CID 160796056

C27H32Br2N4O4S2 — CID 160796056

IUPAC—
SMILESCc1cc2c(Br)ccnc2n1S(=O)(=O)c1ccccc1.O=S(=O)(c1ccccc1)n1ccc2c(Br)ccnc21.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[H][2H]
InChIInChI=1S/C14H11BrN2O2S.C13H9BrN2O2S.6H2/c1-10-9-12-13(15)7-8-16-14(12)17(10)20(18,19)11-5-3-2-4-6-11;14-12-6-8-15-13-11(12)7-9-16(13)19(17,18)10-4-2-1-3-5-10;;;;;;/h2-9H,1H3;1-9H;6*1H/i;;5*1+1D;1+1
InChIKeySCLOVIXJEHYPFW-NFZPKVLGSA-N
MW711.59 g/mol
LogP7.86
Rot. Bonds4

About CID 160796056

CID 160796056 (PubChem CID 160796056) has the molecular formula C27H32Br2N4O4S2 and a molecular weight of 711.59 g/mol.

Molecular Properties

Compound NameCID 160796056
PubChem CID160796056
Molecular FormulaC27H32Br2N4O4S2
Molecular Weight711.59 g/mol
Exact Mass709.09
IUPAC Name—
SMILESCc1cc2c(Br)ccnc2n1S(=O)(=O)c1ccccc1.O=S(=O)(c1ccccc1)n1ccc2c(Br)ccnc21.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[H][2H]
InChIInChI=1S/C14H11BrN2O2S.C13H9BrN2O2S.6H2/c1-10-9-12-13(15)7-8-16-14(12)17(10)20(18,19)11-5-3-2-4-6-11;14-12-6-8-15-13-11(12)7-9-16(13)19(17,18)10-4-2-1-3-5-10;;;;;;/h2-9H,1H3;1-9H;6*1H/i;;5*1+1D;1+1
InChIKeySCLOVIXJEHYPFW-NFZPKVLGSA-N
XLogP7.86
TPSA103.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.59
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of CID 160796056?
The IUPAC name of CID 160796056 (CID 160796056) is not available.
What is the SMILES notation for CID 160796056?
The canonical SMILES for CID 160796056 is Cc1cc2c(Br)ccnc2n1S(=O)(=O)c1ccccc1.O=S(=O)(c1ccccc1)n1ccc2c(Br)ccnc21.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[H][2H].
What is the InChIKey of CID 160796056?
The InChIKey is SCLOVIXJEHYPFW-NFZPKVLGSA-N. The full InChI is InChI=1S/C14H11BrN2O2S.C13H9BrN2O2S.6H2/c1-10-9-12-13(15)7-8-16-14(12)17(10)20(18,19)11-5-3-2-4-6-11;14-12-6-8-15-13-11(12)7-9-16(13)19(17,18)10-4-2-1-3-5-10;;;;;;/h2-9H,1H3;1-9H;6*1H/i;;5*1+1D;1+1.
What are the key properties of CID 160796056?
CID 160796056 has a molecular weight of 711.59 g/mol, XLogP of 7.86, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160796056 is sourced from PubChem (CID 160796056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).