4-[[3-[[3-[[3-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]-4-[4-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]benzoyl]-2-[[3,5-bis[[3,5-bis[(4-sulfophenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenoxy]methyl]-5-[[3,5-bis[(4-sulfophenyl)methoxy]phenyl]methoxy]phenoxy]methyl]-5-[(4-sulfophenyl)methoxy]phenoxy]methyl]benzenesulfonic acid

C209H178O53S8 — CID 58480886

IUPAC4-[[3-[[3-[[3-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]-4-[4-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]benzoyl]-2-[[3,5-bis[[3,5-bis[(4-sulfophenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenoxy]methyl]-5-[[3,5-bis[(4-sulfophenyl)methoxy]phenyl]methoxy]phenoxy]methyl]-5-[(4-sulfophenyl)methoxy]phenoxy]methyl]benzenesulfonic acid
SMILESO=C(c1ccc(OCc2cc(OCc3cc(OCc4ccccc4)cc(OCc4ccccc4)c3)cc(OCc3cc(OCc4ccccc4)cc(OCc4ccccc4)c3)c2)cc1)c1ccc(OCc2cc(OCc3cc(OCc4ccc(S(=O)(=O)O)cc4)cc(OCc4ccc(S(=O)(=O)O)cc4)c3)cc(OCc3cc(OCc4ccc(S(=O)(=O)O)cc4)cc(OCc4ccc(S(=O)(=O)O)cc4)c3)c2)c(OCc2cc(OCc3cc(OCc4ccc(S(=O)(=O)O)cc4)cc(OCc4ccc(S(=O)(=O)O)cc4)c3)cc(OCc3cc(OCc4ccc(S(=O)(=O)O)cc4)cc(OCc4ccc(S(=O)(=O)O)cc4)c3)c2)c1OCc1cc(OCc2cc(OCc3ccccc3)cc(OCc3ccccc3)c2)cc(OCc2cc(OCc3ccccc3)cc(OCc3ccccc3)c2)c1
InChIInChI=1S/C209H178O53S8/c210-207(171-57-59-172(60-58-171)235-131-159-79-189(252-132-160-81-173(236-115-143-25-9-1-10-26-143)103-174(82-160)237-116-144-27-11-2-12-28-144)111-190(80-159)253-133-161-83-175(238-117-145-29-13-3-14-30-145)104-176(84-161)239-118-146-31-15-4-16-32-146)205-77-78-206(260-140-168-97-191(254-134-164-89-181(244-123-151-41-61-197(62-42-151)263(211,212)213)107-182(90-164)245-124-152-43-63-198(64-44-152)264(214,215)216)112-192(98-168)255-135-165-91-183(246-125-153-45-65-199(66-46-153)265(217,218)219)108-184(92-165)247-126-154-47-67-200(68-48-154)266(220,221)222)209(208(205)261-141-169-99-193(256-136-162-85-177(240-119-147-33-17-5-18-34-147)105-178(86-162)241-120-148-35-19-6-20-36-148)113-194(100-169)257-137-163-87-179(242-121-149-37-21-7-22-38-149)106-180(88-163)243-122-150-39-23-8-24-40-150)262-142-170-101-195(258-138-166-93-185(248-127-155-49-69-201(70-50-155)267(223,224)225)109-186(94-166)249-128-156-51-71-202(72-52-156)268(226,227)228)114-196(102-170)259-139-167-95-187(250-129-157-53-73-203(74-54-157)269(229,230)231)110-188(96-167)251-130-158-55-75-204(76-56-158)270(232,233)234/h1-114H,115-142H2,(H,211,212,213)(H,214,215,216)(H,217,218,219)(H,220,221,222)(H,223,224,225)(H,226,227,228)(H,229,230,231)(H,232,233,234)
InChIKeyDHPWWCQAGNTJIB-UHFFFAOYSA-N
MW3794.21 g/mol
LogP41.10
Rot. Bonds94

About 4-[[3-[[3-[[3-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]-4-[4-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]benzoyl]-2-[[3,5-bis[[3,5-bis[(4-sulfophenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenoxy]methyl]-5-[[3,5-bis[(4-sulfophenyl)methoxy]phenyl]methoxy]phenoxy]methyl]-5-[(4-sulfophenyl)methoxy]phenoxy]methyl]benzenesulfonic acid

