5,6,7,8-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 54215244

IUPAC5,6,7,8-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)C1C2C3NC4NC(NC5NC(NC6NC(NC(N3)C2C(C(C)(C)C)C(C(C)(C)C)C1C(C)(C)C)C1CCCCC61)C1CCCCC51)C1CCCCC41
InChIInChI=1S/C48H88N8/c1-45(2,3)33-31-32(34(46(4,5)6)36(48(10,11)12)35(33)47(7,8)9)44-55-42-30-24-18-16-22-28(30)40(53-42)51-38-26-20-14-13-19-25(26)37(49-38)50-39-27-21-15-17-23-29(27)41(52-39)54-43(31)56-44/h25-44,49-56H,13-24H2,1-12H3
InChIKeyGQKHRRKZPOXUHY-UHFFFAOYSA-N
MW777.29 g/mol
LogP7.69
Rot. Bonds

About 5,6,7,8-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

5,6,7,8-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 54215244) has the molecular formula C48H88N8 and a molecular weight of 777.29 g/mol. Its IUPAC name is 5,6,7,8-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 Name5,6,7,8-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 CID54215244
Molecular FormulaC48H88N8
Molecular Weight777.29 g/mol
Exact Mass776.71
IUPAC Name5,6,7,8-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)C1C2C3NC4NC(NC5NC(NC6NC(NC(N3)C2C(C(C)(C)C)C(C(C)(C)C)C1C(C)(C)C)C1CCCCC61)C1CCCCC51)C1CCCCC41
InChIInChI=1S/C48H88N8/c1-45(2,3)33-31-32(34(46(4,5)6)36(48(10,11)12)35(33)47(7,8)9)44-55-42-30-24-18-16-22-28(30)40(53-42)51-38-26-20-14-13-19-25(26)37(49-38)50-39-27-21-15-17-23-29(27)41(52-39)54-43(31)56-44/h25-44,49-56H,13-24H2,1-12H3
InChIKeyGQKHRRKZPOXUHY-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 5,6,7,8-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 5,6,7,8-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 5,6,7,8-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 54215244) is 5,6,7,8-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 5,6,7,8-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 5,6,7,8-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)C1C2C3NC4NC(NC5NC(NC6NC(NC(N3)C2C(C(C)(C)C)C(C(C)(C)C)C1C(C)(C)C)C1CCCCC61)C1CCCCC51)C1CCCCC41.
What is the InChIKey of 5,6,7,8-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 GQKHRRKZPOXUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H88N8/c1-45(2,3)33-31-32(34(46(4,5)6)36(48(10,11)12)35(33)47(7,8)9)44-55-42-30-24-18-16-22-28(30)40(53-42)51-38-26-20-14-13-19-25(26)37(49-38)50-39-27-21-15-17-23-29(27)41(52-39)54-43(31)56-44/h25-44,49-56H,13-24H2,1-12H3.
What are the key properties of 5,6,7,8-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?
5,6,7,8-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 5,6,7,8-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 54215244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).