5-tert-butyl-14-(2,6-dimethylphenyl)-4,6,14,17-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,8,10,12,15-octaene

C25H24N4 — CID 170672545

IUPAC5-tert-butyl-14-(2,6-dimethylphenyl)-4,6,14,17-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,8,10,12,15-octaene
SMILESCc1cccc(C)c1-n1ccc2c3ccc4nc(C(C)(C)C)ncc4c3ncc21
InChIInChI=1S/C25H24N4/c1-15-7-6-8-16(2)23(15)29-12-11-17-18-9-10-20-19(22(18)26-14-21(17)29)13-27-24(28-20)25(3,4)5/h6-14H,1-5H3
InChIKeyQHJUYWTXKVCWRP-UHFFFAOYSA-N
MW380.50 g/mol
LogP6.04
Rot. Bonds1

About 5-tert-butyl-14-(2,6-dimethylphenyl)-4,6,14,17-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,8,10,12,15-octaene

5-tert-butyl-14-(2,6-dimethylphenyl)-4,6,14,17-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,8,10,12,15-octaene (PubChem CID 170672545) has the molecular formula C25H24N4 and a molecular weight of 380.50 g/mol. Its IUPAC name is 5-tert-butyl-14-(2,6-dimethylphenyl)-4,6,14,17-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,8,10,12,15-octaene.

Molecular Properties

Compound Name5-tert-butyl-14-(2,6-dimethylphenyl)-4,6,14,17-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,8,10,12,15-octaene
PubChem CID170672545
Molecular FormulaC25H24N4
Molecular Weight380.50 g/mol
Exact Mass380.20
IUPAC Name5-tert-butyl-14-(2,6-dimethylphenyl)-4,6,14,17-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,8,10,12,15-octaene
SMILESCc1cccc(C)c1-n1ccc2c3ccc4nc(C(C)(C)C)ncc4c3ncc21
InChIInChI=1S/C25H24N4/c1-15-7-6-8-16(2)23(15)29-12-11-17-18-9-10-20-19(22(18)26-14-21(17)29)13-27-24(28-20)25(3,4)5/h6-14H,1-5H3
InChIKeyQHJUYWTXKVCWRP-UHFFFAOYSA-N
XLogP6.04
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.50
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 5-tert-butyl-14-(2,6-dimethylphenyl)-4,6,14,17-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,8,10,12,15-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-14-(2,6-dimethylphenyl)-4,6,14,17-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,8,10,12,15-octaene?
The IUPAC name of 5-tert-butyl-14-(2,6-dimethylphenyl)-4,6,14,17-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,8,10,12,15-octaene (CID 170672545) is 5-tert-butyl-14-(2,6-dimethylphenyl)-4,6,14,17-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,8,10,12,15-octaene.
What is the SMILES notation for 5-tert-butyl-14-(2,6-dimethylphenyl)-4,6,14,17-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,8,10,12,15-octaene?
The canonical SMILES for 5-tert-butyl-14-(2,6-dimethylphenyl)-4,6,14,17-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,8,10,12,15-octaene is Cc1cccc(C)c1-n1ccc2c3ccc4nc(C(C)(C)C)ncc4c3ncc21.
What is the InChIKey of 5-tert-butyl-14-(2,6-dimethylphenyl)-4,6,14,17-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,8,10,12,15-octaene?
The InChIKey is QHJUYWTXKVCWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4/c1-15-7-6-8-16(2)23(15)29-12-11-17-18-9-10-20-19(22(18)26-14-21(17)29)13-27-24(28-20)25(3,4)5/h6-14H,1-5H3.
What are the key properties of 5-tert-butyl-14-(2,6-dimethylphenyl)-4,6,14,17-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,8,10,12,15-octaene?
5-tert-butyl-14-(2,6-dimethylphenyl)-4,6,14,17-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,8,10,12,15-octaene has a molecular weight of 380.50 g/mol, XLogP of 6.04, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-14-(2,6-dimethylphenyl)-4,6,14,17-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,8,10,12,15-octaene is sourced from PubChem (CID 170672545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).