zinc bis[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 5-[[7-[3,5-bis[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonyl]phenoxy]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]oxy]benzene-1,3-dicarboxylate

C148H224N8O58Zn — CID 56601482

IUPACzinc bis[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 5-[[7-[3,5-bis[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonyl]phenoxy]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]oxy]benzene-1,3-dicarboxylate
SMILESCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC(=O)c1cc(Oc2cc3c4nc5nc(nc6[n-]c(nc7nc(nc([n-]4)c3cc2Oc2cc(C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)cc(C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)c2)-c2ccccc2-7)c2ccccc62)-c2ccccc2-5)cc(C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)c1.[Zn+2]
InChIInChI=1S/C148H224N8O58.Zn/c1-161-17-21-165-25-29-169-33-37-173-41-45-177-49-53-181-57-61-185-65-69-189-73-77-193-81-85-197-89-93-201-97-101-205-105-109-209-145(157)121-113-122(146(158)210-110-106-206-102-98-202-94-90-198-86-82-194-78-74-190-70-66-186-62-58-182-54-50-178-46-42-174-38-34-170-30-26-166-22-18-162-2)116-125(115-121)213-135-119-133-134(144-155-142-132-16-10-8-14-130(132)140(153-142)151-138-128-12-6-5-11-127(128)137(149-138)150-139-129-13-7-9-15-131(129)141(152-139)154-143(133)156-144)120-136(135)214-126-117-123(147(159)211-111-107-207-103-99-203-95-91-199-87-83-195-79-75-191-71-67-187-63-59-183-55-51-179-47-43-175-39-35-171-31-27-167-23-19-163-3)114-124(118-126)148(160)212-112-108-208-104-100-204-96-92-200-88-84-196-80-76-192-72-68-188-64-60-184-56-52-180-48-44-176-40-36-172-32-28-168-24-20-164-4;/h5-16,113-120H,17-112H2,1-4H3;/q-2;+2
InChIKeyIHKXMEYBCLBNHJ-UHFFFAOYSA-N
MW3108.81 g/mol
LogP9.65
Rot. Bonds152

About zinc bis[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 5-[[7-[3,5-bis[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonyl]phenoxy]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]oxy]benzene-1,3-dicarboxylate

zinc bis[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 5-[[7-[3,5-bis[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonyl]phenoxy]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]oxy]benzene-1,3-dicarboxylate (PubChem CID 56601482) has the molecular formula C148H224N8O58Zn and a molecular weight of 3108.81 g/mol. Its IUPAC name is zinc bis[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 5-[[7-[3,5-bis[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonyl]phenoxy]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]oxy]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namezinc bis[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 5-[[7-[3,5-bis[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonyl]phenoxy]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]oxy]benzene-1,3-dicarboxylate
PubChem CID56601482
Molecular FormulaC148H224N8O58Zn
Molecular Weight3108.81 g/mol
Exact Mass3105.41
IUPAC Namezinc bis[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 5-[[7-[3,5-bis[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonyl]phenoxy]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]oxy]benzene-1,3-dicarboxylate
SMILESCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC(=O)c1cc(Oc2cc3c4nc5nc(nc6[n-]c(nc7nc(nc([n-]4)c3cc2Oc2cc(C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)cc(C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)c2)-c2ccccc2-7)c2ccccc62)-c2ccccc2-5)cc(C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)c1.[Zn+2]
InChIInChI=1S/C148H224N8O58.Zn/c1-161-17-21-165-25-29-169-33-37-173-41-45-177-49-53-181-57-61-185-65-69-189-73-77-193-81-85-197-89-93-201-97-101-205-105-109-209-145(157)121-113-122(146(158)210-110-106-206-102-98-202-94-90-198-86-82-194-78-74-190-70-66-186-62-58-182-54-50-178-46-42-174-38-34-170-30-26-166-22-18-162-2)116-125(115-121)213-135-119-133-134(144-155-142-132-16-10-8-14-130(132)140(153-142)151-138-128-12-6-5-11-127(128)137(149-138)150-139-129-13-7-9-15-131(129)141(152-139)154-143(133)156-144)120-136(135)214-126-117-123(147(159)211-111-107-207-103-99-203-95-91-199-87-83-195-79-75-191-71-67-187-63-59-183-55-51-179-47-43-175-39-35-171-31-27-167-23-19-163-3)114-124(118-126)148(160)212-112-108-208-104-100-204-96-92-200-88-84-196-80-76-192-72-68-188-64-60-184-56-52-180-48-44-176-40-36-172-32-28-168-24-20-164-4;/h5-16,113-120H,17-112H2,1-4H3;/q-2;+2
InChIKeyIHKXMEYBCLBNHJ-UHFFFAOYSA-N
XLogP9.65
TPSA672.24 Ų
H-Bond Donors
H-Bond Acceptors64
Rotatable Bonds152
Heavy Atoms215
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003108.81
LogP ≤ 59.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1064

