7,15,31,39-tetratert-butyl-3,19,27,43-tetraoxa-11,35-diazaheptacyclo[43.3.1.121,25.04,9.013,18.028,33.037,42]pentaconta-1(49),4(9),5,7,13(18),14,16,21(50),22,24,28(33),29,31,37(42),38,40,45,47-octadecaene

C60H74N2O4 — CID 10843364

IUPAC7,15,31,39-tetratert-butyl-3,19,27,43-tetraoxa-11,35-diazaheptacyclo[43.3.1.121,25.04,9.013,18.028,33.037,42]pentaconta-1(49),4(9),5,7,13(18),14,16,21(50),22,24,28(33),29,31,37(42),38,40,45,47-octadecaene
SMILESCC(C)(C)c1ccc2c(c1)CNCc1cc(C(C)(C)C)ccc1OCc1cccc(c1)COc1ccc(C(C)(C)C)cc1CNCc1cc(C(C)(C)C)ccc1OCc1cccc(c1)CO2
InChIInChI=1S/C60H74N2O4/c1-57(2,3)49-19-23-53-45(29-49)33-61-34-46-30-50(58(4,5)6)20-24-54(46)64-39-43-17-14-18-44(28-43)40-66-56-26-22-52(60(10,11)12)32-48(56)36-62-35-47-31-51(59(7,8)9)21-25-55(47)65-38-42-16-13-15-41(27-42)37-63-53/h13-32,61-62H,33-40H2,1-12H3
InChIKeyXRHCWIFMVAJZFD-UHFFFAOYSA-N
MW887.26 g/mol
LogP14.09
Rot. Bonds

About 7,15,31,39-tetratert-butyl-3,19,27,43-tetraoxa-11,35-diazaheptacyclo[43.3.1.121,25.04,9.013,18.028,33.037,42]pentaconta-1(49),4(9),5,7,13(18),14,16,21(50),22,24,28(33),29,31,37(42),38,40,45,47-octadecaene

7,15,31,39-tetratert-butyl-3,19,27,43-tetraoxa-11,35-diazaheptacyclo[43.3.1.121,25.04,9.013,18.028,33.037,42]pentaconta-1(49),4(9),5,7,13(18),14,16,21(50),22,24,28(33),29,31,37(42),38,40,45,47-octadecaene (PubChem CID 10843364) has the molecular formula C60H74N2O4 and a molecular weight of 887.26 g/mol. Its IUPAC name is 7,15,31,39-tetratert-butyl-3,19,27,43-tetraoxa-11,35-diazaheptacyclo[43.3.1.121,25.04,9.013,18.028,33.037,42]pentaconta-1(49),4(9),5,7,13(18),14,16,21(50),22,24,28(33),29,31,37(42),38,40,45,47-octadecaene.

