tetraethyl 6,12,18,24-tetraphenyl-4,10,16,22-tetrazapentacyclo[19.3.0.03,7.09,13.015,19]tetracosa-1(21),3(7),5,9(13),11,15(19),17,23-octaene-5,11,17,23-tetracarboxylate

C56H52N4O8 — CID 11803863

IUPACtetraethyl 6,12,18,24-tetraphenyl-4,10,16,22-tetrazapentacyclo[19.3.0.03,7.09,13.015,19]tetracosa-1(21),3(7),5,9(13),11,15(19),17,23-octaene-5,11,17,23-tetracarboxylate
SMILESCCOC(=O)c1[nH]c2c(c1-c1ccccc1)Cc1[nH]c(C(=O)OCC)c(-c3ccccc3)c1Cc1[nH]c(C(=O)OCC)c(-c3ccccc3)c1Cc1[nH]c(C(=O)OCC)c(-c3ccccc3)c1C2
InChIInChI=1S/C56H52N4O8/c1-5-65-53(61)49-45(33-21-13-9-14-22-33)37-29-42-39(47(35-25-17-11-18-26-35)51(58-42)55(63)67-7-3)31-44-40(48(36-27-19-12-20-28-36)52(60-44)56(64)68-8-4)32-43-38(30-41(37)57-49)46(34-23-15-10-16-24-34)50(59-43)54(62)66-6-2/h9-28,57-60H,5-8,29-32H2,1-4H3
InChIKeyXIPGGFSVGUJMDT-UHFFFAOYSA-N
MW909.05 g/mol
LogP11.05
Rot. Bonds12

About tetraethyl 6,12,18,24-tetraphenyl-4,10,16,22-tetrazapentacyclo[19.3.0.03,7.09,13.015,19]tetracosa-1(21),3(7),5,9(13),11,15(19),17,23-octaene-5,11,17,23-tetracarboxylate

tetraethyl 6,12,18,24-tetraphenyl-4,10,16,22-tetrazapentacyclo[19.3.0.03,7.09,13.015,19]tetracosa-1(21),3(7),5,9(13),11,15(19),17,23-octaene-5,11,17,23-tetracarboxylate (PubChem CID 11803863) has the molecular formula C56H52N4O8 and a molecular weight of 909.05 g/mol. Its IUPAC name is tetraethyl 6,12,18,24-tetraphenyl-4,10,16,22-tetrazapentacyclo[19.3.0.03,7.09,13.015,19]tetracosa-1(21),3(7),5,9(13),11,15(19),17,23-octaene-5,11,17,23-tetracarboxylate.

Molecular Properties

Compound Nametetraethyl 6,12,18,24-tetraphenyl-4,10,16,22-tetrazapentacyclo[19.3.0.03,7.09,13.015,19]tetracosa-1(21),3(7),5,9(13),11,15(19),17,23-octaene-5,11,17,23-tetracarboxylate
PubChem CID11803863
Molecular FormulaC56H52N4O8
Molecular Weight909.05 g/mol
Exact Mass908.38
IUPAC Nametetraethyl 6,12,18,24-tetraphenyl-4,10,16,22-tetrazapentacyclo[19.3.0.03,7.09,13.015,19]tetracosa-1(21),3(7),5,9(13),11,15(19),17,23-octaene-5,11,17,23-tetracarboxylate
SMILESCCOC(=O)c1[nH]c2c(c1-c1ccccc1)Cc1[nH]c(C(=O)OCC)c(-c3ccccc3)c1Cc1[nH]c(C(=O)OCC)c(-c3ccccc3)c1Cc1[nH]c(C(=O)OCC)c(-c3ccccc3)c1C2
InChIInChI=1S/C56H52N4O8/c1-5-65-53(61)49-45(33-21-13-9-14-22-33)37-29-42-39(47(35-25-17-11-18-26-35)51(58-42)55(63)67-7-3)31-44-40(48(36-27-19-12-20-28-36)52(60-44)56(64)68-8-4)32-43-38(30-41(37)57-49)46(34-23-15-10-16-24-34)50(59-43)54(62)66-6-2/h9-28,57-60H,5-8,29-32H2,1-4H3
InChIKeyXIPGGFSVGUJMDT-UHFFFAOYSA-N
XLogP11.05
TPSA168.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500909.05
LogP ≤ 511.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tetraethyl 6,12,18,24-tetraphenyl-4,10,16,22-tetrazapentacyclo[19.3.0.03,7.09,13.015,19]tetracosa-1(21),3(7),5,9(13),11,15(19),17,23-octaene-5,11,17,23-tetracarboxylate with MolForge

