methyl 3,5-bis[[3,5-bis[[3,5-bis[[4-(dimethylcarbamoylsulfanyl)phenyl]methylsulfanyl]phenyl]methylsulfanyl]phenyl]methylsulfanyl]benzoate

C130H132N8O10S22 — CID 58925292

IUPACmethyl 3,5-bis[[3,5-bis[[3,5-bis[[4-(dimethylcarbamoylsulfanyl)phenyl]methylsulfanyl]phenyl]methylsulfanyl]phenyl]methylsulfanyl]benzoate
SMILESCOC(=O)c1cc(SCc2cc(SCc3cc(SCc4ccc(SC(=O)N(C)C)cc4)cc(SCc4ccc(SC(=O)N(C)C)cc4)c3)cc(SCc3cc(SCc4ccc(SC(=O)N(C)C)cc4)cc(SCc4ccc(SC(=O)N(C)C)cc4)c3)c2)cc(SCc2cc(SCc3cc(SCc4ccc(SC(=O)N(C)C)cc4)cc(SCc4ccc(SC(=O)N(C)C)cc4)c3)cc(SCc3cc(SCc4ccc(SC(=O)N(C)C)cc4)cc(SCc4ccc(SC(=O)N(C)C)cc4)c3)c2)c1
InChIInChI=1S/C130H132N8O10S22/c1-131(2)123(140)163-100-34-18-85(19-35-100)71-149-108-50-93(51-109(64-108)150-72-86-20-36-101(37-21-86)164-124(141)132(3)4)79-157-116-58-97(59-117(68-116)158-80-94-52-110(151-73-87-22-38-102(39-23-87)165-125(142)133(5)6)65-111(53-94)152-74-88-24-40-103(41-25-88)166-126(143)134(7)8)83-161-120-62-99(122(139)148-17)63-121(70-120)162-84-98-60-118(159-81-95-54-112(153-75-89-26-42-104(43-27-89)167-127(144)135(9)10)66-113(55-95)154-76-90-28-44-105(45-29-90)168-128(145)136(11)12)69-119(61-98)160-82-96-56-114(155-77-91-30-46-106(47-31-91)169-129(146)137(13)14)67-115(57-96)156-78-92-32-48-107(49-33-92)170-130(147)138(15)16/h18-70H,71-84H2,1-17H3
InChIKeyPISDWOCXFAQORD-UHFFFAOYSA-N
MW2672.01 g/mol
LogP39.76
Rot. Bonds51

About methyl 3,5-bis[[3,5-bis[[3,5-bis[[4-(dimethylcarbamoylsulfanyl)phenyl]methylsulfanyl]phenyl]methylsulfanyl]phenyl]methylsulfanyl]benzoate

methyl 3,5-bis[[3,5-bis[[3,5-bis[[4-(dimethylcarbamoylsulfanyl)phenyl]methylsulfanyl]phenyl]methylsulfanyl]phenyl]methylsulfanyl]benzoate (PubChem CID 58925292) has the molecular formula C130H132N8O10S22 and a molecular weight of 2672.01 g/mol. Its IUPAC name is methyl 3,5-bis[[3,5-bis[[3,5-bis[[4-(dimethylcarbamoylsulfanyl)phenyl]methylsulfanyl]phenyl]methylsulfanyl]phenyl]methylsulfanyl]benzoate.

