tetratert-butyl 7,16,21,30,45,50-hexaoxo-40,55,62,71-tetrathia-1,8,11,15,22,25,29,36,44,51,79,87-dodecazanonacyclo[49.7.7.736,44.68,15.622,29.23,6.217,20.231,34.246,49]dononaconta-3(92),4,6(91),17(84),18,20(83),31,33,46,48,66,75-dodecaene-11,25,79,87-tetracarboxylate

C96H144N12O14S4 — CID 102182390

IUPACtetratert-butyl 7,16,21,30,45,50-hexaoxo-40,55,62,71-tetrathia-1,8,11,15,22,25,29,36,44,51,79,87-dodecazanonacyclo[49.7.7.736,44.68,15.622,29.23,6.217,20.231,34.246,49]dononaconta-3(92),4,6(91),17(84),18,20(83),31,33,46,48,66,75-dodecaene-11,25,79,87-tetracarboxylate
SMILESCC(C)(C)OC(=O)N1CCCN2CCN(C(=O)OC(C)(C)C)CCCN(CC1)C(=O)c1ccc(cc1)CN1CCCSCCCN(CCCSCCC1)C(=O)c1ccc(cc1)C(=O)N1CCCSCCCN(CCCSCCC1)Cc1ccc(cc1)C(=O)N1CCCN(C(=O)OC(C)(C)C)CCN(CCCN(C(=O)OC(C)(C)C)CC1)C(=O)c1ccc(cc1)C2=O
InChIInChI=1S/C96H144N12O14S4/c1-93(2,3)119-89(115)105-51-15-47-103-59-63-107(91(117)121-95(7,8)9)49-13-45-101(57-61-105)85(111)77-29-25-75(26-30-77)73-97-41-17-65-123-69-21-53-99(54-22-70-124-66-18-42-97)83(109)79-33-35-80(36-34-79)84(110)100-55-23-71-125-67-19-43-98(44-20-68-126-72-24-56-100)74-76-27-31-78(32-28-76)86(112)102-46-14-50-108(92(118)122-96(10,11)12)64-60-104(88(114)82-39-37-81(38-40-82)87(103)113)48-16-52-106(62-58-102)90(116)120-94(4,5)6/h25-40H,13-24,41-74H2,1-12H3
InChIKeyQRABLSLDFZGIKH-UHFFFAOYSA-N
MW1818.55 g/mol
LogP15.67
Rot. Bonds

About tetratert-butyl 7,16,21,30,45,50-hexaoxo-40,55,62,71-tetrathia-1,8,11,15,22,25,29,36,44,51,79,87-dodecazanonacyclo[49.7.7.736,44.68,15.622,29.23,6.217,20.231,34.246,49]dononaconta-3(92),4,6(91),17(84),18,20(83),31,33,46,48,66,75-dodecaene-11,25,79,87-tetracarboxylate

tetratert-butyl 7,16,21,30,45,50-hexaoxo-40,55,62,71-tetrathia-1,8,11,15,22,25,29,36,44,51,79,87-dodecazanonacyclo[49.7.7.736,44.68,15.622,29.23,6.217,20.231,34.246,49]dononaconta-3(92),4,6(91),17(84),18,20(83),31,33,46,48,66,75-dodecaene-11,25,79,87-tetracarboxylate (PubChem CID 102182390) has the molecular formula C96H144N12O14S4 and a molecular weight of 1818.55 g/mol. Its IUPAC name is tetratert-butyl 7,16,21,30,45,50-hexaoxo-40,55,62,71-tetrathia-1,8,11,15,22,25,29,36,44,51,79,87-dodecazanonacyclo[49.7.7.736,44.68,15.622,29.23,6.217,20.231,34.246,49]dononaconta-3(92),4,6(91),17(84),18,20(83),31,33,46,48,66,75-dodecaene-11,25,79,87-tetracarboxylate.