4-[[3-[[3-[[3-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]-4-[4-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]benzoyl]-2-[[3,5-bis[[3,5-bis[(4-sulfophenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenoxy]methyl]-5-[[3,5-bis[(4-sulfophenyl)methoxy]phenyl]methoxy]phenoxy]methyl]-5-[(4-sulfophenyl)methoxy]phenoxy]methyl]benzenesulfonic acid (PubChem CID 58480886) has the molecular formula C209H178O53S8 and a molecular weight of 3794.21 g/mol. Its IUPAC name is 4-[[3-[[3-[[3-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]-4-[4-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]benzoyl]-2-[[3,5-bis[[3,5-bis[(4-sulfophenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenoxy]methyl]-5-[[3,5-bis[(4-sulfophenyl)methoxy]phenyl]methoxy]phenoxy]methyl]-5-[(4-sulfophenyl)methoxy]phenoxy]methyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[[3-[[3-[[3-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]-4-[4-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]benzoyl]-2-[[3,5-bis[[3,5-bis[(4-sulfophenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenoxy]methyl]-5-[[3,5-bis[(4-sulfophenyl)methoxy]phenyl]methoxy]phenoxy]methyl]-5-[(4-sulfophenyl)methoxy]phenoxy]methyl]benzenesulfonic acid
PubChem CID58480886
Molecular FormulaC209H178O53S8
Molecular Weight3794.21 g/mol
Exact Mass3790.90
IUPAC Name4-[[3-[[3-[[3-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]-4-[4-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]benzoyl]-2-[[3,5-bis[[3,5-bis[(4-sulfophenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenoxy]methyl]-5-[[3,5-bis[(4-sulfophenyl)methoxy]phenyl]methoxy]phenoxy]methyl]-5-[(4-sulfophenyl)methoxy]phenoxy]methyl]benzenesulfonic acid
SMILESO=C(c1ccc(OCc2cc(OCc3cc(OCc4ccccc4)cc(OCc4ccccc4)c3)cc(OCc3cc(OCc4ccccc4)cc(OCc4ccccc4)c3)c2)cc1)c1ccc(OCc2cc(OCc3cc(OCc4ccc(S(=O)(=O)O)cc4)cc(OCc4ccc(S(=O)(=O)O)cc4)c3)cc(OCc3cc(OCc4ccc(S(=O)(=O)O)cc4)cc(OCc4ccc(S(=O)(=O)O)cc4)c3)c2)c(OCc2cc(OCc3cc(OCc4ccc(S(=O)(=O)O)cc4)cc(OCc4ccc(S(=O)(=O)O)cc4)c3)cc(OCc3cc(OCc4ccc(S(=O)(=O)O)cc4)cc(OCc4ccc(S(=O)(=O)O)cc4)c3)c2)c1OCc1cc(OCc2cc(OCc3ccccc3)cc(OCc3ccccc3)c2)cc(OCc2cc(OCc3ccccc3)cc(OCc3ccccc3)c2)c1
InChIInChI=1S/C209H178O53S8/c210-207(171-57-59-172(60-58-171)235-131-159-79-189(252-132-160-81-173(236-115-143-25-9-1-10-26-143)103-174(82-160)237-116-144-27-11-2-12-28-144)111-190(80-159)253-133-161-83-175(238-117-145-29-13-3-14-30-145)104-176(84-161)239-118-146-31-15-4-16-32-146)205-77-78-206(260-140-168-97-191(254-134-164-89-181(244-123-151-41-61-197(62-42-151)263(211,212)213)107-182(90-164)245-124-152-43-63-198(64-44-152)264(214,215)216)112-192(98-168)255-135-165-91-183(246-125-153-45-65-199(66-46-153)265(217,218)219)108-184(92-165)247-126-154-47-67-200(68-48-154)266(220,221)222)209(208(205)261-141-169-99-193(256-136-162-85-177(240-119-147-33-17-5-18-34-147)105-178(86-162)241-120-148-35-19-6-20-36-148)113-194(100-169)257-137-163-87-179(242-121-149-37-21-7-22-38-149)106-180(88-163)243-122-150-39-23-8-24-40-150)262-142-170-101-195(258-138-166-93-185(248-127-155-49-69-201(70-50-155)267(223,224)225)109-186(94-166)249-128-156-51-71-202(72-52-156)268(226,227)228)114-196(102-170)259-139-167-95-187(250-129-157-53-73-203(74-54-157)269(229,230)231)110-188(96-167)251-130-158-55-75-204(76-56-158)270(232,233)234/h1-114H,115-142H2,(H,211,212,213)(H,214,215,216)(H,217,218,219)(H,220,221,222)(H,223,224,225)(H,226,227,228)(H,229,230,231)(H,232,233,234)
InChIKeyDHPWWCQAGNTJIB-UHFFFAOYSA-N
XLogP41.10
TPSA710.47 Ų
H-Bond Donors8
H-Bond Acceptors45
Rotatable Bonds94
Heavy Atoms270
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003794.21
LogP ≤ 541.10
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1045

