6,15,24,33-tetratert-butyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane

C48H88N8 — CID 45051993

IUPAC6,15,24,33-tetratert-butyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
SMILESCC(C)(C)C1CCC2C3NC(NC4NC(NC5NC(NC6NC(N3)C3CC(C(C)(C)C)CCC63)C3CC(C(C)(C)C)CCC53)C3CC(C(C)(C)C)CCC43)C2C1
InChIInChI=1S/C48H88N8/c1-45(2,3)25-13-17-29-33(21-25)41-49-37(29)54-42-35-23-27(47(7,8)9)15-19-31(35)39(51-42)56-44-36-24-28(48(10,11)12)16-20-32(36)40(52-44)55-43-34-22-26(46(4,5)6)14-18-30(34)38(50-43)53-41/h25-44,49-56H,13-24H2,1-12H3
InChIKeyAUJBAAYHECYNQS-UHFFFAOYSA-N
MW777.29 g/mol
LogP7.69
Rot. Bonds

About 6,15,24,33-tetratert-butyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane

6,15,24,33-tetratert-butyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane (PubChem CID 45051993) has the molecular formula C48H88N8 and a molecular weight of 777.29 g/mol. Its IUPAC name is 6,15,24,33-tetratert-butyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane.

Molecular Properties

Compound Name6,15,24,33-tetratert-butyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
PubChem CID45051993
Molecular FormulaC48H88N8
Molecular Weight777.29 g/mol
Exact Mass776.71
IUPAC Name6,15,24,33-tetratert-butyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
SMILESCC(C)(C)C1CCC2C3NC(NC4NC(NC5NC(NC6NC(N3)C3CC(C(C)(C)C)CCC63)C3CC(C(C)(C)C)CCC53)C3CC(C(C)(C)C)CCC43)C2C1
InChIInChI=1S/C48H88N8/c1-45(2,3)25-13-17-29-33(21-25)41-49-37(29)54-42-35-23-27(47(7,8)9)15-19-31(35)39(51-42)56-44-36-24-28(48(10,11)12)16-20-32(36)40(52-44)55-43-34-22-26(46(4,5)6)14-18-30(34)38(50-43)53-41/h25-44,49-56H,13-24H2,1-12H3
InChIKeyAUJBAAYHECYNQS-UHFFFAOYSA-N
XLogP7.69
TPSA96.24 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500777.29
LogP ≤ 57.69
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze 6,15,24,33-tetratert-butyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,15,24,33-tetratert-butyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
The IUPAC name of 6,15,24,33-tetratert-butyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane (CID 45051993) is 6,15,24,33-tetratert-butyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane.
What is the SMILES notation for 6,15,24,33-tetratert-butyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
The canonical SMILES for 6,15,24,33-tetratert-butyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane is CC(C)(C)C1CCC2C3NC(NC4NC(NC5NC(NC6NC(N3)C3CC(C(C)(C)C)CCC63)C3CC(C(C)(C)C)CCC53)C3CC(C(C)(C)C)CCC43)C2C1.
What is the InChIKey of 6,15,24,33-tetratert-butyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
The InChIKey is AUJBAAYHECYNQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H88N8/c1-45(2,3)25-13-17-29-33(21-25)41-49-37(29)54-42-35-23-27(47(7,8)9)15-19-31(35)39(51-42)56-44-36-24-28(48(10,11)12)16-20-32(36)40(52-44)55-43-34-22-26(46(4,5)6)14-18-30(34)38(50-43)53-41/h25-44,49-56H,13-24H2,1-12H3.
What are the key properties of 6,15,24,33-tetratert-butyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
6,15,24,33-tetratert-butyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane has a molecular weight of 777.29 g/mol, XLogP of 7.69, 0 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,15,24,33-tetratert-butyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane is sourced from PubChem (CID 45051993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).