dimethyl 2,7,12,17-tetrakis(4-methylphenyl)-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

C57H48N6O4 — CID 50925226

IUPACdimethyl 2,7,12,17-tetrakis(4-methylphenyl)-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(C)cc4)c4ccc([nH]4)c(-c4ccc(C)cc4)c4nc(c(-c5ccc(C)cc5)c5ccc([nH]5)c3-c3ccc(C)cc3)C=C4)C1C2
InChIInChI=1S/C57H48N6O4/c1-31-7-15-35(16-8-31)48-41-23-24-42(58-41)49(36-17-9-32(2)10-18-36)44-26-28-46(60-44)51(38-21-13-34(4)14-22-38)54-40-30-63-47(52(56(64)66-5)55(62-63)57(65)67-6)29-39(40)53(61-54)50(45-27-25-43(48)59-45)37-19-11-33(3)12-20-37/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-
InChIKeyBSBDISGZMOHLRX-CZWOMPRNSA-N
MW881.05 g/mol
LogP12.28
Rot. Bonds6

About dimethyl 2,7,12,17-tetrakis(4-methylphenyl)-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-methylphenyl)-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 50925226) has the molecular formula C57H48N6O4 and a molecular weight of 881.05 g/mol. Its IUPAC name is dimethyl 2,7,12,17-tetrakis(4-methylphenyl)-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-methylphenyl)-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 CID50925226
Molecular FormulaC57H48N6O4
Molecular Weight881.05 g/mol
Exact Mass880.37
IUPAC Namedimethyl 2,7,12,17-tetrakis(4-methylphenyl)-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(C)cc4)c4ccc([nH]4)c(-c4ccc(C)cc4)c4nc(c(-c5ccc(C)cc5)c5ccc([nH]5)c3-c3ccc(C)cc3)C=C4)C1C2
InChIInChI=1S/C57H48N6O4/c1-31-7-15-35(16-8-31)48-41-23-24-42(58-41)49(36-17-9-32(2)10-18-36)44-26-28-46(60-44)51(38-21-13-34(4)14-22-38)54-40-30-63-47(52(56(64)66-5)55(62-63)57(65)67-6)29-39(40)53(61-54)50(45-27-25-43(48)59-45)37-19-11-33(3)12-20-37/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-
InChIKeyBSBDISGZMOHLRX-CZWOMPRNSA-N
XLogP12.28
TPSA127.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.05
LogP ≤ 512.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze dimethyl 2,7,12,17-tetrakis(4-methylphenyl)-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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Frequently Asked Questions

What is the IUPAC name of dimethyl 2,7,12,17-tetrakis(4-methylphenyl)-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-methylphenyl)-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 50925226) is dimethyl 2,7,12,17-tetrakis(4-methylphenyl)-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-methylphenyl)-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-methylphenyl)-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(C)cc4)c4ccc([nH]4)c(-c4ccc(C)cc4)c4nc(c(-c5ccc(C)cc5)c5ccc([nH]5)c3-c3ccc(C)cc3)C=C4)C1C2.
What is the InChIKey of dimethyl 2,7,12,17-tetrakis(4-methylphenyl)-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 BSBDISGZMOHLRX-CZWOMPRNSA-N. The full InChI is InChI=1S/C57H48N6O4/c1-31-7-15-35(16-8-31)48-41-23-24-42(58-41)49(36-17-9-32(2)10-18-36)44-26-28-46(60-44)51(38-21-13-34(4)14-22-38)54-40-30-63-47(52(56(64)66-5)55(62-63)57(65)67-6)29-39(40)53(61-54)50(45-27-25-43(48)59-45)37-19-11-33(3)12-20-37/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-methylphenyl)-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-methylphenyl)-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 881.05 g/mol, XLogP of 12.28, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,7,12,17-tetrakis(4-methylphenyl)-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 50925226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).