CID 159579412

C34H40Br2N4O4S2 — CID 159579412

IUPAC—
SMILESCc1cc2c(Br)ccnc2n1S(=O)(=O)c1ccccc1.O=S(=O)(c1ccccc1)n1c(Cc2ccccc2)cc2c(Br)ccnc21.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H]
InChIInChI=1S/C20H15BrN2O2S.C14H11BrN2O2S.7H2/c21-19-11-12-22-20-18(19)14-16(13-15-7-3-1-4-8-15)23(20)26(24,25)17-9-5-2-6-10-17;1-10-9-12-13(15)7-8-16-14(12)17(10)20(18,19)11-5-3-2-4-6-11;;;;;;;/h1-12,14H,13H2;2-9H,1H3;7*1H/i;;7*1+1D
InChIKeyMIUZIMRXCKRJBO-VJNPIJFGSA-N
MW806.75 g/mol
LogP9.69
Rot. Bonds6

About CID 159579412

CID 159579412 (PubChem CID 159579412) has the molecular formula C34H40Br2N4O4S2 and a molecular weight of 806.75 g/mol.

Molecular Properties

Compound NameCID 159579412
PubChem CID159579412
Molecular FormulaC34H40Br2N4O4S2
Molecular Weight806.75 g/mol
Exact Mass804.17
IUPAC Name—
SMILESCc1cc2c(Br)ccnc2n1S(=O)(=O)c1ccccc1.O=S(=O)(c1ccccc1)n1c(Cc2ccccc2)cc2c(Br)ccnc21.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H]
InChIInChI=1S/C20H15BrN2O2S.C14H11BrN2O2S.7H2/c21-19-11-12-22-20-18(19)14-16(13-15-7-3-1-4-8-15)23(20)26(24,25)17-9-5-2-6-10-17;1-10-9-12-13(15)7-8-16-14(12)17(10)20(18,19)11-5-3-2-4-6-11;;;;;;;/h1-12,14H,13H2;2-9H,1H3;7*1H/i;;7*1+1D
InChIKeyMIUZIMRXCKRJBO-VJNPIJFGSA-N
XLogP9.69
TPSA103.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.75
LogP ≤ 59.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of CID 159579412?
The IUPAC name of CID 159579412 (CID 159579412) is not available.
What is the SMILES notation for CID 159579412?
The canonical SMILES for CID 159579412 is Cc1cc2c(Br)ccnc2n1S(=O)(=O)c1ccccc1.O=S(=O)(c1ccccc1)n1c(Cc2ccccc2)cc2c(Br)ccnc21.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].
What is the InChIKey of CID 159579412?
The InChIKey is MIUZIMRXCKRJBO-VJNPIJFGSA-N. The full InChI is InChI=1S/C20H15BrN2O2S.C14H11BrN2O2S.7H2/c21-19-11-12-22-20-18(19)14-16(13-15-7-3-1-4-8-15)23(20)26(24,25)17-9-5-2-6-10-17;1-10-9-12-13(15)7-8-16-14(12)17(10)20(18,19)11-5-3-2-4-6-11;;;;;;;/h1-12,14H,13H2;2-9H,1H3;7*1H/i;;7*1+1D.
What are the key properties of CID 159579412?
CID 159579412 has a molecular weight of 806.75 g/mol, XLogP of 9.69, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159579412 is sourced from PubChem (CID 159579412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).