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze zinc bis[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 5-[[7-[3,5-bis[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonyl]phenoxy]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]oxy]benzene-1,3-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of zinc bis[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 5-[[7-[3,5-bis[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonyl]phenoxy]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]oxy]benzene-1,3-dicarboxylate?
The IUPAC name of zinc bis[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 5-[[7-[3,5-bis[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonyl]phenoxy]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]oxy]benzene-1,3-dicarboxylate (CID 56601482) is zinc bis[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 5-[[7-[3,5-bis[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonyl]phenoxy]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]oxy]benzene-1,3-dicarboxylate.
What is the SMILES notation for zinc bis[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 5-[[7-[3,5-bis[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonyl]phenoxy]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]oxy]benzene-1,3-dicarboxylate?
The canonical SMILES for zinc bis[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 5-[[7-[3,5-bis[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonyl]phenoxy]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]oxy]benzene-1,3-dicarboxylate is COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC(=O)c1cc(Oc2cc3c4nc5nc(nc6[n-]c(nc7nc(nc([n-]4)c3cc2Oc2cc(C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)cc(C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)c2)-c2ccccc2-7)c2ccccc62)-c2ccccc2-5)cc(C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)c1.[Zn+2].
What is the InChIKey of zinc bis[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 5-[[7-[3,5-bis[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonyl]phenoxy]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]oxy]benzene-1,3-dicarboxylate?
The InChIKey is IHKXMEYBCLBNHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C148H224N8O58.Zn/c1-161-17-21-165-25-29-169-33-37-173-41-45-177-49-53-181-57-61-185-65-69-189-73-77-193-81-85-197-89-93-201-97-101-205-105-109-209-145(157)121-113-122(146(158)210-110-106-206-102-98-202-94-90-198-86-82-194-78-74-190-70-66-186-62-58-182-54-50-178-46-42-174-38-34-170-30-26-166-22-18-162-2)116-125(115-121)213-135-119-133-134(144-155-142-132-16-10-8-14-130(132)140(153-142)151-138-128-12-6-5-11-127(128)137(149-138)150-139-129-13-7-9-15-131(129)141(152-139)154-143(133)156-144)120-136(135)214-126-117-123(147(159)211-111-107-207-103-99-203-95-91-199-87-83-195-79-75-191-71-67-187-63-59-183-55-51-179-47-43-175-39-35-171-31-27-167-23-19-163-3)114-124(118-126)148(160)212-112-108-208-104-100-204-96-92-200-88-84-196-80-76-192-72-68-188-64-60-184-56-52-180-48-44-176-40-36-172-32-28-168-24-20-164-4;/h5-16,113-120H,17-112H2,1-4H3;/q-2;+2.
What are the key properties of zinc bis[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 5-[[7-[3,5-bis[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonyl]phenoxy]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]oxy]benzene-1,3-dicarboxylate?
zinc bis[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 5-[[7-[3,5-bis[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonyl]phenoxy]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]oxy]benzene-1,3-dicarboxylate has a molecular weight of 3108.81 g/mol, XLogP of 9.65, 152 rotatable bonds, 0 hydrogen bond donors, and 64 hydrogen bond acceptors.
Where does this data come from?
All data for zinc bis[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 5-[[7-[3,5-bis[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonyl]phenoxy]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]oxy]benzene-1,3-dicarboxylate is sourced from PubChem (CID 56601482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).