Molecular Properties

Compound Name7,15,31,39-tetratert-butyl-3,19,27,43-tetraoxa-11,35-diazaheptacyclo[43.3.1.121,25.04,9.013,18.028,33.037,42]pentaconta-1(49),4(9),5,7,13(18),14,16,21(50),22,24,28(33),29,31,37(42),38,40,45,47-octadecaene
PubChem CID10843364
Molecular FormulaC60H74N2O4
Molecular Weight887.26 g/mol
Exact Mass886.56
IUPAC Name7,15,31,39-tetratert-butyl-3,19,27,43-tetraoxa-11,35-diazaheptacyclo[43.3.1.121,25.04,9.013,18.028,33.037,42]pentaconta-1(49),4(9),5,7,13(18),14,16,21(50),22,24,28(33),29,31,37(42),38,40,45,47-octadecaene
SMILESCC(C)(C)c1ccc2c(c1)CNCc1cc(C(C)(C)C)ccc1OCc1cccc(c1)COc1ccc(C(C)(C)C)cc1CNCc1cc(C(C)(C)C)ccc1OCc1cccc(c1)CO2
InChIInChI=1S/C60H74N2O4/c1-57(2,3)49-19-23-53-45(29-49)33-61-34-46-30-50(58(4,5)6)20-24-54(46)64-39-43-17-14-18-44(28-43)40-66-56-26-22-52(60(10,11)12)32-48(56)36-62-35-47-31-51(59(7,8)9)21-25-55(47)65-38-42-16-13-15-41(27-42)37-63-53/h13-32,61-62H,33-40H2,1-12H3
InChIKeyXRHCWIFMVAJZFD-UHFFFAOYSA-N
XLogP14.09
TPSA60.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500887.26
LogP ≤ 514.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 7,15,31,39-tetratert-butyl-3,19,27,43-tetraoxa-11,35-diazaheptacyclo[43.3.1.121,25.04,9.013,18.028,33.037,42]pentaconta-1(49),4(9),5,7,13(18),14,16,21(50),22,24,28(33),29,31,37(42),38,40,45,47-octadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,15,31,39-tetratert-butyl-3,19,27,43-tetraoxa-11,35-diazaheptacyclo[43.3.1.121,25.04,9.013,18.028,33.037,42]pentaconta-1(49),4(9),5,7,13(18),14,16,21(50),22,24,28(33),29,31,37(42),38,40,45,47-octadecaene?
The IUPAC name of 7,15,31,39-tetratert-butyl-3,19,27,43-tetraoxa-11,35-diazaheptacyclo[43.3.1.121,25.04,9.013,18.028,33.037,42]pentaconta-1(49),4(9),5,7,13(18),14,16,21(50),22,24,28(33),29,31,37(42),38,40,45,47-octadecaene (CID 10843364) is 7,15,31,39-tetratert-butyl-3,19,27,43-tetraoxa-11,35-diazaheptacyclo[43.3.1.121,25.04,9.013,18.028,33.037,42]pentaconta-1(49),4(9),5,7,13(18),14,16,21(50),22,24,28(33),29,31,37(42),38,40,45,47-octadecaene.
What is the SMILES notation for 7,15,31,39-tetratert-butyl-3,19,27,43-tetraoxa-11,35-diazaheptacyclo[43.3.1.121,25.04,9.013,18.028,33.037,42]pentaconta-1(49),4(9),5,7,13(18),14,16,21(50),22,24,28(33),29,31,37(42),38,40,45,47-octadecaene?
The canonical SMILES for 7,15,31,39-tetratert-butyl-3,19,27,43-tetraoxa-11,35-diazaheptacyclo[43.3.1.121,25.04,9.013,18.028,33.037,42]pentaconta-1(49),4(9),5,7,13(18),14,16,21(50),22,24,28(33),29,31,37(42),38,40,45,47-octadecaene is CC(C)(C)c1ccc2c(c1)CNCc1cc(C(C)(C)C)ccc1OCc1cccc(c1)COc1ccc(C(C)(C)C)cc1CNCc1cc(C(C)(C)C)ccc1OCc1cccc(c1)CO2.
What is the InChIKey of 7,15,31,39-tetratert-butyl-3,19,27,43-tetraoxa-11,35-diazaheptacyclo[43.3.1.121,25.04,9.013,18.028,33.037,42]pentaconta-1(49),4(9),5,7,13(18),14,16,21(50),22,24,28(33),29,31,37(42),38,40,45,47-octadecaene?
The InChIKey is XRHCWIFMVAJZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H74N2O4/c1-57(2,3)49-19-23-53-45(29-49)33-61-34-46-30-50(58(4,5)6)20-24-54(46)64-39-43-17-14-18-44(28-43)40-66-56-26-22-52(60(10,11)12)32-48(56)36-62-35-47-31-51(59(7,8)9)21-25-55(47)65-38-42-16-13-15-41(27-42)37-63-53/h13-32,61-62H,33-40H2,1-12H3.
What are the key properties of 7,15,31,39-tetratert-butyl-3,19,27,43-tetraoxa-11,35-diazaheptacyclo[43.3.1.121,25.04,9.013,18.028,33.037,42]pentaconta-1(49),4(9),5,7,13(18),14,16,21(50),22,24,28(33),29,31,37(42),38,40,45,47-octadecaene?
7,15,31,39-tetratert-butyl-3,19,27,43-tetraoxa-11,35-diazaheptacyclo[43.3.1.121,25.04,9.013,18.028,33.037,42]pentaconta-1(49),4(9),5,7,13(18),14,16,21(50),22,24,28(33),29,31,37(42),38,40,45,47-octadecaene has a molecular weight of 887.26 g/mol, XLogP of 14.09, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,15,31,39-tetratert-butyl-3,19,27,43-tetraoxa-11,35-diazaheptacyclo[43.3.1.121,25.04,9.013,18.028,33.037,42]pentaconta-1(49),4(9),5,7,13(18),14,16,21(50),22,24,28(33),29,31,37(42),38,40,45,47-octadecaene is sourced from PubChem (CID 10843364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).