Molecular Properties

Compound Namemethyl 3,5-bis[[3,5-bis[[3,5-bis[[4-(dimethylcarbamoylsulfanyl)phenyl]methylsulfanyl]phenyl]methylsulfanyl]phenyl]methylsulfanyl]benzoate
PubChem CID58925292
Molecular FormulaC130H132N8O10S22
Molecular Weight2672.01 g/mol
Exact Mass2668.39
IUPAC Namemethyl 3,5-bis[[3,5-bis[[3,5-bis[[4-(dimethylcarbamoylsulfanyl)phenyl]methylsulfanyl]phenyl]methylsulfanyl]phenyl]methylsulfanyl]benzoate
SMILESCOC(=O)c1cc(SCc2cc(SCc3cc(SCc4ccc(SC(=O)N(C)C)cc4)cc(SCc4ccc(SC(=O)N(C)C)cc4)c3)cc(SCc3cc(SCc4ccc(SC(=O)N(C)C)cc4)cc(SCc4ccc(SC(=O)N(C)C)cc4)c3)c2)cc(SCc2cc(SCc3cc(SCc4ccc(SC(=O)N(C)C)cc4)cc(SCc4ccc(SC(=O)N(C)C)cc4)c3)cc(SCc3cc(SCc4ccc(SC(=O)N(C)C)cc4)cc(SCc4ccc(SC(=O)N(C)C)cc4)c3)c2)c1
InChIInChI=1S/C130H132N8O10S22/c1-131(2)123(140)163-100-34-18-85(19-35-100)71-149-108-50-93(51-109(64-108)150-72-86-20-36-101(37-21-86)164-124(141)132(3)4)79-157-116-58-97(59-117(68-116)158-80-94-52-110(151-73-87-22-38-102(39-23-87)165-125(142)133(5)6)65-111(53-94)152-74-88-24-40-103(41-25-88)166-126(143)134(7)8)83-161-120-62-99(122(139)148-17)63-121(70-120)162-84-98-60-118(159-81-95-54-112(153-75-89-26-42-104(43-27-89)167-127(144)135(9)10)66-113(55-95)154-76-90-28-44-105(45-29-90)168-128(145)136(11)12)69-119(61-98)160-82-96-56-114(155-77-91-30-46-106(47-31-91)169-129(146)137(13)14)67-115(57-96)156-78-92-32-48-107(49-33-92)170-130(147)138(15)16/h18-70H,71-84H2,1-17H3
InChIKeyPISDWOCXFAQORD-UHFFFAOYSA-N
XLogP39.76
TPSA188.78 Ų
H-Bond Donors
H-Bond Acceptors32
Rotatable Bonds51
Heavy Atoms170
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002672.01
LogP ≤ 539.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

Analyze methyl 3,5-bis[[3,5-bis[[3,5-bis[[4-(dimethylcarbamoylsulfanyl)phenyl]methylsulfanyl]phenyl]methylsulfanyl]phenyl]methylsulfanyl]benzoate with MolForge

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Related Compounds

methyl 3-[(4-methylsulfanylphenyl)methylsulfanyl]benzoate
CID 121005395
methyl 4-[(4-propanoylphenyl)sulfanylmethyl]benzoate
CID 94779400
methyl 3-ethyl-5-ethylsulfanylbenzoate
CID 91876272
methyl 3-(dimethylcarbamothioyloxy)-5-(dimethylcarbamoylsulfanyl)benzoate
CID 169318291
methyl 4-[(3-chloro-4-fluorophenyl)sulfanylmethyl]benzoate
CID 43236065
methyl 4-[(3-aminophenyl)sulfanylmethyl]benzoate
CID 69486449
methyl 4-[4-(dimethylcarbamoylsulfanyl)phenyl]-4-oxobutanoate
CID 14211171
4-[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylmethyl]-N,N-dimethylbenzamide
CID 22486809
methyl 3-(dimethylcarbamoylsulfanyl)-4-methylbenzoate
CID 20800578
methyl 4-[(2-amino-1,3-benzothiazol-6-yl)sulfanylmethyl]benzoate
CID 155564568
methyl 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)furan-2-carboxylate
CID 7457846
methyl 4-[(2-aminophenyl)sulfanylmethyl]benzoate
CID 2741537