Molecular Properties

Compound Nametetratert-butyl 7,16,21,30,45,50-hexaoxo-40,55,62,71-tetrathia-1,8,11,15,22,25,29,36,44,51,79,87-dodecazanonacyclo[49.7.7.736,44.68,15.622,29.23,6.217,20.231,34.246,49]dononaconta-3(92),4,6(91),17(84),18,20(83),31,33,46,48,66,75-dodecaene-11,25,79,87-tetracarboxylate
PubChem CID102182390
Molecular FormulaC96H144N12O14S4
Molecular Weight1818.55 g/mol
Exact Mass1816.98
IUPAC Nametetratert-butyl 7,16,21,30,45,50-hexaoxo-40,55,62,71-tetrathia-1,8,11,15,22,25,29,36,44,51,79,87-dodecazanonacyclo[49.7.7.736,44.68,15.622,29.23,6.217,20.231,34.246,49]dononaconta-3(92),4,6(91),17(84),18,20(83),31,33,46,48,66,75-dodecaene-11,25,79,87-tetracarboxylate
SMILESCC(C)(C)OC(=O)N1CCCN2CCN(C(=O)OC(C)(C)C)CCCN(CC1)C(=O)c1ccc(cc1)CN1CCCSCCCN(CCCSCCC1)C(=O)c1ccc(cc1)C(=O)N1CCCSCCCN(CCCSCCC1)Cc1ccc(cc1)C(=O)N1CCCN(C(=O)OC(C)(C)C)CCN(CCCN(C(=O)OC(C)(C)C)CC1)C(=O)c1ccc(cc1)C2=O
InChIInChI=1S/C96H144N12O14S4/c1-93(2,3)119-89(115)105-51-15-47-103-59-63-107(91(117)121-95(7,8)9)49-13-45-101(57-61-105)85(111)77-29-25-75(26-30-77)73-97-41-17-65-123-69-21-53-99(54-22-70-124-66-18-42-97)83(109)79-33-35-80(36-34-79)84(110)100-55-23-71-125-67-19-43-98(44-20-68-126-72-24-56-100)74-76-27-31-78(32-28-76)86(112)102-46-14-50-108(92(118)122-96(10,11)12)64-60-104(88(114)82-39-37-81(38-40-82)87(103)113)48-16-52-106(62-58-102)90(116)120-94(4,5)6/h25-40H,13-24,41-74H2,1-12H3
InChIKeyQRABLSLDFZGIKH-UHFFFAOYSA-N
XLogP15.67
TPSA246.50 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001818.55
LogP ≤ 515.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze tetratert-butyl 7,16,21,30,45,50-hexaoxo-40,55,62,71-tetrathia-1,8,11,15,22,25,29,36,44,51,79,87-dodecazanonacyclo[49.7.7.736,44.68,15.622,29.23,6.217,20.231,34.246,49]dononaconta-3(92),4,6(91),17(84),18,20(83),31,33,46,48,66,75-dodecaene-11,25,79,87-tetracarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tetratert-butyl 7,16,21,30,45,50-hexaoxo-40,55,62,71-tetrathia-1,8,11,15,22,25,29,36,44,51,79,87-dodecazanonacyclo[49.7.7.736,44.68,15.622,29.23,6.217,20.231,34.246,49]dononaconta-3(92),4,6(91),17(84),18,20(83),31,33,46,48,66,75-dodecaene-11,25,79,87-tetracarboxylate?
The IUPAC name of tetratert-butyl 7,16,21,30,45,50-hexaoxo-40,55,62,71-tetrathia-1,8,11,15,22,25,29,36,44,51,79,87-dodecazanonacyclo[49.7.7.736,44.68,15.622,29.23,6.217,20.231,34.246,49]dononaconta-3(92),4,6(91),17(84),18,20(83),31,33,46,48,66,75-dodecaene-11,25,79,87-tetracarboxylate (CID 102182390) is tetratert-butyl 7,16,21,30,45,50-hexaoxo-40,55,62,71-tetrathia-1,8,11,15,22,25,29,36,44,51,79,87-dodecazanonacyclo[49.7.7.736,44.68,15.622,29.23,6.217,20.231,34.246,49]dononaconta-3(92),4,6(91),17(84),18,20(83),31,33,46,48,66,75-dodecaene-11,25,79,87-tetracarboxylate.
