sulfonyl]-1,6,11-triazacyclopentadecane?
1,6,11-tris[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)phenyl]sulfonyl]-1,6,11-triazacyclopentadecane has a molecular weight of 2068.36 g/mol, XLogP of 23.89, 36 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6,11-tris[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)phenyl]sulfonyl]-1,6,11-triazacyclopentadecane is sourced from PubChem (CID 102403580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).