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-[[3-[[3-[[3-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]-4-[4-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]benzoyl]-2-[[3,5-bis[[3,5-bis[(4-sulfophenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenoxy]methyl]-5-[[3,5-bis[(4-sulfophenyl)methoxy]phenyl]methoxy]phenoxy]methyl]-5-[(4-sulfophenyl)methoxy]phenoxy]methyl]benzenesulfonic acid with MolForge

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Related Compounds

4-phenylmethoxybenzenesulfonic acid;hydrochloride
CID 174829629
4-[[3-[[3-[[4-[2-[4-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]-3-methylphenyl]propan-2-yl]-2-methylphenoxy]methyl]-5-[[3,5-bis[(4-sulfophenyl)methoxy]phenyl]methoxy]phenoxy]methyl]-5-[(4-sulfophenyl)methoxy]phenoxy]methyl]benzenesulfonic acid
CID 58480898
4-(4-phenylmethoxybenzoyl)benzoic acid
CID 11616925
4-[[3-[[3-[[4-bis[4-[[3,5-bis[[3,5-bis[(4-carboxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]phosphanylphenoxy]methyl]-5-[[3,5-bis[(4-carboxyphenyl)methoxy]phenyl]methoxy]phenoxy]methyl]-5-[(4-carboxyphenyl)methoxy]phenoxy]methyl]benzoic acid
CID 102588787
4-phenylmethoxybenzoic acid
CID 68896574
phenoxymethylbenzene;sulfuric acid
CID 68982967
[3,5-bis(phenylmethoxy)phenyl]methyl hydrogen sulfate
CID 102022862
3,5-bis(phenylmethoxy)benzoate
CID 6986896
[4-(phenoxymethyl)phenyl]-phenylmethanone
CID 1262878
2-methyl-4-[[[4-(phenoxymethyl)benzoyl]amino]sulfamoyl]benzoic acid
CID 154859239
4-(chloromethyl)-2-[(4-phenylmethoxyphenyl)sulfonylamino]benzoic acid
CID 174494242
[3-methoxy-2-(methoxymethoxy)phenyl]-(4-phenylmethoxyphenyl)methanone
CID 68911244

