CID 85469742

C143H313O32S32Si13 — CID 85469742

IUPAC—
SMILESC[Si](CCCSCCCS(=O)O)(CCCSCCCS(=O)O)CCC[Si](CCC[Si](C)(CCCSCCCS(=O)O)CCCSCCCS(=O)O)CCC[Si](CCC[Si](C)(CCC[Si](C)(CCCSCCCS(=O)O)CCCSCCCS(=O)O)CCC[Si](C)(CCCSCCCS(=O)O)CCCSCCCS(=O)O)(CCC[Si](C)(CCC[Si](C)(CCCSCCCS(=O)O)CCCSCCCS(=O)O)CCC[Si](C)(CCCSCCCS(=O)O)CCCSCCCS(=O)O)CCC[Si](C)(CCC[Si](C)(CCCSCCCS(=O)O)CCCSCCCS(=O)O)CCC[Si](C)(CCCSCCCS(=O)O)CCCSCCCS(=O)O
InChIInChI=1S/C143H313O32S32Si13/c1-209(107-28-72-176-56-12-88-192(144)145,108-29-73-177-57-13-89-193(146)147)123-44-104-208(105-45-124-210(2,109-30-74-178-58-14-90-194(148)149)110-31-75-179-59-15-91-195(150)151)106-46-140-220(141-53-137-217(9,131-47-125-211(3,111-32-76-180-60-16-92-196(152)153)112-33-77-181-61-17-93-197(154)155)132-48-126-212(4,113-34-78-182-62-18-94-198(156)157)114-35-79-183-63-19-95-199(158)159,142-54-138-218(10,133-49-127-213(5,115-36-80-184-64-20-96-200(160)161)116-37-81-185-65-21-97-201(162)163)134-50-128-214(6,117-38-82-186-66-22-98-202(164)165)118-39-83-187-67-23-99-203(166)167)143-55-139-219(11,135-51-129-215(7,119-40-84-188-68-24-100-204(168)169)120-41-85-189-69-25-101-205(170)171)136-52-130-216(8,121-42-86-190-70-26-102-206(172)173)122-43-87-191-71-27-103-207(174)175/h12-143H2,1-11H3,(H,144,145)(H,146,147)(H,148,149)(H,150,151)(H,152,153)(H,154,155)(H,156,157)(H,158,159)(H,160,161)(H,162,163)(H,164,165)(H,166,167)(H,168,169)(H,170,171)(H,172,173)(H,174,175)
InChIKeyAUEURCBORXNWIL-UHFFFAOYSA-N
MW3936.31 g/mol
LogP44.24
Rot. Bonds176

About CID 85469742

CID 85469742 (PubChem CID 85469742) has the molecular formula C143H313O32S32Si13 and a molecular weight of 3936.31 g/mol.

