8-tert-butyltetracyclo[13.1.1.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaene

C21H24 — CID 155609294

IUPAC8-tert-butyltetracyclo[13.1.1.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaene
SMILESCC(C)(C)C1c2ccccc2C2CC(C2)c2ccccc21
InChIInChI=1S/C21H24/c1-21(2,3)20-18-10-6-4-8-16(18)14-12-15(13-14)17-9-5-7-11-19(17)20/h4-11,14-15,20H,12-13H2,1-3H3
InChIKeyMSFGDTQFXSFXJS-UHFFFAOYSA-N
MW276.42 g/mol
LogP5.84
Rot. Bonds

About 8-tert-butyltetracyclo[13.1.1.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaene

8-tert-butyltetracyclo[13.1.1.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaene (PubChem CID 155609294) has the molecular formula C21H24 and a molecular weight of 276.42 g/mol. Its IUPAC name is 8-tert-butyltetracyclo[13.1.1.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaene.

Molecular Properties

Compound Name8-tert-butyltetracyclo[13.1.1.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaene
PubChem CID155609294
Molecular FormulaC21H24
Molecular Weight276.42 g/mol
Exact Mass276.19
IUPAC Name8-tert-butyltetracyclo[13.1.1.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaene
SMILESCC(C)(C)C1c2ccccc2C2CC(C2)c2ccccc21
InChIInChI=1S/C21H24/c1-21(2,3)20-18-10-6-4-8-16(18)14-12-15(13-14)17-9-5-7-11-19(17)20/h4-11,14-15,20H,12-13H2,1-3H3
InChIKeyMSFGDTQFXSFXJS-UHFFFAOYSA-N
XLogP5.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.42
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 8-tert-butyltetracyclo[13.1.1.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaene?
The IUPAC name of 8-tert-butyltetracyclo[13.1.1.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaene (CID 155609294) is 8-tert-butyltetracyclo[13.1.1.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaene.
What is the SMILES notation for 8-tert-butyltetracyclo[13.1.1.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaene?
The canonical SMILES for 8-tert-butyltetracyclo[13.1.1.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaene is CC(C)(C)C1c2ccccc2C2CC(C2)c2ccccc21.
What is the InChIKey of 8-tert-butyltetracyclo[13.1.1.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaene?
The InChIKey is MSFGDTQFXSFXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24/c1-21(2,3)20-18-10-6-4-8-16(18)14-12-15(13-14)17-9-5-7-11-19(17)20/h4-11,14-15,20H,12-13H2,1-3H3.
What are the key properties of 8-tert-butyltetracyclo[13.1.1.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaene?
8-tert-butyltetracyclo[13.1.1.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaene has a molecular weight of 276.42 g/mol, XLogP of 5.84, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyltetracyclo[13.1.1.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaene is sourced from PubChem (CID 155609294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).