dimethyl 2,7,12,17-tetraphenyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,19,21,23-tridecaene-21,22-dicarboxylate

C52H36N4O4 — CID 135443521

IUPACdimethyl 2,7,12,17-tetraphenyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,19,21,23-tridecaene-21,22-dicarboxylate
SMILESCOC(=O)c1cc2c(cc1C(=O)OC)-c1nc-2c(-c2ccccc2)c2ccc([nH]2)c(-c2ccccc2)c2nc(c(-c3ccccc3)c3ccc([nH]3)c1-c1ccccc1)C=C2
InChIInChI=1S/C52H36N4O4/c1-59-51(57)37-29-35-36(30-38(37)52(58)60-2)50-48(34-21-13-6-14-22-34)44-28-26-42(55-44)46(32-17-9-4-10-18-32)40-24-23-39(53-40)45(31-15-7-3-8-16-31)41-25-27-43(54-41)47(49(35)56-50)33-19-11-5-12-20-33/h3-30,54-55H,1-2H3/b45-39-,45-41-,46-40-,46-42-,47-43-,48-44-,49-47-,50-48-
InChIKeyKUESUVMNNWDDQM-OVWLOWEBSA-N
MW780.88 g/mol
LogP12.06
Rot. Bonds6

About dimethyl 2,7,12,17-tetraphenyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,19,21,23-tridecaene-21,22-dicarboxylate

dimethyl 2,7,12,17-tetraphenyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,19,21,23-tridecaene-21,22-dicarboxylate (PubChem CID 135443521) has the molecular formula C52H36N4O4 and a molecular weight of 780.88 g/mol. Its IUPAC name is dimethyl 2,7,12,17-tetraphenyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,19,21,23-tridecaene-21,22-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2,7,12,17-tetraphenyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,19,21,23-tridecaene-21,22-dicarboxylate
PubChem CID135443521
Molecular FormulaC52H36N4O4
Molecular Weight780.88 g/mol
Exact Mass780.27
IUPAC Namedimethyl 2,7,12,17-tetraphenyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,19,21,23-tridecaene-21,22-dicarboxylate
SMILESCOC(=O)c1cc2c(cc1C(=O)OC)-c1nc-2c(-c2ccccc2)c2ccc([nH]2)c(-c2ccccc2)c2nc(c(-c3ccccc3)c3ccc([nH]3)c1-c1ccccc1)C=C2
InChIInChI=1S/C52H36N4O4/c1-59-51(57)37-29-35-36(30-38(37)52(58)60-2)50-48(34-21-13-6-14-22-34)44-28-26-42(55-44)46(32-17-9-4-10-18-32)40-24-23-39(53-40)45(31-15-7-3-8-16-31)41-25-27-43(54-41)47(49(35)56-50)33-19-11-5-12-20-33/h3-30,54-55H,1-2H3/b45-39-,45-41-,46-40-,46-42-,47-43-,48-44-,49-47-,50-48-
InChIKeyKUESUVMNNWDDQM-OVWLOWEBSA-N
XLogP12.06
TPSA109.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.88
LogP ≤ 512.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze dimethyl 2,7,12,17-tetraphenyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,19,21,23-tridecaene-21,22-dicarboxylate with MolForge

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Related Compounds

dimethyl 2,7,12,17-tetraphenyl-25,27-diaza-26,28-diazanidahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,19,21,23-tridecaene-21,22-dicarboxylate;nickel(2+)
CID 15884671
methyl 4-(10,15,20-triphenyl-21,22-dihydroporphyrin-5-yl)benzoate
CID 171991341
21-methyl-2,7,12,17-tetraphenyl-21,24,25,26,27-pentazahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(24),2,4,6,8(26),9,11,13,15,17,19,22-dodecaene
CID 136739940
dimethyl 1-methyl-2-(5,10,15,20-tetraphenyl-21,22-dihydroporphyrin-2-yl)pyrrole-3,4-dicarboxylate
CID 10941919
CID 175208777
CID 175208777
5-(2-methoxyphenyl)-10,15,20-triphenyl-21,23-dihydroporphyrin
CID 136740277
dimethyl 4-[15-[3,4-bis(methoxycarbonyl)phenyl]-10,20-bis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]benzene-1,2-dicarboxylate
CID 138115791
copper 5,10,15,20-tetraphenyl-21,22-dihydroporphyrin
CID 57348333
N-methyl-4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzamide
CID 136642660
5-[3,5-dimethyl-6-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)pyrazin-2-yl]-10,15,20-triphenyl-21,23-dihydroporphyrin
CID 101445463
methyl N-(10,20-diphenyl-23,24-dihydroporphyrin-5-yl)carbamate
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15-(4-methoxyphenyl)-10,20-bis(4-methylphenyl)-5-phenyl-21,22-dihydroporphyrin
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Frequently Asked Questions

What is the IUPAC name of dimethyl 2,7,12,17-tetraphenyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,19,21,23-tridecaene-21,22-dicarboxylate?
The IUPAC name of dimethyl 2,7,12,17-tetraphenyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,19,21,23-tridecaene-21,22-dicarboxylate (CID 135443521) is dimethyl 2,7,12,17-tetraphenyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,19,21,23-tridecaene-21,22-dicarboxylate.
What is the SMILES notation for dimethyl 2,7,12,17-tetraphenyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,19,21,23-tridecaene-21,22-dicarboxylate?
The canonical SMILES for dimethyl 2,7,12,17-tetraphenyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,19,21,23-tridecaene-21,22-dicarboxylate is COC(=O)c1cc2c(cc1C(=O)OC)-c1nc-2c(-c2ccccc2)c2ccc([nH]2)c(-c2ccccc2)c2nc(c(-c3ccccc3)c3ccc([nH]3)c1-c1ccccc1)C=C2.
What is the InChIKey of dimethyl 2,7,12,17-tetraphenyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,19,21,23-tridecaene-21,22-dicarboxylate?
The InChIKey is KUESUVMNNWDDQM-OVWLOWEBSA-N. The full InChI is InChI=1S/C52H36N4O4/c1-59-51(57)37-29-35-36(30-38(37)52(58)60-2)50-48(34-21-13-6-14-22-34)44-28-26-42(55-44)46(32-17-9-4-10-18-32)40-24-23-39(53-40)45(31-15-7-3-8-16-31)41-25-27-43(54-41)47(49(35)56-50)33-19-11-5-12-20-33/h3-30,54-55H,1-2H3/b45-39-,45-41-,46-40-,46-42-,47-43-,48-44-,49-47-,50-48-.
What are the key properties of dimethyl 2,7,12,17-tetraphenyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,19,21,23-tridecaene-21,22-dicarboxylate?
dimethyl 2,7,12,17-tetraphenyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,19,21,23-tridecaene-21,22-dicarboxylate has a molecular weight of 780.88 g/mol, XLogP of 12.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,7,12,17-tetraphenyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,19,21,23-tridecaene-21,22-dicarboxylate is sourced from PubChem (CID 135443521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).