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Related Compounds

ethyl 3,5-diphenyl-1H-pyrrole-2-carboxylate
CID 291770
benzyl 3,4-dibenzyl-5-formyl-1H-pyrrole-2-carboxylate
CID 44293877
3-[18-(2-Carboxyethyl)-8,13-bis(1,2-dibenzoyloxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid
CID 25074420
benzyl 5-{[5-[(benzyloxy)carbonyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl}-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylate
CID 5123242
[2-(Tert-butylamino)-2-oxoethyl] 4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzoate
CID 136239029
Dibenzyl 5,5'-[(3,4-diethyl-1H-pyrrole-2,5-diyl)bis(methylene)]bis[4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylate]
CID 10628875
Meso-tetra(4-carboxyphenyl)porphine tetramethyl ester
CID 135414044
5-(4-Methoxycarbonylphenyl)-10,15,20-triphenylporphyrin
CID 135471107
Benzyl 5,5'-methylenebis(3,4-dimethyl-1H-pyrrole-2-carboxylate)
CID 564162
2,5-Bis(5-benzyloxycarbonyl-3-ethyl-4-methylpyrrol-2-ylmethyl)-3,4-diethylpyrrole
CID 13870527
benzyl 5-[[5-benzyloxycarbonyl-3,4-bis(2-ethoxy-2-oxo-ethyl)-1H-pyrrol-2-yl]methyl]-3,4-bis(2-ethoxy-2-oxo-ethyl)-1H-pyrrole-2-carboxylate
CID 371503
ethyl 4,5-dimethyl-3-phenyl-1H-pyrrole-2-carboxylate
CID 291172

Frequently Asked Questions

What is the IUPAC name of tetraethyl 6,12,18,24-tetraphenyl-4,10,16,22-tetrazapentacyclo[19.3.0.03,7.09,13.015,19]tetracosa-1(21),3(7),5,9(13),11,15(19),17,23-octaene-5,11,17,23-tetracarboxylate?
The IUPAC name of tetraethyl 6,12,18,24-tetraphenyl-4,10,16,22-tetrazapentacyclo[19.3.0.03,7.09,13.015,19]tetracosa-1(21),3(7),5,9(13),11,15(19),17,23-octaene-5,11,17,23-tetracarboxylate (CID 11803863) is tetraethyl 6,12,18,24-tetraphenyl-4,10,16,22-tetrazapentacyclo[19.3.0.03,7.09,13.015,19]tetracosa-1(21),3(7),5,9(13),11,15(19),17,23-octaene-5,11,17,23-tetracarboxylate.
What is the SMILES notation for tetraethyl 6,12,18,24-tetraphenyl-4,10,16,22-tetrazapentacyclo[19.3.0.03,7.09,13.015,19]tetracosa-1(21),3(7),5,9(13),11,15(19),17,23-octaene-5,11,17,23-tetracarboxylate?
The canonical SMILES for tetraethyl 6,12,18,24-tetraphenyl-4,10,16,22-tetrazapentacyclo[19.3.0.03,7.09,13.015,19]tetracosa-1(21),3(7),5,9(13),11,15(19),17,23-octaene-5,11,17,23-tetracarboxylate is CCOC(=O)c1[nH]c2c(c1-c1ccccc1)Cc1[nH]c(C(=O)OCC)c(-c3ccccc3)c1Cc1[nH]c(C(=O)OCC)c(-c3ccccc3)c1Cc1[nH]c(C(=O)OCC)c(-c3ccccc3)c1C2.
What is the InChIKey of tetraethyl 6,12,18,24-tetraphenyl-4,10,16,22-tetrazapentacyclo[19.3.0.03,7.09,13.015,19]tetracosa-1(21),3(7),5,9(13),11,15(19),17,23-octaene-5,11,17,23-tetracarboxylate?
The InChIKey is XIPGGFSVGUJMDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H52N4O8/c1-5-65-53(61)49-45(33-21-13-9-14-22-33)37-29-42-39(47(35-25-17-11-18-26-35)51(58-42)55(63)67-7-3)31-44-40(48(36-27-19-12-20-28-36)52(60-44)56(64)68-8-4)32-43-38(30-41(37)57-49)46(34-23-15-10-16-24-34)50(59-43)54(62)66-6-2/h9-28,57-60H,5-8,29-32H2,1-4H3.
What are the key properties of tetraethyl 6,12,18,24-tetraphenyl-4,10,16,22-tetrazapentacyclo[19.3.0.03,7.09,13.015,19]tetracosa-1(21),3(7),5,9(13),11,15(19),17,23-octaene-5,11,17,23-tetracarboxylate?
tetraethyl 6,12,18,24-tetraphenyl-4,10,16,22-tetrazapentacyclo[19.3.0.03,7.09,13.015,19]tetracosa-1(21),3(7),5,9(13),11,15(19),17,23-octaene-5,11,17,23-tetracarboxylate has a molecular weight of 909.05 g/mol, XLogP of 11.05, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetraethyl 6,12,18,24-tetraphenyl-4,10,16,22-tetrazapentacyclo[19.3.0.03,7.09,13.015,19]tetracosa-1(21),3(7),5,9(13),11,15(19),17,23-octaene-5,11,17,23-tetracarboxylate is sourced from PubChem (CID 11803863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).