dimethyl 2,7,12,17-tetrakis(4-methoxyphenyl)-21,22,28,29,30,31-hexazaheptacyclo[16.9.1.13,6.18,11.113,16.019,27.021,25]hentriaconta-1(28),2,4,6,8(30),9,11,13,15,17,22,24-dodecaene-23,24-dicarboxylate

C57H48N6O8 — CID 50925227

IUPACdimethyl 2,7,12,17-tetrakis(4-methoxyphenyl)-21,22,28,29,30,31-hexazaheptacyclo[16.9.1.13,6.18,11.113,16.019,27.021,25]hentriaconta-1(28),2,4,6,8(30),9,11,13,15,17,22,24-dodecaene-23,24-dicarboxylate
SMILESCOC(=O)c1nn2c(c1C(=O)OC)CC1c3nc(c(-c4ccc(OC)cc4)c4ccc([nH]4)c(-c4ccc(OC)cc4)c4nc(c(-c5ccc(OC)cc5)c5ccc([nH]5)c3-c3ccc(OC)cc3)C=C4)C1C2
InChIInChI=1S/C57H48N6O8/c1-66-35-15-7-31(8-16-35)48-41-23-24-42(58-41)49(32-9-17-36(67-2)18-10-32)44-26-28-46(60-44)51(34-13-21-38(69-4)22-14-34)54-40-30-63-47(52(56(64)70-5)55(62-63)57(65)71-6)29-39(40)53(61-54)50(45-27-25-43(48)59-45)33-11-19-37(68-3)20-12-33/h7-28,39-40,59-60H,29-30H2,1-6H3/b48-41-,48-43-,49-42-,49-44-,50-45-,51-46-,53-50-,54-51-
InChIKeyPRIZVRFZUBWIAE-CZWOMPRNSA-N
MW945.04 g/mol
LogP11.08
Rot. Bonds10

About dimethyl 2,7,12,17-tetrakis(4-methoxyphenyl)-21,22,28,29,30,31-hexazaheptacyclo[16.9.1.13,6.18,11.113,16.019,27.021,25]hentriaconta-1(28),2,4,6,8(30),9,11,13,15,17,22,24-dodecaene-23,24-dicarboxylate

dimethyl 2,7,12,17-tetrakis(4-methoxyphenyl)-21,22,28,29,30,31-hexazaheptacyclo[16.9.1.13,6.18,11.113,16.019,27.021,25]hentriaconta-1(28),2,4,6,8(30),9,11,13,15,17,22,24-dodecaene-23,24-dicarboxylate (PubChem CID 50925227) has the molecular formula C57H48N6O8 and a molecular weight of 945.04 g/mol. Its IUPAC name is dimethyl 2,7,12,17-tetrakis(4-methoxyphenyl)-21,22,28,29,30,31-hexazaheptacyclo[16.9.1.13,6.18,11.113,16.019,27.021,25]hentriaconta-1(28),2,4,6,8(30),9,11,13,15,17,22,24-dodecaene-23,24-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2,7,12,17-tetrakis(4-methoxyphenyl)-21,22,28,29,30,31-hexazaheptacyclo[16.9.1.13,6.18,11.113,16.019,27.021,25]hentriaconta-1(28),2,4,6,8(30),9,11,13,15,17,22,24-dodecaene-23,24-dicarboxylate
PubChem CID50925227
Molecular FormulaC57H48N6O8
Molecular Weight945.04 g/mol
Exact Mass944.35
IUPAC Namedimethyl 2,7,12,17-tetrakis(4-methoxyphenyl)-21,22,28,29,30,31-hexazaheptacyclo[16.9.1.13,6.18,11.113,16.019,27.021,25]hentriaconta-1(28),2,4,6,8(30),9,11,13,15,17,22,24-dodecaene-23,24-dicarboxylate
SMILESCOC(=O)c1nn2c(c1C(=O)OC)CC1c3nc(c(-c4ccc(OC)cc4)c4ccc([nH]4)c(-c4ccc(OC)cc4)c4nc(c(-c5ccc(OC)cc5)c5ccc([nH]5)c3-c3ccc(OC)cc3)C=C4)C1C2
InChIInChI=1S/C57H48N6O8/c1-66-35-15-7-31(8-16-35)48-41-23-24-42(58-41)49(32-9-17-36(67-2)18-10-32)44-26-28-46(60-44)51(34-13-21-38(69-4)22-14-34)54-40-30-63-47(52(56(64)70-5)55(62-63)57(65)71-6)29-39(40)53(61-54)50(45-27-25-43(48)59-45)33-11-19-37(68-3)20-12-33/h7-28,39-40,59-60H,29-30H2,1-6H3/b48-41-,48-43-,49-42-,49-44-,50-45-,51-46-,53-50-,54-51-
InChIKeyPRIZVRFZUBWIAE-CZWOMPRNSA-N
XLogP11.08
TPSA164.70 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500945.04
LogP ≤ 511.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze dimethyl 2,7,12,17-tetrakis(4-methoxyphenyl)-21,22,28,29,30,31-hexazaheptacyclo[16.9.1.13,6.18,11.113,16.019,27.021,25]hentriaconta-1(28),2,4,6,8(30),9,11,13,15,17,22,24-dodecaene-23,24-dicarboxylate with MolForge