Molecular Properties

Compound NameCID 85469742
PubChem CID85469742
Molecular FormulaC143H313O32S32Si13
Molecular Weight3936.31 g/mol
Exact Mass3930.09
IUPAC Name—
SMILESC[Si](CCCSCCCS(=O)O)(CCCSCCCS(=O)O)CCC[Si](CCC[Si](C)(CCCSCCCS(=O)O)CCCSCCCS(=O)O)CCC[Si](CCC[Si](C)(CCC[Si](C)(CCCSCCCS(=O)O)CCCSCCCS(=O)O)CCC[Si](C)(CCCSCCCS(=O)O)CCCSCCCS(=O)O)(CCC[Si](C)(CCC[Si](C)(CCCSCCCS(=O)O)CCCSCCCS(=O)O)CCC[Si](C)(CCCSCCCS(=O)O)CCCSCCCS(=O)O)CCC[Si](C)(CCC[Si](C)(CCCSCCCS(=O)O)CCCSCCCS(=O)O)CCC[Si](C)(CCCSCCCS(=O)O)CCCSCCCS(=O)O
InChIInChI=1S/C143H313O32S32Si13/c1-209(107-28-72-176-56-12-88-192(144)145,108-29-73-177-57-13-89-193(146)147)123-44-104-208(105-45-124-210(2,109-30-74-178-58-14-90-194(148)149)110-31-75-179-59-15-91-195(150)151)106-46-140-220(141-53-137-217(9,131-47-125-211(3,111-32-76-180-60-16-92-196(152)153)112-33-77-181-61-17-93-197(154)155)132-48-126-212(4,113-34-78-182-62-18-94-198(156)157)114-35-79-183-63-19-95-199(158)159,142-54-138-218(10,133-49-127-213(5,115-36-80-184-64-20-96-200(160)161)116-37-81-185-65-21-97-201(162)163)134-50-128-214(6,117-38-82-186-66-22-98-202(164)165)118-39-83-187-67-23-99-203(166)167)143-55-139-219(11,135-51-129-215(7,119-40-84-188-68-24-100-204(168)169)120-41-85-189-69-25-101-205(170)171)136-52-130-216(8,121-42-86-190-70-26-102-206(172)173)122-43-87-191-71-27-103-207(174)175/h12-143H2,1-11H3,(H,144,145)(H,146,147)(H,148,149)(H,150,151)(H,152,153)(H,154,155)(H,156,157)(H,158,159)(H,160,161)(H,162,163)(H,164,165)(H,166,167)(H,168,169)(H,170,171)(H,172,173)(H,174,175)
InChIKeyAUEURCBORXNWIL-UHFFFAOYSA-N
XLogP44.24
TPSA596.80 Ų
H-Bond Donors16
H-Bond Acceptors32
Rotatable Bonds176
Heavy Atoms220
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003936.31
LogP ≤ 544.24
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 85469742?
The IUPAC name of CID 85469742 (CID 85469742) is not available.
What is the SMILES notation for CID 85469742?
The canonical SMILES for CID 85469742 is C[Si](CCCSCCCS(=O)O)(CCCSCCCS(=O)O)CCC[Si](CCC[Si](C)(CCCSCCCS(=O)O)CCCSCCCS(=O)O)CCC[Si](CCC[Si](C)(CCC[Si](C)(CCCSCCCS(=O)O)CCCSCCCS(=O)O)CCC[Si](C)(CCCSCCCS(=O)O)CCCSCCCS(=O)O)(CCC[Si](C)(CCC[Si](C)(CCCSCCCS(=O)O)CCCSCCCS(=O)O)CCC[Si](C)(CCCSCCCS(=O)O)CCCSCCCS(=O)O)CCC[Si](C)(CCC[Si](C)(CCCSCCCS(=O)O)CCCSCCCS(=O)O)CCC[Si](C)(CCCSCCCS(=O)O)CCCSCCCS(=O)O.
What is the InChIKey of CID 85469742?
The InChIKey is AUEURCBORXNWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C143H313O32S32Si13/c1-209(107-28-72-176-56-12-88-192(144)145,108-29-73-177-57-13-89-193(146)147)123-44-104-208(105-45-124-210(2,109-30-74-178-58-14-90-194(148)149)110-31-75-179-59-15-91-195(150)151)106-46-140-220(141-53-137-217(9,131-47-125-211(3,111-32-76-180-60-16-92-196(152)153)112-33-77-181-61-17-93-197(154)155)132-48-126-212(4,113-34-78-182-62-18-94-198(156)157)114-35-79-183-63-19-95-199(158)159,142-54-138-218(10,133-49-127-213(5,115-36-80-184-64-20-96-200(160)161)116-37-81-185-65-21-97-201(162)163)134-50-128-214(6,117-38-82-186-66-22-98-202(164)165)118-39-83-187-67-23-99-203(166)167)143-55-139-219(11,135-51-129-215(7,119-40-84-188-68-24-100-204(168)169)120-41-85-189-69-25-101-205(170)171)136-52-130-216(8,121-42-86-190-70-26-102-206(172)173)122-43-87-191-71-27-103-207(174)175/h12-143H2,1-11H3,(H,144,145)(H,146,147)(H,148,149)(H,150,151)(H,152,153)(H,154,155)(H,156,157)(H,158,159)(H,160,161)(H,162,163)(H,164,165)(H,166,167)(H,168,169)(H,170,171)(H,172,173)(H,174,175).
What are the key properties of CID 85469742?
CID 85469742 has a molecular weight of 3936.31 g/mol, XLogP of 44.24, 176 rotatable bonds, 16 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for CID 85469742 is sourced from PubChem (CID 85469742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).