Frequently Asked Questions

What is the IUPAC name of methyl 3,5-bis[[3,5-bis[[3,5-bis[[4-(dimethylcarbamoylsulfanyl)phenyl]methylsulfanyl]phenyl]methylsulfanyl]phenyl]methylsulfanyl]benzoate?
The IUPAC name of methyl 3,5-bis[[3,5-bis[[3,5-bis[[4-(dimethylcarbamoylsulfanyl)phenyl]methylsulfanyl]phenyl]methylsulfanyl]phenyl]methylsulfanyl]benzoate (CID 58925292) is methyl 3,5-bis[[3,5-bis[[3,5-bis[[4-(dimethylcarbamoylsulfanyl)phenyl]methylsulfanyl]phenyl]methylsulfanyl]phenyl]methylsulfanyl]benzoate.
What is the SMILES notation for methyl 3,5-bis[[3,5-bis[[3,5-bis[[4-(dimethylcarbamoylsulfanyl)phenyl]methylsulfanyl]phenyl]methylsulfanyl]phenyl]methylsulfanyl]benzoate?
The canonical SMILES for methyl 3,5-bis[[3,5-bis[[3,5-bis[[4-(dimethylcarbamoylsulfanyl)phenyl]methylsulfanyl]phenyl]methylsulfanyl]phenyl]methylsulfanyl]benzoate is COC(=O)c1cc(SCc2cc(SCc3cc(SCc4ccc(SC(=O)N(C)C)cc4)cc(SCc4ccc(SC(=O)N(C)C)cc4)c3)cc(SCc3cc(SCc4ccc(SC(=O)N(C)C)cc4)cc(SCc4ccc(SC(=O)N(C)C)cc4)c3)c2)cc(SCc2cc(SCc3cc(SCc4ccc(SC(=O)N(C)C)cc4)cc(SCc4ccc(SC(=O)N(C)C)cc4)c3)cc(SCc3cc(SCc4ccc(SC(=O)N(C)C)cc4)cc(SCc4ccc(SC(=O)N(C)C)cc4)c3)c2)c1.
What is the InChIKey of methyl 3,5-bis[[3,5-bis[[3,5-bis[[4-(dimethylcarbamoylsulfanyl)phenyl]methylsulfanyl]phenyl]methylsulfanyl]phenyl]methylsulfanyl]benzoate?
The InChIKey is PISDWOCXFAQORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C130H132N8O10S22/c1-131(2)123(140)163-100-34-18-85(19-35-100)71-149-108-50-93(51-109(64-108)150-72-86-20-36-101(37-21-86)164-124(141)132(3)4)79-157-116-58-97(59-117(68-116)158-80-94-52-110(151-73-87-22-38-102(39-23-87)165-125(142)133(5)6)65-111(53-94)152-74-88-24-40-103(41-25-88)166-126(143)134(7)8)83-161-120-62-99(122(139)148-17)63-121(70-120)162-84-98-60-118(159-81-95-54-112(153-75-89-26-42-104(43-27-89)167-127(144)135(9)10)66-113(55-95)154-76-90-28-44-105(45-29-90)168-128(145)136(11)12)69-119(61-98)160-82-96-56-114(155-77-91-30-46-106(47-31-91)169-129(146)137(13)14)67-115(57-96)156-78-92-32-48-107(49-33-92)170-130(147)138(15)16/h18-70H,71-84H2,1-17H3.
What are the key properties of methyl 3,5-bis[[3,5-bis[[3,5-bis[[4-(dimethylcarbamoylsulfanyl)phenyl]methylsulfanyl]phenyl]methylsulfanyl]phenyl]methylsulfanyl]benzoate?
methyl 3,5-bis[[3,5-bis[[3,5-bis[[4-(dimethylcarbamoylsulfanyl)phenyl]methylsulfanyl]phenyl]methylsulfanyl]phenyl]methylsulfanyl]benzoate has a molecular weight of 2672.01 g/mol, XLogP of 39.76, 51 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-bis[[3,5-bis[[3,5-bis[[4-(dimethylcarbamoylsulfanyl)phenyl]methylsulfanyl]phenyl]methylsulfanyl]phenyl]methylsulfanyl]benzoate is sourced from PubChem (CID 58925292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).