tetraethyl 14,29-bis[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-13,15,28,30,31,33-hexaethyl-3,10,18,25,32,34-hexazapentacyclo[25.3.1.15,8.112,16.120,23]tetratriaconta-1(31),5,7,12(33),13,15,20,22,27,29-decaene-6,7,21,22-tetracarboxylate

C66H92N12O8 — CID 122222758

IUPACtetraethyl 14,29-bis[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-13,15,28,30,31,33-hexaethyl-3,10,18,25,32,34-hexazapentacyclo[25.3.1.15,8.112,16.120,23]tetratriaconta-1(31),5,7,12(33),13,15,20,22,27,29-decaene-6,7,21,22-tetracarboxylate
SMILESCCOC(=O)c1c2[nH]c(c1C(=O)OCC)CNCc1c(CC)c(c(CC)c(CNc3nc(C)cc(C)n3)c1CC)CNCc1[nH]c(c(C(=O)OCC)c1C(=O)OCC)CNCc1c(CC)c(c(CC)c(CNc3nc(C)cc(C)n3)c1CC)CNC2
InChIInChI=1S/C66H92N12O8/c1-15-41-47-27-67-33-53-57(61(79)83-21-7)59(63(81)85-23-9)55(77-53)35-69-29-49-42(16-2)50(46(20-6)52(45(49)19-5)32-72-66-75-39(13)26-40(14)76-66)30-70-36-56-60(64(82)86-24-10)58(62(80)84-22-8)54(78-56)34-68-28-48(41)44(18-4)51(43(47)17-3)31-71-65-73-37(11)25-38(12)74-65/h25-26,67-70,77-78H,15-24,27-36H2,1-14H3,(H,71,73,74)(H,72,75,76)
InChIKeyQDGMPMOLEBITKU-UHFFFAOYSA-N
MW1181.54 g/mol
LogP9.93
Rot. Bonds20

About tetraethyl 14,29-bis[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-13,15,28,30,31,33-hexaethyl-3,10,18,25,32,34-hexazapentacyclo[25.3.1.15,8.112,16.120,23]tetratriaconta-1(31),5,7,12(33),13,15,20,22,27,29-decaene-6,7,21,22-tetracarboxylate

tetraethyl 14,29-bis[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-13,15,28,30,31,33-hexaethyl-3,10,18,25,32,34-hexazapentacyclo[25.3.1.15,8.112,16.120,23]tetratriaconta-1(31),5,7,12(33),13,15,20,22,27,29-decaene-6,7,21,22-tetracarboxylate (PubChem CID 122222758) has the molecular formula C66H92N12O8 and a molecular weight of 1181.54 g/mol. Its IUPAC name is tetraethyl 14,29-bis[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-13,15,28,30,31,33-hexaethyl-3,10,18,25,32,34-hexazapentacyclo[25.3.1.15,8.112,16.120,23]tetratriaconta-1(31),5,7,12(33),13,15,20,22,27,29-decaene-6,7,21,22-tetracarboxylate.

Molecular Properties

Compound Nametetraethyl 14,29-bis[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-13,15,28,30,31,33-hexaethyl-3,10,18,25,32,34-hexazapentacyclo[25.3.1.15,8.112,16.120,23]tetratriaconta-1(31),5,7,12(33),13,15,20,22,27,29-decaene-6,7,21,22-tetracarboxylate
PubChem CID122222758
Molecular FormulaC66H92N12O8
Molecular Weight1181.54 g/mol
Exact Mass1180.72
IUPAC Nametetraethyl 14,29-bis[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-13,15,28,30,31,33-hexaethyl-3,10,18,25,32,34-hexazapentacyclo[25.3.1.15,8.112,16.120,23]tetratriaconta-1(31),5,7,12(33),13,15,20,22,27,29-decaene-6,7,21,22-tetracarboxylate
SMILESCCOC(=O)c1c2[nH]c(c1C(=O)OCC)CNCc1c(CC)c(c(CC)c(CNc3nc(C)cc(C)n3)c1CC)CNCc1[nH]c(c(C(=O)OCC)c1C(=O)OCC)CNCc1c(CC)c(c(CC)c(CNc3nc(C)cc(C)n3)c1CC)CNC2
InChIInChI=1S/C66H92N12O8/c1-15-41-47-27-67-33-53-57(61(79)83-21-7)59(63(81)85-23-9)55(77-53)35-69-29-49-42(16-2)50(46(20-6)52(45(49)19-5)32-72-66-75-39(13)26-40(14)76-66)30-70-36-56-60(64(82)86-24-10)58(62(80)84-22-8)54(78-56)34-68-28-48(41)44(18-4)51(43(47)17-3)31-71-65-73-37(11)25-38(12)74-65/h25-26,67-70,77-78H,15-24,27-36H2,1-14H3,(H,71,73,74)(H,72,75,76)
InChIKeyQDGMPMOLEBITKU-UHFFFAOYSA-N
XLogP9.93
TPSA260.52 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds20
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001181.54
LogP ≤ 59.93
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze tetraethyl 14,29-bis[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-13,15,28,30,31,33-hexaethyl-3,10,18,25,32,34-hexazapentacyclo[25.3.1.15,8.112,16.120,23]tetratriaconta-1(31),5,7,12(33),13,15,20,22,27,29-decaene-6,7,21,22-tetracarboxylate with MolForge

