14-tert-butyl-5,6-dimethyl-2,9,11,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,12,14,16-octaene

C19H20N4 — CID 23257800

IUPAC14-tert-butyl-5,6-dimethyl-2,9,11,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,12,14,16-octaene
SMILESCc1cc2nc3nc4cc(C(C)(C)C)ccn4c3nc2cc1C
InChIInChI=1S/C19H20N4/c1-11-8-14-15(9-12(11)2)21-18-17(20-14)22-16-10-13(19(3,4)5)6-7-23(16)18/h6-10H,1-5H3
InChIKeyVCCXULMTEAZGNY-UHFFFAOYSA-N
MW304.40 g/mol
LogP4.35
Rot. Bonds

About 14-tert-butyl-5,6-dimethyl-2,9,11,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,12,14,16-octaene

14-tert-butyl-5,6-dimethyl-2,9,11,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,12,14,16-octaene (PubChem CID 23257800) has the molecular formula C19H20N4 and a molecular weight of 304.40 g/mol. Its IUPAC name is 14-tert-butyl-5,6-dimethyl-2,9,11,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,12,14,16-octaene.

Molecular Properties

Compound Name14-tert-butyl-5,6-dimethyl-2,9,11,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,12,14,16-octaene
PubChem CID23257800
Molecular FormulaC19H20N4
Molecular Weight304.40 g/mol
Exact Mass304.17
IUPAC Name14-tert-butyl-5,6-dimethyl-2,9,11,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,12,14,16-octaene
SMILESCc1cc2nc3nc4cc(C(C)(C)C)ccn4c3nc2cc1C
InChIInChI=1S/C19H20N4/c1-11-8-14-15(9-12(11)2)21-18-17(20-14)22-16-10-13(19(3,4)5)6-7-23(16)18/h6-10H,1-5H3
InChIKeyVCCXULMTEAZGNY-UHFFFAOYSA-N
XLogP4.35
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.40
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 14-tert-butyl-5,6-dimethyl-2,9,11,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,12,14,16-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-tert-butyl-5,6-dimethyl-2,9,11,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,12,14,16-octaene?
The IUPAC name of 14-tert-butyl-5,6-dimethyl-2,9,11,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,12,14,16-octaene (CID 23257800) is 14-tert-butyl-5,6-dimethyl-2,9,11,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,12,14,16-octaene.
What is the SMILES notation for 14-tert-butyl-5,6-dimethyl-2,9,11,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,12,14,16-octaene?
The canonical SMILES for 14-tert-butyl-5,6-dimethyl-2,9,11,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,12,14,16-octaene is Cc1cc2nc3nc4cc(C(C)(C)C)ccn4c3nc2cc1C.
What is the InChIKey of 14-tert-butyl-5,6-dimethyl-2,9,11,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,12,14,16-octaene?
The InChIKey is VCCXULMTEAZGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4/c1-11-8-14-15(9-12(11)2)21-18-17(20-14)22-16-10-13(19(3,4)5)6-7-23(16)18/h6-10H,1-5H3.
What are the key properties of 14-tert-butyl-5,6-dimethyl-2,9,11,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,12,14,16-octaene?
14-tert-butyl-5,6-dimethyl-2,9,11,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,12,14,16-octaene has a molecular weight of 304.40 g/mol, XLogP of 4.35, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-tert-butyl-5,6-dimethyl-2,9,11,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,12,14,16-octaene is sourced from PubChem (CID 23257800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).