(4aZ,8aZ,12aZ,16aZ)-1,16-dibromo-8,9-dimethoxytetraphenylene

C26H18Br2O2 — CID 141477194

IUPAC(4aZ,8aZ,12aZ,16aZ)-1,16-dibromo-8,9-dimethoxytetraphenylene
SMILESCOc1cccc2/c1=c1/c(OC)ccc/c1=c1\cccc(Br)\c1=c1/c(Br)ccc/c1=2
InChIInChI=1S/C26H18Br2O2/c1-29-21-13-5-9-17-15-7-3-11-19(27)23(15)24-16(8-4-12-20(24)28)18-10-6-14-22(30-2)26(18)25(17)21/h3-14H,1-2H3/b17-15-,18-16-,24-23-,26-25-
InChIKeyKHOCFLIZDRGBDM-XRHSMZPWSA-N
MW522.24 g/mol
LogP6.69
Rot. Bonds2

About (4aZ,8aZ,12aZ,16aZ)-1,16-dibromo-8,9-dimethoxytetraphenylene

(4aZ,8aZ,12aZ,16aZ)-1,16-dibromo-8,9-dimethoxytetraphenylene (PubChem CID 141477194) has the molecular formula C26H18Br2O2 and a molecular weight of 522.24 g/mol. Its IUPAC name is (4aZ,8aZ,12aZ,16aZ)-1,16-dibromo-8,9-dimethoxytetraphenylene.

Molecular Properties

Compound Name(4aZ,8aZ,12aZ,16aZ)-1,16-dibromo-8,9-dimethoxytetraphenylene
PubChem CID141477194
Molecular FormulaC26H18Br2O2
Molecular Weight522.24 g/mol
Exact Mass519.97
IUPAC Name(4aZ,8aZ,12aZ,16aZ)-1,16-dibromo-8,9-dimethoxytetraphenylene
SMILESCOc1cccc2/c1=c1/c(OC)ccc/c1=c1\cccc(Br)\c1=c1/c(Br)ccc/c1=2
InChIInChI=1S/C26H18Br2O2/c1-29-21-13-5-9-17-15-7-3-11-19(27)23(15)24-16(8-4-12-20(24)28)18-10-6-14-22(30-2)26(18)25(17)21/h3-14H,1-2H3/b17-15-,18-16-,24-23-,26-25-
InChIKeyKHOCFLIZDRGBDM-XRHSMZPWSA-N
XLogP6.69
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.24
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aZ,8aZ,12aZ,16aZ)-1,16-dibromo-8,9-dimethoxytetraphenylene?
The IUPAC name of (4aZ,8aZ,12aZ,16aZ)-1,16-dibromo-8,9-dimethoxytetraphenylene (CID 141477194) is (4aZ,8aZ,12aZ,16aZ)-1,16-dibromo-8,9-dimethoxytetraphenylene.
What is the SMILES notation for (4aZ,8aZ,12aZ,16aZ)-1,16-dibromo-8,9-dimethoxytetraphenylene?
The canonical SMILES for (4aZ,8aZ,12aZ,16aZ)-1,16-dibromo-8,9-dimethoxytetraphenylene is COc1cccc2/c1=c1/c(OC)ccc/c1=c1\cccc(Br)\c1=c1/c(Br)ccc/c1=2.
What is the InChIKey of (4aZ,8aZ,12aZ,16aZ)-1,16-dibromo-8,9-dimethoxytetraphenylene?
The InChIKey is KHOCFLIZDRGBDM-XRHSMZPWSA-N. The full InChI is InChI=1S/C26H18Br2O2/c1-29-21-13-5-9-17-15-7-3-11-19(27)23(15)24-16(8-4-12-20(24)28)18-10-6-14-22(30-2)26(18)25(17)21/h3-14H,1-2H3/b17-15-,18-16-,24-23-,26-25-.
What are the key properties of (4aZ,8aZ,12aZ,16aZ)-1,16-dibromo-8,9-dimethoxytetraphenylene?
(4aZ,8aZ,12aZ,16aZ)-1,16-dibromo-8,9-dimethoxytetraphenylene has a molecular weight of 522.24 g/mol, XLogP of 6.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aZ,8aZ,12aZ,16aZ)-1,16-dibromo-8,9-dimethoxytetraphenylene is sourced from PubChem (CID 141477194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).