4-[[3,4,5-tris[[3,5-bis[(4-decylphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]benzenethiol

C136H186O10S — CID 102291255

IUPAC4-[[3,4,5-tris[[3,5-bis[(4-decylphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]benzenethiol
SMILESCCCCCCCCCCc1ccc(COc2cc(COc3cc(COc4ccc(S)cc4)cc(OCc4cc(OCc5ccc(CCCCCCCCCC)cc5)cc(OCc5ccc(CCCCCCCCCC)cc5)c4)c3OCc3cc(OCc4ccc(CCCCCCCCCC)cc4)cc(OCc4ccc(CCCCCCCCCC)cc4)c3)cc(OCc3ccc(CCCCCCCCCC)cc3)c2)cc1
InChIInChI=1S/C136H186O10S/c1-7-13-19-25-31-37-43-49-55-110-61-73-116(74-62-110)100-138-127-89-122(90-128(97-127)139-101-117-75-63-111(64-76-117)56-50-44-38-32-26-20-14-8-2)107-144-134-95-125(106-137-126-85-87-133(147)88-86-126)96-135(145-108-123-91-129(140-102-118-77-65-112(66-78-118)57-51-45-39-33-27-21-15-9-3)98-130(92-123)141-103-119-79-67-113(68-80-119)58-52-46-40-34-28-22-16-10-4)136(134)146-109-124-93-131(142-104-120-81-69-114(70-82-120)59-53-47-41-35-29-23-17-11-5)99-132(94-124)143-105-121-83-71-115(72-84-121)60-54-48-42-36-30-24-18-12-6/h61-99,147H,7-60,100-109H2,1-6H3
InChIKeyXWABQHASZCJXKH-UHFFFAOYSA-N
MW2013.04 g/mol
LogP39.86
Rot. Bonds84

About 4-[[3,4,5-tris[[3,5-bis[(4-decylphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]benzenethiol

4-[[3,4,5-tris[[3,5-bis[(4-decylphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]benzenethiol (PubChem CID 102291255) has the molecular formula C136H186O10S and a molecular weight of 2013.04 g/mol. Its IUPAC name is 4-[[3,4,5-tris[[3,5-bis[(4-decylphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]benzenethiol.

Molecular Properties

Compound Name4-[[3,4,5-tris[[3,5-bis[(4-decylphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]benzenethiol
PubChem CID102291255
Molecular FormulaC136H186O10S
Molecular Weight2013.04 g/mol
Exact Mass2011.38
IUPAC Name4-[[3,4,5-tris[[3,5-bis[(4-decylphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]benzenethiol
SMILESCCCCCCCCCCc1ccc(COc2cc(COc3cc(COc4ccc(S)cc4)cc(OCc4cc(OCc5ccc(CCCCCCCCCC)cc5)cc(OCc5ccc(CCCCCCCCCC)cc5)c4)c3OCc3cc(OCc4ccc(CCCCCCCCCC)cc4)cc(OCc4ccc(CCCCCCCCCC)cc4)c3)cc(OCc3ccc(CCCCCCCCCC)cc3)c2)cc1
InChIInChI=1S/C136H186O10S/c1-7-13-19-25-31-37-43-49-55-110-61-73-116(74-62-110)100-138-127-89-122(90-128(97-127)139-101-117-75-63-111(64-76-117)56-50-44-38-32-26-20-14-8-2)107-144-134-95-125(106-137-126-85-87-133(147)88-86-126)96-135(145-108-123-91-129(140-102-118-77-65-112(66-78-118)57-51-45-39-33-27-21-15-9-3)98-130(92-123)141-103-119-79-67-113(68-80-119)58-52-46-40-34-28-22-16-10-4)136(134)146-109-124-93-131(142-104-120-81-69-114(70-82-120)59-53-47-41-35-29-23-17-11-5)99-132(94-124)143-105-121-83-71-115(72-84-121)60-54-48-42-36-30-24-18-12-6/h61-99,147H,7-60,100-109H2,1-6H3
InChIKeyXWABQHASZCJXKH-UHFFFAOYSA-N
XLogP39.86
TPSA92.30 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds84
Heavy Atoms147
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002013.04
LogP ≤ 539.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 4-[[3,4,5-tris[[3,5-bis[(4-decylphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]benzenethiol with MolForge

