dimethyl 2,7,12,17-tetraphenyl-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

C53H40N6O4 — CID 50925085

IUPACdimethyl 2,7,12,17-tetraphenyl-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(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc([nH]5)c3-c3ccccc3)C=C4)C1C2
InChIInChI=1S/C53H40N6O4/c1-62-52(60)48-43-29-35-36(30-59(43)58-51(48)53(61)63-2)50-47(34-21-13-6-14-22-34)42-28-26-40(56-42)45(32-17-9-4-10-18-32)38-24-23-37(54-38)44(31-15-7-3-8-16-31)39-25-27-41(55-39)46(49(35)57-50)33-19-11-5-12-20-33/h3-28,35-36,55-56H,29-30H2,1-2H3/b44-37-,44-39-,45-38-,45-40-,46-41-,47-42-,49-46-,50-47-
InChIKeyRIQJJCXSGQLUHB-WPXGIWSQSA-N
MW824.94 g/mol
LogP11.05
Rot. Bonds6

About dimethyl 2,7,12,17-tetraphenyl-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-tetraphenyl-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 50925085) has the molecular formula C53H40N6O4 and a molecular weight of 824.94 g/mol. Its IUPAC name is dimethyl 2,7,12,17-tetraphenyl-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-tetraphenyl-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 CID50925085
Molecular FormulaC53H40N6O4
Molecular Weight824.94 g/mol
Exact Mass824.31
IUPAC Namedimethyl 2,7,12,17-tetraphenyl-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(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc([nH]5)c3-c3ccccc3)C=C4)C1C2
InChIInChI=1S/C53H40N6O4/c1-62-52(60)48-43-29-35-36(30-59(43)58-51(48)53(61)63-2)50-47(34-21-13-6-14-22-34)42-28-26-40(56-42)45(32-17-9-4-10-18-32)38-24-23-37(54-38)44(31-15-7-3-8-16-31)39-25-27-41(55-39)46(49(35)57-50)33-19-11-5-12-20-33/h3-28,35-36,55-56H,29-30H2,1-2H3/b44-37-,44-39-,45-38-,45-40-,46-41-,47-42-,49-46-,50-47-
InChIKeyRIQJJCXSGQLUHB-WPXGIWSQSA-N
XLogP11.05
TPSA127.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.94
LogP ≤ 511.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze dimethyl 2,7,12,17-tetraphenyl-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-tetraphenyl-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-tetraphenyl-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 50925085) is dimethyl 2,7,12,17-tetraphenyl-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-tetraphenyl-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-tetraphenyl-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(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc([nH]5)c3-c3ccccc3)C=C4)C1C2.
What is the InChIKey of dimethyl 2,7,12,17-tetraphenyl-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 RIQJJCXSGQLUHB-WPXGIWSQSA-N. The full InChI is InChI=1S/C53H40N6O4/c1-62-52(60)48-43-29-35-36(30-59(43)58-51(48)53(61)63-2)50-47(34-21-13-6-14-22-34)42-28-26-40(56-42)45(32-17-9-4-10-18-32)38-24-23-37(54-38)44(31-15-7-3-8-16-31)39-25-27-41(55-39)46(49(35)57-50)33-19-11-5-12-20-33/h3-28,35-36,55-56H,29-30H2,1-2H3/b44-37-,44-39-,45-38-,45-40-,46-41-,47-42-,49-46-,50-47-.
What are the key properties of dimethyl 2,7,12,17-tetraphenyl-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-tetraphenyl-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 824.94 g/mol, XLogP of 11.05, 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-tetraphenyl-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 50925085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).