What is the SMILES notation for tetratert-butyl 7,16,21,30,45,50-hexaoxo-40,55,62,71-tetrathia-1,8,11,15,22,25,29,36,44,51,79,87-dodecazanonacyclo[49.7.7.736,44.68,15.622,29.23,6.217,20.231,34.246,49]dononaconta-3(92),4,6(91),17(84),18,20(83),31,33,46,48,66,75-dodecaene-11,25,79,87-tetracarboxylate?
The canonical SMILES for tetratert-butyl 7,16,21,30,45,50-hexaoxo-40,55,62,71-tetrathia-1,8,11,15,22,25,29,36,44,51,79,87-dodecazanonacyclo[49.7.7.736,44.68,15.622,29.23,6.217,20.231,34.246,49]dononaconta-3(92),4,6(91),17(84),18,20(83),31,33,46,48,66,75-dodecaene-11,25,79,87-tetracarboxylate is CC(C)(C)OC(=O)N1CCCN2CCN(C(=O)OC(C)(C)C)CCCN(CC1)C(=O)c1ccc(cc1)CN1CCCSCCCN(CCCSCCC1)C(=O)c1ccc(cc1)C(=O)N1CCCSCCCN(CCCSCCC1)Cc1ccc(cc1)C(=O)N1CCCN(C(=O)OC(C)(C)C)CCN(CCCN(C(=O)OC(C)(C)C)CC1)C(=O)c1ccc(cc1)C2=O.
What is the InChIKey of tetratert-butyl 7,16,21,30,45,50-hexaoxo-40,55,62,71-tetrathia-1,8,11,15,22,25,29,36,44,51,79,87-dodecazanonacyclo[49.7.7.736,44.68,15.622,29.23,6.217,20.231,34.246,49]dononaconta-3(92),4,6(91),17(84),18,20(83),31,33,46,48,66,75-dodecaene-11,25,79,87-tetracarboxylate?
The InChIKey is QRABLSLDFZGIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H144N12O14S4/c1-93(2,3)119-89(115)105-51-15-47-103-59-63-107(91(117)121-95(7,8)9)49-13-45-101(57-61-105)85(111)77-29-25-75(26-30-77)73-97-41-17-65-123-69-21-53-99(54-22-70-124-66-18-42-97)83(109)79-33-35-80(36-34-79)84(110)100-55-23-71-125-67-19-43-98(44-20-68-126-72-24-56-100)74-76-27-31-78(32-28-76)86(112)102-46-14-50-108(92(118)122-96(10,11)12)64-60-104(88(114)82-39-37-81(38-40-82)87(103)113)48-16-52-106(62-58-102)90(116)120-94(4,5)6/h25-40H,13-24,41-74H2,1-12H3.
What are the key properties of tetratert-butyl 7,16,21,30,45,50-hexaoxo-40,55,62,71-tetrathia-1,8,11,15,22,25,29,36,44,51,79,87-dodecazanonacyclo[49.7.7.736,44.68,15.622,29.23,6.217,20.231,34.246,49]dononaconta-3(92),4,6(91),17(84),18,20(83),31,33,46,48,66,75-dodecaene-11,25,79,87-tetracarboxylate?
tetratert-butyl 7,16,21,30,45,50-hexaoxo-40,55,62,71-tetrathia-1,8,11,15,22,25,29,36,44,51,79,87-dodecazanonacyclo[49.7.7.736,44.68,15.622,29.23,6.217,20.231,34.246,49]dononaconta-3(92),4,6(91),17(84),18,20(83),31,33,46,48,66,75-dodecaene-11,25,79,87-tetracarboxylate has a molecular weight of 1818.55 g/mol, XLogP of 15.67, 0 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tetratert-butyl 7,16,21,30,45,50-hexaoxo-40,55,62,71-tetrathia-1,8,11,15,22,25,29,36,44,51,79,87-dodecazanonacyclo[49.7.7.736,44.68,15.622,29.23,6.217,20.231,34.246,49]dononaconta-3(92),4,6(91),17(84),18,20(83),31,33,46,48,66,75-dodecaene-11,25,79,87-tetracarboxylate is sourced from PubChem (CID 102182390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).