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Related Compounds

methyl 3,5-bis[[3,5-bis[[3,4,5-tris[(4-hexoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]benzoate
CID 102509272
1-ethyl-4-[(4-pentylphenyl)methoxy]benzene
CID 142992218
pentakis(4-[2-(4-hexoxyphenyl)ethyl]benzenethiol);pentahydrofluoride
CID 173376407
4-[(4-hexylphenyl)methoxy]-1,2-dimethylbenzene
CID 59265322
1,2,3-trihexadecoxy-5-[(4-iodophenoxy)methyl]benzene
CID 86004555
5-[[4-[3,5-bis[4-[(3,4,5-trihexoxyphenyl)methoxy]phenyl]phenyl]phenoxy]methyl]-1,2,3-trihexoxybenzene
CID 102393948
4-(4-octadecylphenyl)benzenethiol
CID 134936183
1-hexoxy-4-pentylbenzene
CID 54277450
5-decyl-2-[4-[(4-propylphenyl)methoxy]phenyl]pyrimidine
CID 21288757
5-nonyl-2-[4-[(4-propylphenyl)methoxy]phenyl]pyrimidine
CID 15918494
pentafluoro-[4-[(4-pentylphenyl)methoxy]phenyl]-λ6-sulfane
CID 54227321
1-fluoro-3-[(4-hexylphenoxy)methyl]benzene
CID 123640981

Frequently Asked Questions

What is the IUPAC name of 4-[[3,4,5-tris[[3,5-bis[(4-decylphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]benzenethiol?
The IUPAC name of 4-[[3,4,5-tris[[3,5-bis[(4-decylphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]benzenethiol (CID 102291255) is 4-[[3,4,5-tris[[3,5-bis[(4-decylphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]benzenethiol.
What is the SMILES notation for 4-[[3,4,5-tris[[3,5-bis[(4-decylphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]benzenethiol?
The canonical SMILES for 4-[[3,4,5-tris[[3,5-bis[(4-decylphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]benzenethiol is CCCCCCCCCCc1ccc(COc2cc(COc3cc(COc4ccc(S)cc4)cc(OCc4cc(OCc5ccc(CCCCCCCCCC)cc5)cc(OCc5ccc(CCCCCCCCCC)cc5)c4)c3OCc3cc(OCc4ccc(CCCCCCCCCC)cc4)cc(OCc4ccc(CCCCCCCCCC)cc4)c3)cc(OCc3ccc(CCCCCCCCCC)cc3)c2)cc1.
What is the InChIKey of 4-[[3,4,5-tris[[3,5-bis[(4-decylphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]benzenethiol?
The InChIKey is XWABQHASZCJXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C136H186O10S/c1-7-13-19-25-31-37-43-49-55-110-61-73-116(74-62-110)100-138-127-89-122(90-128(97-127)139-101-117-75-63-111(64-76-117)56-50-44-38-32-26-20-14-8-2)107-144-134-95-125(106-137-126-85-87-133(147)88-86-126)96-135(145-108-123-91-129(140-102-118-77-65-112(66-78-118)57-51-45-39-33-27-21-15-9-3)98-130(92-123)141-103-119-79-67-113(68-80-119)58-52-46-40-34-28-22-16-10-4)136(134)146-109-124-93-131(142-104-120-81-69-114(70-82-120)59-53-47-41-35-29-23-17-11-5)99-132(94-124)143-105-121-83-71-115(72-84-121)60-54-48-42-36-30-24-18-12-6/h61-99,147H,7-60,100-109H2,1-6H3.
What are the key properties of 4-[[3,4,5-tris[[3,5-bis[(4-decylphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]benzenethiol?
4-[[3,4,5-tris[[3,5-bis[(4-decylphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]benzenethiol has a molecular weight of 2013.04 g/mol, XLogP of 39.86, 84 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,4,5-tris[[3,5-bis[(4-decylphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]benzenethiol is sourced from PubChem (CID 102291255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).