4,5-dibromo-2,7-ditert-butyl-9,9-dimethylthioxanthene

C23H28Br2S — CID 123175962

IUPAC4,5-dibromo-2,7-ditert-butyl-9,9-dimethylthioxanthene
SMILESCC(C)(C)c1cc(Br)c2c(c1)C(C)(C)c1cc(C(C)(C)C)cc(Br)c1S2
InChIInChI=1S/C23H28Br2S/c1-21(2,3)13-9-15-19(17(24)11-13)26-20-16(23(15,7)8)10-14(12-18(20)25)22(4,5)6/h9-12H,1-8H3
InChIKeyCQGUYVNVWJTWIM-UHFFFAOYSA-N
MW496.35 g/mol
LogP8.60
Rot. Bonds

About 4,5-dibromo-2,7-ditert-butyl-9,9-dimethylthioxanthene

4,5-dibromo-2,7-ditert-butyl-9,9-dimethylthioxanthene (PubChem CID 123175962) has the molecular formula C23H28Br2S and a molecular weight of 496.35 g/mol. Its IUPAC name is 4,5-dibromo-2,7-ditert-butyl-9,9-dimethylthioxanthene.

Molecular Properties

Compound Name4,5-dibromo-2,7-ditert-butyl-9,9-dimethylthioxanthene
PubChem CID123175962
Molecular FormulaC23H28Br2S
Molecular Weight496.35 g/mol
Exact Mass494.03
IUPAC Name4,5-dibromo-2,7-ditert-butyl-9,9-dimethylthioxanthene
SMILESCC(C)(C)c1cc(Br)c2c(c1)C(C)(C)c1cc(C(C)(C)C)cc(Br)c1S2
InChIInChI=1S/C23H28Br2S/c1-21(2,3)13-9-15-19(17(24)11-13)26-20-16(23(15,7)8)10-14(12-18(20)25)22(4,5)6/h9-12H,1-8H3
InChIKeyCQGUYVNVWJTWIM-UHFFFAOYSA-N
XLogP8.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.35
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1,3-dibromo-5-tert-butyl-2-iodobenzene
CID 44891190
5-bromo-2,7-ditert-butyl-N,N-bis(4-methoxyphenyl)-9,9-dimethylxanthen-4-amine
CID 146405273
4-bromo-2,7-ditert-butyl-9-methyl-9-phenylfluorene
CID 166464533
1-bromo-5-tert-butyl-2,3-difluorobenzene
CID 139993631
3-bromo-5-tert-butylbenzene-1,2-diamine
CID 58536691
methyl 4-(5-bromo-2,7-ditert-butyl-9,9-dimethylxanthen-4-yl)benzoate
CID 102145635
5,7-ditert-butyl-3,3-dimethyl-1-benzofuran-2-one
CID 22901866
2,4-ditert-butyl-9,9-dimethylfluorene
CID 140861200
2,7-ditert-butyl-4-[4-(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)phenyl]-9,9-dimethylfluorene
CID 58986909
2,7-ditert-butyl-4-[4-[4-[4-(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)phenyl]phenyl]phenyl]-9,9-dimethylfluorene
CID 58986985
2,7-ditert-butyl-9,9-dimethyl-10-phenylacridine
CID 135248210
terbium;bis(1,3,5-tritert-butylbenzene)
CID 134902614

Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-2,7-ditert-butyl-9,9-dimethylthioxanthene?
The IUPAC name of 4,5-dibromo-2,7-ditert-butyl-9,9-dimethylthioxanthene (CID 123175962) is 4,5-dibromo-2,7-ditert-butyl-9,9-dimethylthioxanthene.
What is the SMILES notation for 4,5-dibromo-2,7-ditert-butyl-9,9-dimethylthioxanthene?
The canonical SMILES for 4,5-dibromo-2,7-ditert-butyl-9,9-dimethylthioxanthene is CC(C)(C)c1cc(Br)c2c(c1)C(C)(C)c1cc(C(C)(C)C)cc(Br)c1S2.
What is the InChIKey of 4,5-dibromo-2,7-ditert-butyl-9,9-dimethylthioxanthene?
The InChIKey is CQGUYVNVWJTWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28Br2S/c1-21(2,3)13-9-15-19(17(24)11-13)26-20-16(23(15,7)8)10-14(12-18(20)25)22(4,5)6/h9-12H,1-8H3.
What are the key properties of 4,5-dibromo-2,7-ditert-butyl-9,9-dimethylthioxanthene?
4,5-dibromo-2,7-ditert-butyl-9,9-dimethylthioxanthene has a molecular weight of 496.35 g/mol, XLogP of 8.60, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-2,7-ditert-butyl-9,9-dimethylthioxanthene is sourced from PubChem (CID 123175962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).