6,10-ditert-butyl-1,19-dimethyl-5,7,9,15-tetrazahexacyclo[17.2.1.02,18.04,16.05,14.08,13]docosa-2,4(16),6,8(13),9,11,14,17-octaene

C28H34N4 — CID 118372398

IUPAC6,10-ditert-butyl-1,19-dimethyl-5,7,9,15-tetrazahexacyclo[17.2.1.02,18.04,16.05,14.08,13]docosa-2,4(16),6,8(13),9,11,14,17-octaene
SMILESCC(C)(C)c1ccc2c(n1)nc(C(C)(C)C)n1c3cc4c(cc3nc21)C1(C)CCC4(C)C1
InChIInChI=1S/C28H34N4/c1-25(2,3)21-10-9-16-22(30-21)31-24(26(4,5)6)32-20-14-18-17(13-19(20)29-23(16)32)27(7)11-12-28(18,8)15-27/h9-10,13-14H,11-12,15H2,1-8H3
InChIKeyXWEHOTJCHUXKLJ-UHFFFAOYSA-N
MW426.61 g/mol
LogP6.74
Rot. Bonds

About 6,10-ditert-butyl-1,19-dimethyl-5,7,9,15-tetrazahexacyclo[17.2.1.02,18.04,16.05,14.08,13]docosa-2,4(16),6,8(13),9,11,14,17-octaene

6,10-ditert-butyl-1,19-dimethyl-5,7,9,15-tetrazahexacyclo[17.2.1.02,18.04,16.05,14.08,13]docosa-2,4(16),6,8(13),9,11,14,17-octaene (PubChem CID 118372398) has the molecular formula C28H34N4 and a molecular weight of 426.61 g/mol. Its IUPAC name is 6,10-ditert-butyl-1,19-dimethyl-5,7,9,15-tetrazahexacyclo[17.2.1.02,18.04,16.05,14.08,13]docosa-2,4(16),6,8(13),9,11,14,17-octaene.

Molecular Properties

Compound Name6,10-ditert-butyl-1,19-dimethyl-5,7,9,15-tetrazahexacyclo[17.2.1.02,18.04,16.05,14.08,13]docosa-2,4(16),6,8(13),9,11,14,17-octaene
PubChem CID118372398
Molecular FormulaC28H34N4
Molecular Weight426.61 g/mol
Exact Mass426.28
IUPAC Name6,10-ditert-butyl-1,19-dimethyl-5,7,9,15-tetrazahexacyclo[17.2.1.02,18.04,16.05,14.08,13]docosa-2,4(16),6,8(13),9,11,14,17-octaene
SMILESCC(C)(C)c1ccc2c(n1)nc(C(C)(C)C)n1c3cc4c(cc3nc21)C1(C)CCC4(C)C1
InChIInChI=1S/C28H34N4/c1-25(2,3)21-10-9-16-22(30-21)31-24(26(4,5)6)32-20-14-18-17(13-19(20)29-23(16)32)27(7)11-12-28(18,8)15-27/h9-10,13-14H,11-12,15H2,1-8H3
InChIKeyXWEHOTJCHUXKLJ-UHFFFAOYSA-N
XLogP6.74
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.61
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6,10-ditert-butyl-1,19-dimethyl-5,7,9,15-tetrazahexacyclo[17.2.1.02,18.04,16.05,14.08,13]docosa-2,4(16),6,8(13),9,11,14,17-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,10-ditert-butyl-1,19-dimethyl-5,7,9,15-tetrazahexacyclo[17.2.1.02,18.04,16.05,14.08,13]docosa-2,4(16),6,8(13),9,11,14,17-octaene?
The IUPAC name of 6,10-ditert-butyl-1,19-dimethyl-5,7,9,15-tetrazahexacyclo[17.2.1.02,18.04,16.05,14.08,13]docosa-2,4(16),6,8(13),9,11,14,17-octaene (CID 118372398) is 6,10-ditert-butyl-1,19-dimethyl-5,7,9,15-tetrazahexacyclo[17.2.1.02,18.04,16.05,14.08,13]docosa-2,4(16),6,8(13),9,11,14,17-octaene.
What is the SMILES notation for 6,10-ditert-butyl-1,19-dimethyl-5,7,9,15-tetrazahexacyclo[17.2.1.02,18.04,16.05,14.08,13]docosa-2,4(16),6,8(13),9,11,14,17-octaene?
The canonical SMILES for 6,10-ditert-butyl-1,19-dimethyl-5,7,9,15-tetrazahexacyclo[17.2.1.02,18.04,16.05,14.08,13]docosa-2,4(16),6,8(13),9,11,14,17-octaene is CC(C)(C)c1ccc2c(n1)nc(C(C)(C)C)n1c3cc4c(cc3nc21)C1(C)CCC4(C)C1.
What is the InChIKey of 6,10-ditert-butyl-1,19-dimethyl-5,7,9,15-tetrazahexacyclo[17.2.1.02,18.04,16.05,14.08,13]docosa-2,4(16),6,8(13),9,11,14,17-octaene?
The InChIKey is XWEHOTJCHUXKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4/c1-25(2,3)21-10-9-16-22(30-21)31-24(26(4,5)6)32-20-14-18-17(13-19(20)29-23(16)32)27(7)11-12-28(18,8)15-27/h9-10,13-14H,11-12,15H2,1-8H3.
What are the key properties of 6,10-ditert-butyl-1,19-dimethyl-5,7,9,15-tetrazahexacyclo[17.2.1.02,18.04,16.05,14.08,13]docosa-2,4(16),6,8(13),9,11,14,17-octaene?
6,10-ditert-butyl-1,19-dimethyl-5,7,9,15-tetrazahexacyclo[17.2.1.02,18.04,16.05,14.08,13]docosa-2,4(16),6,8(13),9,11,14,17-octaene has a molecular weight of 426.61 g/mol, XLogP of 6.74, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,10-ditert-butyl-1,19-dimethyl-5,7,9,15-tetrazahexacyclo[17.2.1.02,18.04,16.05,14.08,13]docosa-2,4(16),6,8(13),9,11,14,17-octaene is sourced from PubChem (CID 118372398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).