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[3-[[3-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]-4-[4-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]benzoyl]-2-[[3,5-bis[[3,5-bis[(4-sulfophenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenoxy]methyl]-5-[[3,5-bis[(4-sulfophenyl)methoxy]phenyl]methoxy]phenoxy]methyl]-5-[(4-sulfophenyl)methoxy]phenoxy]methyl]benzenesulfonic acid?
The IUPAC name of 4-[[3-[[3-[[3-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]-4-[4-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]benzoyl]-2-[[3,5-bis[[3,5-bis[(4-sulfophenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenoxy]methyl]-5-[[3,5-bis[(4-sulfophenyl)methoxy]phenyl]methoxy]phenoxy]methyl]-5-[(4-sulfophenyl)methoxy]phenoxy]methyl]benzenesulfonic acid (CID 58480886) is 4-[[3-[[3-[[3-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]-4-[4-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]benzoyl]-2-[[3,5-bis[[3,5-bis[(4-sulfophenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenoxy]methyl]-5-[[3,5-bis[(4-sulfophenyl)methoxy]phenyl]methoxy]phenoxy]methyl]-5-[(4-sulfophenyl)methoxy]phenoxy]methyl]benzenesulfonic acid.
What is the SMILES notation for 4-[[3-[[3-[[3-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]-4-[4-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]benzoyl]-2-[[3,5-bis[[3,5-bis[(4-sulfophenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenoxy]methyl]-5-[[3,5-bis[(4-sulfophenyl)methoxy]phenyl]methoxy]phenoxy]methyl]-5-[(4-sulfophenyl)methoxy]phenoxy]methyl]benzenesulfonic acid?
The canonical SMILES for 4-[[3-[[3-[[3-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]-4-[4-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]benzoyl]-2-[[3,5-bis[[3,5-bis[(4-sulfophenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenoxy]methyl]-5-[[3,5-bis[(4-sulfophenyl)methoxy]phenyl]methoxy]phenoxy]methyl]-5-[(4-sulfophenyl)methoxy]phenoxy]methyl]benzenesulfonic acid is O=C(c1ccc(OCc2cc(OCc3cc(OCc4ccccc4)cc(OCc4ccccc4)c3)cc(OCc3cc(OCc4ccccc4)cc(OCc4ccccc4)c3)c2)cc1)c1ccc(OCc2cc(OCc3cc(OCc4ccc(S(=O)(=O)O)cc4)cc(OCc4ccc(S(=O)(=O)O)cc4)c3)cc(OCc3cc(OCc4ccc(S(=O)(=O)O)cc4)cc(OCc4ccc(S(=O)(=O)O)cc4)c3)c2)c(OCc2cc(OCc3cc(OCc4ccc(S(=O)(=O)O)cc4)cc(OCc4ccc(S(=O)(=O)O)cc4)c3)cc(OCc3cc(OCc4ccc(S(=O)(=O)O)cc4)cc(OCc4ccc(S(=O)(=O)O)cc4)c3)c2)c1OCc1cc(OCc2cc(OCc3ccccc3)cc(OCc3ccccc3)c2)cc(OCc2cc(OCc3ccccc3)cc(OCc3ccccc3)c2)c1.
What is the InChIKey of 4-[[3-[[3-[[3-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]-4-[4-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]benzoyl]-2-[[3,5-bis[[3,5-bis[(4-sulfophenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenoxy]methyl]-5-[[3,5-bis[(4-sulfophenyl)methoxy]phenyl]methoxy]phenoxy]methyl]-5-[(4-sulfophenyl)methoxy]phenoxy]methyl]benzenesulfonic acid?
The InChIKey is DHPWWCQAGNTJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C209H178O53S8/c210-207(171-57-59-172(60-58-171)235-131-159-79-189(252-132-160-81-173(236-115-143-25-9-1-10-26-143)103-174(82-160)237-116-144-27-11-2-12-28-144)111-190(80-159)253-133-161-83-175(238-117-145-29-13-3-14-30-145)104-176(84-161)239-118-146-31-15-4-16-32-146)205-77-78-206(260-140-168-97-191(254-134-164-89-181(244-123-151-41-61-197(62-42-151)263(211,212)213)107-182(90-164)245-124-152-43-63-198(64-44-152)264(214,215)216)112-192(98-168)255-135-165-91-183(246-125-153-45-65-199(66-46-153)265(217,218)219)108-184(92-165)247-126-154-47-67-200(68-48-154)266(220,221)222)209(208(205)261-141-169-99-193(256-136-162-85-177(240-119-147-33-17-5-18-34-147)105-178(86-162)241-120-148-35-19-6-20-36-148)113-194(100-169)257-137-163-87-179(242-121-149-37-21-7-22-38-149)106-180(88-163)243-122-150-39-23-8-24-40-150)262-142-170-101-195(258-138-166-93-185(248-127-155-49-69-201(70-50-155)267(223,224)225)109-186(94-166)249-128-156-51-71-202(72-52-156)268(226,227)228)114-196(102-170)259-139-167-95-187(250-129-157-53-73-203(74-54-157)269(229,230)231)110-188(96-167)251-130-158-55-75-204(76-56-158)270(232,233)234/h1-114H,115-142H2,(H,211,212,213)(H,214,215,216)(H,217,218,219)(H,220,221,222)(H,223,224,225)(H,226,227,228)(H,229,230,231)(H,232,233,234).
What are the key properties of 4-[[3-[[3-[[3-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]-4-[4-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]benzoyl]-2-[[3,5-bis[[3,5-bis[(4-sulfophenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenoxy]methyl]-5-[[3,5-bis[(4-sulfophenyl)methoxy]phenyl]methoxy]phenoxy]methyl]-5-[(4-sulfophenyl)methoxy]phenoxy]methyl]benzenesulfonic acid?
4-[[3-[[3-[[3-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]-4-[4-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]benzoyl]-2-[[3,5-bis[[3,5-bis[(4-sulfophenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenoxy]methyl]-5-[[3,5-bis[(4-sulfophenyl)methoxy]phenyl]methoxy]phenoxy]methyl]-5-[(4-sulfophenyl)methoxy]phenoxy]methyl]benzenesulfonic acid has a molecular weight of 3794.21 g/mol, XLogP of 41.10, 94 rotatable bonds, 8 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[3-[[3-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]-4-[4-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]benzoyl]-2-[[3,5-bis[[3,5-bis[(4-sulfophenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenoxy]methyl]-5-[[3,5-bis[(4-sulfophenyl)methoxy]phenyl]methoxy]phenoxy]methyl]-5-[(4-sulfophenyl)methoxy]phenoxy]methyl]benzenesulfonic acid is sourced from PubChem (CID 58480886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).