3-bromo-7,10-ditert-butyltricyclo[4.2.2.22,5]dodeca-1(9),2,4,6(10),7,11-hexaene

C20H23Br — CID 56636471

IUPAC3-bromo-7,10-ditert-butyltricyclo[4.2.2.22,5]dodeca-1(9),2,4,6(10),7,11-hexaene
SMILESCC(C)(C)c1cc2cc(C(C)(C)C)c1-c1ccc-2c(Br)c1
InChIInChI=1S/C20H23Br/c1-19(2,3)15-9-13-10-16(20(4,5)6)18(15)12-7-8-14(13)17(21)11-12/h7-11H,1-6H3/b14-13-,18-12-
InChIKeyDFSRLRXRTYMYRH-YYBCOJIGSA-N
MW343.31 g/mol
LogP6.69
Rot. Bonds

About 3-bromo-7,10-ditert-butyltricyclo[4.2.2.22,5]dodeca-1(9),2,4,6(10),7,11-hexaene

3-bromo-7,10-ditert-butyltricyclo[4.2.2.22,5]dodeca-1(9),2,4,6(10),7,11-hexaene (PubChem CID 56636471) has the molecular formula C20H23Br and a molecular weight of 343.31 g/mol. Its IUPAC name is 3-bromo-7,10-ditert-butyltricyclo[4.2.2.22,5]dodeca-1(9),2,4,6(10),7,11-hexaene.

Molecular Properties

Compound Name3-bromo-7,10-ditert-butyltricyclo[4.2.2.22,5]dodeca-1(9),2,4,6(10),7,11-hexaene
PubChem CID56636471
Molecular FormulaC20H23Br
Molecular Weight343.31 g/mol
Exact Mass342.10
IUPAC Name3-bromo-7,10-ditert-butyltricyclo[4.2.2.22,5]dodeca-1(9),2,4,6(10),7,11-hexaene
SMILESCC(C)(C)c1cc2cc(C(C)(C)C)c1-c1ccc-2c(Br)c1
InChIInChI=1S/C20H23Br/c1-19(2,3)15-9-13-10-16(20(4,5)6)18(15)12-7-8-14(13)17(21)11-12/h7-11H,1-6H3/b14-13-,18-12-
InChIKeyDFSRLRXRTYMYRH-YYBCOJIGSA-N
XLogP6.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.31
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-7,10-ditert-butyltricyclo[4.2.2.22,5]dodeca-1(9),2,4,6(10),7,11-hexaene?
The IUPAC name of 3-bromo-7,10-ditert-butyltricyclo[4.2.2.22,5]dodeca-1(9),2,4,6(10),7,11-hexaene (CID 56636471) is 3-bromo-7,10-ditert-butyltricyclo[4.2.2.22,5]dodeca-1(9),2,4,6(10),7,11-hexaene.
What is the SMILES notation for 3-bromo-7,10-ditert-butyltricyclo[4.2.2.22,5]dodeca-1(9),2,4,6(10),7,11-hexaene?
The canonical SMILES for 3-bromo-7,10-ditert-butyltricyclo[4.2.2.22,5]dodeca-1(9),2,4,6(10),7,11-hexaene is CC(C)(C)c1cc2cc(C(C)(C)C)c1-c1ccc-2c(Br)c1.
What is the InChIKey of 3-bromo-7,10-ditert-butyltricyclo[4.2.2.22,5]dodeca-1(9),2,4,6(10),7,11-hexaene?
The InChIKey is DFSRLRXRTYMYRH-YYBCOJIGSA-N. The full InChI is InChI=1S/C20H23Br/c1-19(2,3)15-9-13-10-16(20(4,5)6)18(15)12-7-8-14(13)17(21)11-12/h7-11H,1-6H3/b14-13-,18-12-.
What are the key properties of 3-bromo-7,10-ditert-butyltricyclo[4.2.2.22,5]dodeca-1(9),2,4,6(10),7,11-hexaene?
3-bromo-7,10-ditert-butyltricyclo[4.2.2.22,5]dodeca-1(9),2,4,6(10),7,11-hexaene has a molecular weight of 343.31 g/mol, XLogP of 6.69, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-7,10-ditert-butyltricyclo[4.2.2.22,5]dodeca-1(9),2,4,6(10),7,11-hexaene is sourced from PubChem (CID 56636471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).