(3S,6R)-3,6-bis(4-bromophenyl)piperazine-2,2,5,5-tetracarbonitrile

C20H12Br2N6 — CID 14813941

IUPAC(3S,6R)-3,6-bis(4-bromophenyl)piperazine-2,2,5,5-tetracarbonitrile
SMILESN#CC1(C#N)N[C@@H](c2ccc(Br)cc2)C(C#N)(C#N)N[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C20H12Br2N6/c21-15-5-1-13(2-6-15)17-19(9-23,10-24)28-18(20(11-25,12-26)27-17)14-3-7-16(22)8-4-14/h1-8,17-18,27-28H/t17-,18+
InChIKeyXSWGPLJGTHSQGB-HDICACEKSA-N
MW496.17 g/mol
LogP3.76
Rot. Bonds2

About (3S,6R)-3,6-bis(4-bromophenyl)piperazine-2,2,5,5-tetracarbonitrile

(3S,6R)-3,6-bis(4-bromophenyl)piperazine-2,2,5,5-tetracarbonitrile (PubChem CID 14813941) has the molecular formula C20H12Br2N6 and a molecular weight of 496.17 g/mol. Its IUPAC name is (3S,6R)-3,6-bis(4-bromophenyl)piperazine-2,2,5,5-tetracarbonitrile.

Molecular Properties

Compound Name(3S,6R)-3,6-bis(4-bromophenyl)piperazine-2,2,5,5-tetracarbonitrile
PubChem CID14813941
Molecular FormulaC20H12Br2N6
Molecular Weight496.17 g/mol
Exact Mass493.95
IUPAC Name(3S,6R)-3,6-bis(4-bromophenyl)piperazine-2,2,5,5-tetracarbonitrile
SMILESN#CC1(C#N)N[C@@H](c2ccc(Br)cc2)C(C#N)(C#N)N[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C20H12Br2N6/c21-15-5-1-13(2-6-15)17-19(9-23,10-24)28-18(20(11-25,12-26)27-17)14-3-7-16(22)8-4-14/h1-8,17-18,27-28H/t17-,18+
InChIKeyXSWGPLJGTHSQGB-HDICACEKSA-N
XLogP3.76
TPSA119.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.17
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-bromophenyl)cyclopropane-1,1,2,2-tetracarbonitrile
CID 3349632
(2S)-2-(4-bromophenyl)cyclopropane-1,1-dicarbonitrile
CID 101078615
4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile
CID 4073554
(2R,3R)-3-(4-bromophenyl)oxirane-2-carbonitrile
CID 102332905
(2S,3S)-3-(4-bromophenyl)oxirane-2-carbonitrile
CID 102332906
(2S)-2-(4-bromophenyl)azetidine
CID 91980119
(3E,7Z)-10-(4-bromophenyl)cyclodeca-3,7-diene-1,1-dicarbonitrile
CID 11359773
(4S)-4-(4-bromophenyl)-6-tert-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile
CID 126372692
trans-(1R,2S)-1-(4-bromophenyl)-2-methylcyclopropane-1-carbonitrile
CID 177150775
4-(4-bromophenyl)-2-methyl-5,6-dioxo-1,4-dihydrobenzo[h]quinoline-3-carbonitrile
CID 122214245
(2Z)-5-amino-3-(4-bromophenyl)-2-hydroxyimino-3H-thiophene-4-carbonitrile
CID 6378991
(2R,4R)-2-(4-bromophenyl)-4-ethenyloxolane-3,3-dicarbonitrile
CID 11833595

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-3,6-bis(4-bromophenyl)piperazine-2,2,5,5-tetracarbonitrile?
The IUPAC name of (3S,6R)-3,6-bis(4-bromophenyl)piperazine-2,2,5,5-tetracarbonitrile (CID 14813941) is (3S,6R)-3,6-bis(4-bromophenyl)piperazine-2,2,5,5-tetracarbonitrile.
What is the SMILES notation for (3S,6R)-3,6-bis(4-bromophenyl)piperazine-2,2,5,5-tetracarbonitrile?
The canonical SMILES for (3S,6R)-3,6-bis(4-bromophenyl)piperazine-2,2,5,5-tetracarbonitrile is N#CC1(C#N)N[C@@H](c2ccc(Br)cc2)C(C#N)(C#N)N[C@@H]1c1ccc(Br)cc1.
What is the InChIKey of (3S,6R)-3,6-bis(4-bromophenyl)piperazine-2,2,5,5-tetracarbonitrile?
The InChIKey is XSWGPLJGTHSQGB-HDICACEKSA-N. The full InChI is InChI=1S/C20H12Br2N6/c21-15-5-1-13(2-6-15)17-19(9-23,10-24)28-18(20(11-25,12-26)27-17)14-3-7-16(22)8-4-14/h1-8,17-18,27-28H/t17-,18+.
What are the key properties of (3S,6R)-3,6-bis(4-bromophenyl)piperazine-2,2,5,5-tetracarbonitrile?
(3S,6R)-3,6-bis(4-bromophenyl)piperazine-2,2,5,5-tetracarbonitrile has a molecular weight of 496.17 g/mol, XLogP of 3.76, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-3,6-bis(4-bromophenyl)piperazine-2,2,5,5-tetracarbonitrile is sourced from PubChem (CID 14813941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).