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Related Compounds

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ethyl 1,4,5,6-tetrahydropyrrolo[3,4-d]imidazole-2-carboxylate;hydrochloride
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diethyl 3,13-diethyl-8,8,18,18-tetramethyl-7,17,21,23-tetrahydroporphyrin-2,12-dicarboxylate
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diethyl 3,13-diethyl-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2,12-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of tetraethyl 14,29-bis[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-13,15,28,30,31,33-hexaethyl-3,10,18,25,32,34-hexazapentacyclo[25.3.1.15,8.112,16.120,23]tetratriaconta-1(31),5,7,12(33),13,15,20,22,27,29-decaene-6,7,21,22-tetracarboxylate?
The IUPAC name of tetraethyl 14,29-bis[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-13,15,28,30,31,33-hexaethyl-3,10,18,25,32,34-hexazapentacyclo[25.3.1.15,8.112,16.120,23]tetratriaconta-1(31),5,7,12(33),13,15,20,22,27,29-decaene-6,7,21,22-tetracarboxylate (CID 122222758) is tetraethyl 14,29-bis[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-13,15,28,30,31,33-hexaethyl-3,10,18,25,32,34-hexazapentacyclo[25.3.1.15,8.112,16.120,23]tetratriaconta-1(31),5,7,12(33),13,15,20,22,27,29-decaene-6,7,21,22-tetracarboxylate.
What is the SMILES notation for tetraethyl 14,29-bis[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-13,15,28,30,31,33-hexaethyl-3,10,18,25,32,34-hexazapentacyclo[25.3.1.15,8.112,16.120,23]tetratriaconta-1(31),5,7,12(33),13,15,20,22,27,29-decaene-6,7,21,22-tetracarboxylate?
The canonical SMILES for tetraethyl 14,29-bis[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-13,15,28,30,31,33-hexaethyl-3,10,18,25,32,34-hexazapentacyclo[25.3.1.15,8.112,16.120,23]tetratriaconta-1(31),5,7,12(33),13,15,20,22,27,29-decaene-6,7,21,22-tetracarboxylate is CCOC(=O)c1c2[nH]c(c1C(=O)OCC)CNCc1c(CC)c(c(CC)c(CNc3nc(C)cc(C)n3)c1CC)CNCc1[nH]c(c(C(=O)OCC)c1C(=O)OCC)CNCc1c(CC)c(c(CC)c(CNc3nc(C)cc(C)n3)c1CC)CNC2.
What is the InChIKey of tetraethyl 14,29-bis[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-13,15,28,30,31,33-hexaethyl-3,10,18,25,32,34-hexazapentacyclo[25.3.1.15,8.112,16.120,23]tetratriaconta-1(31),5,7,12(33),13,15,20,22,27,29-decaene-6,7,21,22-tetracarboxylate?
The InChIKey is QDGMPMOLEBITKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H92N12O8/c1-15-41-47-27-67-33-53-57(61(79)83-21-7)59(63(81)85-23-9)55(77-53)35-69-29-49-42(16-2)50(46(20-6)52(45(49)19-5)32-72-66-75-39(13)26-40(14)76-66)30-70-36-56-60(64(82)86-24-10)58(62(80)84-22-8)54(78-56)34-68-28-48(41)44(18-4)51(43(47)17-3)31-71-65-73-37(11)25-38(12)74-65/h25-26,67-70,77-78H,15-24,27-36H2,1-14H3,(H,71,73,74)(H,72,75,76).
What are the key properties of tetraethyl 14,29-bis[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-13,15,28,30,31,33-hexaethyl-3,10,18,25,32,34-hexazapentacyclo[25.3.1.15,8.112,16.120,23]tetratriaconta-1(31),5,7,12(33),13,15,20,22,27,29-decaene-6,7,21,22-tetracarboxylate?
tetraethyl 14,29-bis[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-13,15,28,30,31,33-hexaethyl-3,10,18,25,32,34-hexazapentacyclo[25.3.1.15,8.112,16.120,23]tetratriaconta-1(31),5,7,12(33),13,15,20,22,27,29-decaene-6,7,21,22-tetracarboxylate has a molecular weight of 1181.54 g/mol, XLogP of 9.93, 20 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tetraethyl 14,29-bis[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-13,15,28,30,31,33-hexaethyl-3,10,18,25,32,34-hexazapentacyclo[25.3.1.15,8.112,16.120,23]tetratriaconta-1(31),5,7,12(33),13,15,20,22,27,29-decaene-6,7,21,22-tetracarboxylate is sourced from PubChem (CID 122222758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).