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Related Compounds

dimethyl 2,7,12,17-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,22,28,29,30,31-hexazaheptacyclo[16.9.1.13,6.18,11.113,16.019,27.021,25]hentriaconta-1(28),2,4,6,8(30),9,11,13,15,17,22,24-dodecaene-23,24-dicarboxylate
CID 162648582
5-(4-methoxyphenyl)-10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin
CID 135778239
methyl 4-[10,20-bis(4-methoxyphenyl)-15-(4-nitrophenyl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 135536094
iron;4-[10,15,20-tris(4-methoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol
CID 175729519
4-[20-(4-methoxyphenyl)-10,15-bis(4-sulfonatophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonate
CID 136803851
5,15-bis(4-methoxyphenyl)-10,20-bis(4-nitrophenyl)-21,23-dihydroporphyrin
CID 135496782
15-(4-methoxyphenyl)-10,20-bis(4-methylphenyl)-5-phenyl-21,22-dihydroporphyrin
CID 57355028
methyl 4-(10,15,20-triphenyl-21,22-dihydroporphyrin-5-yl)benzoate
CID 171991341
methyl 4-[10,20-diethynyl-15-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 177459677
5-methoxy-2-[10,15,20-tris(4-methoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol
CID 136703562
5,10,15,20-tetrakis(4-methoxyphenyl)-7-nitro-21,23-dihydroporphyrin
CID 135524200
5-(4-methoxyphenyl)-10,15,20-trimethyl-21,22-dihydroporphyrin
CID 102450798

Frequently Asked Questions

What is the IUPAC name of dimethyl 2,7,12,17-tetrakis(4-methoxyphenyl)-21,22,28,29,30,31-hexazaheptacyclo[16.9.1.13,6.18,11.113,16.019,27.021,25]hentriaconta-1(28),2,4,6,8(30),9,11,13,15,17,22,24-dodecaene-23,24-dicarboxylate?
The IUPAC name of dimethyl 2,7,12,17-tetrakis(4-methoxyphenyl)-21,22,28,29,30,31-hexazaheptacyclo[16.9.1.13,6.18,11.113,16.019,27.021,25]hentriaconta-1(28),2,4,6,8(30),9,11,13,15,17,22,24-dodecaene-23,24-dicarboxylate (CID 50925227) is dimethyl 2,7,12,17-tetrakis(4-methoxyphenyl)-21,22,28,29,30,31-hexazaheptacyclo[16.9.1.13,6.18,11.113,16.019,27.021,25]hentriaconta-1(28),2,4,6,8(30),9,11,13,15,17,22,24-dodecaene-23,24-dicarboxylate.
What is the SMILES notation for dimethyl 2,7,12,17-tetrakis(4-methoxyphenyl)-21,22,28,29,30,31-hexazaheptacyclo[16.9.1.13,6.18,11.113,16.019,27.021,25]hentriaconta-1(28),2,4,6,8(30),9,11,13,15,17,22,24-dodecaene-23,24-dicarboxylate?
The canonical SMILES for dimethyl 2,7,12,17-tetrakis(4-methoxyphenyl)-21,22,28,29,30,31-hexazaheptacyclo[16.9.1.13,6.18,11.113,16.019,27.021,25]hentriaconta-1(28),2,4,6,8(30),9,11,13,15,17,22,24-dodecaene-23,24-dicarboxylate is COC(=O)c1nn2c(c1C(=O)OC)CC1c3nc(c(-c4ccc(OC)cc4)c4ccc([nH]4)c(-c4ccc(OC)cc4)c4nc(c(-c5ccc(OC)cc5)c5ccc([nH]5)c3-c3ccc(OC)cc3)C=C4)C1C2.
What is the InChIKey of dimethyl 2,7,12,17-tetrakis(4-methoxyphenyl)-21,22,28,29,30,31-hexazaheptacyclo[16.9.1.13,6.18,11.113,16.019,27.021,25]hentriaconta-1(28),2,4,6,8(30),9,11,13,15,17,22,24-dodecaene-23,24-dicarboxylate?
The InChIKey is PRIZVRFZUBWIAE-CZWOMPRNSA-N. The full InChI is InChI=1S/C57H48N6O8/c1-66-35-15-7-31(8-16-35)48-41-23-24-42(58-41)49(32-9-17-36(67-2)18-10-32)44-26-28-46(60-44)51(34-13-21-38(69-4)22-14-34)54-40-30-63-47(52(56(64)70-5)55(62-63)57(65)71-6)29-39(40)53(61-54)50(45-27-25-43(48)59-45)33-11-19-37(68-3)20-12-33/h7-28,39-40,59-60H,29-30H2,1-6H3/b48-41-,48-43-,49-42-,49-44-,50-45-,51-46-,53-50-,54-51-.
What are the key properties of dimethyl 2,7,12,17-tetrakis(4-methoxyphenyl)-21,22,28,29,30,31-hexazaheptacyclo[16.9.1.13,6.18,11.113,16.019,27.021,25]hentriaconta-1(28),2,4,6,8(30),9,11,13,15,17,22,24-dodecaene-23,24-dicarboxylate?
dimethyl 2,7,12,17-tetrakis(4-methoxyphenyl)-21,22,28,29,30,31-hexazaheptacyclo[16.9.1.13,6.18,11.113,16.019,27.021,25]hentriaconta-1(28),2,4,6,8(30),9,11,13,15,17,22,24-dodecaene-23,24-dicarboxylate has a molecular weight of 945.04 g/mol, XLogP of 11.08, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,7,12,17-tetrakis(4-methoxyphenyl)-21,22,28,29,30,31-hexazaheptacyclo[16.9.1.13,6.18,11.113,16.019,27.021,25]hentriaconta-1(28),2,4,6,8(30),9,11,13,15,17,22,24-dodecaene-23,24-dicarboxylate is sourced from PubChem (CID 50925227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).