(1S,2R,3S,4R)-1,2,3,4,6,9,10-heptabromo-1,2,3,4-tetrahydroanthracene

C14H7Br7 — CID 102581798

IUPAC(1S,2R,3S,4R)-1,2,3,4,6,9,10-heptabromo-1,2,3,4-tetrahydroanthracene
SMILESBrc1ccc2c(Br)c3c(c(Br)c2c1)[C@@H](Br)[C@H](Br)[C@H](Br)[C@H]3Br
InChIInChI=1S/C14H7Br7/c15-4-1-2-5-6(3-4)10(17)8-7(9(5)16)11(18)13(20)14(21)12(8)19/h1-3,11-14H/t11-,12+,13+,14-/m0/s1
InChIKeyGKRKIIQITIPCHE-DGAVXFQQSA-N
MW734.54 g/mol
LogP8.54
Rot. Bonds

About (1S,2R,3S,4R)-1,2,3,4,6,9,10-heptabromo-1,2,3,4-tetrahydroanthracene

(1S,2R,3S,4R)-1,2,3,4,6,9,10-heptabromo-1,2,3,4-tetrahydroanthracene (PubChem CID 102581798) has the molecular formula C14H7Br7 and a molecular weight of 734.54 g/mol. Its IUPAC name is (1S,2R,3S,4R)-1,2,3,4,6,9,10-heptabromo-1,2,3,4-tetrahydroanthracene.

Molecular Properties

Compound Name(1S,2R,3S,4R)-1,2,3,4,6,9,10-heptabromo-1,2,3,4-tetrahydroanthracene
PubChem CID102581798
Molecular FormulaC14H7Br7
Molecular Weight734.54 g/mol
Exact Mass727.48
IUPAC Name(1S,2R,3S,4R)-1,2,3,4,6,9,10-heptabromo-1,2,3,4-tetrahydroanthracene
SMILESBrc1ccc2c(Br)c3c(c(Br)c2c1)[C@@H](Br)[C@H](Br)[C@H](Br)[C@H]3Br
InChIInChI=1S/C14H7Br7/c15-4-1-2-5-6(3-4)10(17)8-7(9(5)16)11(18)13(20)14(21)12(8)19/h1-3,11-14H/t11-,12+,13+,14-/m0/s1
InChIKeyGKRKIIQITIPCHE-DGAVXFQQSA-N
XLogP8.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.54
LogP ≤ 58.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4R)-1,2,3,4,6,9,10-heptabromo-1,2,3,4-tetrahydroanthracene?
The IUPAC name of (1S,2R,3S,4R)-1,2,3,4,6,9,10-heptabromo-1,2,3,4-tetrahydroanthracene (CID 102581798) is (1S,2R,3S,4R)-1,2,3,4,6,9,10-heptabromo-1,2,3,4-tetrahydroanthracene.
What is the SMILES notation for (1S,2R,3S,4R)-1,2,3,4,6,9,10-heptabromo-1,2,3,4-tetrahydroanthracene?
The canonical SMILES for (1S,2R,3S,4R)-1,2,3,4,6,9,10-heptabromo-1,2,3,4-tetrahydroanthracene is Brc1ccc2c(Br)c3c(c(Br)c2c1)[C@@H](Br)[C@H](Br)[C@H](Br)[C@H]3Br.
What is the InChIKey of (1S,2R,3S,4R)-1,2,3,4,6,9,10-heptabromo-1,2,3,4-tetrahydroanthracene?
The InChIKey is GKRKIIQITIPCHE-DGAVXFQQSA-N. The full InChI is InChI=1S/C14H7Br7/c15-4-1-2-5-6(3-4)10(17)8-7(9(5)16)11(18)13(20)14(21)12(8)19/h1-3,11-14H/t11-,12+,13+,14-/m0/s1.
What are the key properties of (1S,2R,3S,4R)-1,2,3,4,6,9,10-heptabromo-1,2,3,4-tetrahydroanthracene?
(1S,2R,3S,4R)-1,2,3,4,6,9,10-heptabromo-1,2,3,4-tetrahydroanthracene has a molecular weight of 734.54 g/mol, XLogP of 8.54, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4R)-1,2,3,4,6,9,10-heptabromo-1,2,3,4-tetrahydroanthracene is sourced from PubChem (CID 102581798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).