CID 161457541

C52H63Br4N3O9P2S6 — CID 161457541

IUPAC—
SMILESC.CC(=O)c1ccc(-c2ccccc2CS(=O)CC(N)=O)cc1.NC(=O)CS(=O)Cc1ccccc1Br.NC(=O)CSCc1ccccc1Br.O=C(O)CSCc1ccccc1Br.OCc1ccccc1Br.PP.S=S.[3H][3H]
InChIInChI=1S/C17H17NO3S.C9H10BrNO2S.C9H10BrNOS.C9H9BrO2S.C7H7BrO.CH4.H4P2.S2.H2/c1-12(19)13-6-8-14(9-7-13)16-5-3-2-4-15(16)10-22(21)11-17(18)20;10-8-4-2-1-3-7(8)5-14(13)6-9(11)12;2*10-8-4-2-1-3-7(8)5-13-6-9(11)12;8-7-4-2-1-3-6(7)5-9;;2*1-2;/h2-9H,10-11H2,1H3,(H2,18,20);1-4H,5-6H2,(H2,11,12);1-4H,5-6H2,(H2,11,12);1-4H,5-6H2,(H,11,12);1-4,9H,5H2;1H4;1-2H2;;1H/i;;;;;;;;1+2T
InChIKeyWBIYLLLOCREKAA-RULVLUCFSA-N
MW1452.07 g/mol
LogP11.88
Rot. Bonds19

About CID 161457541

CID 161457541 (PubChem CID 161457541) has the molecular formula C52H63Br4N3O9P2S6 and a molecular weight of 1452.07 g/mol.

Molecular Properties

Compound NameCID 161457541
PubChem CID161457541
Molecular FormulaC52H63Br4N3O9P2S6
Molecular Weight1452.07 g/mol
Exact Mass1446.93
IUPAC Name—
SMILESC.CC(=O)c1ccc(-c2ccccc2CS(=O)CC(N)=O)cc1.NC(=O)CS(=O)Cc1ccccc1Br.NC(=O)CSCc1ccccc1Br.O=C(O)CSCc1ccccc1Br.OCc1ccccc1Br.PP.S=S.[3H][3H]
InChIInChI=1S/C17H17NO3S.C9H10BrNO2S.C9H10BrNOS.C9H9BrO2S.C7H7BrO.CH4.H4P2.S2.H2/c1-12(19)13-6-8-14(9-7-13)16-5-3-2-4-15(16)10-22(21)11-17(18)20;10-8-4-2-1-3-7(8)5-14(13)6-9(11)12;2*10-8-4-2-1-3-7(8)5-13-6-9(11)12;8-7-4-2-1-3-6(7)5-9;;2*1-2;/h2-9H,10-11H2,1H3,(H2,18,20);1-4H,5-6H2,(H2,11,12);1-4H,5-6H2,(H2,11,12);1-4H,5-6H2,(H,11,12);1-4,9H,5H2;1H4;1-2H2;;1H/i;;;;;;;;1+2T
InChIKeyWBIYLLLOCREKAA-RULVLUCFSA-N
XLogP11.88
TPSA238.01 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001452.07
LogP ≤ 511.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 161457541?
The IUPAC name of CID 161457541 (CID 161457541) is not available.
What is the SMILES notation for CID 161457541?
The canonical SMILES for CID 161457541 is C.CC(=O)c1ccc(-c2ccccc2CS(=O)CC(N)=O)cc1.NC(=O)CS(=O)Cc1ccccc1Br.NC(=O)CSCc1ccccc1Br.O=C(O)CSCc1ccccc1Br.OCc1ccccc1Br.PP.S=S.[3H][3H].
What is the InChIKey of CID 161457541?
The InChIKey is WBIYLLLOCREKAA-RULVLUCFSA-N. The full InChI is InChI=1S/C17H17NO3S.C9H10BrNO2S.C9H10BrNOS.C9H9BrO2S.C7H7BrO.CH4.H4P2.S2.H2/c1-12(19)13-6-8-14(9-7-13)16-5-3-2-4-15(16)10-22(21)11-17(18)20;10-8-4-2-1-3-7(8)5-14(13)6-9(11)12;2*10-8-4-2-1-3-7(8)5-13-6-9(11)12;8-7-4-2-1-3-6(7)5-9;;2*1-2;/h2-9H,10-11H2,1H3,(H2,18,20);1-4H,5-6H2,(H2,11,12);1-4H,5-6H2,(H2,11,12);1-4H,5-6H2,(H,11,12);1-4,9H,5H2;1H4;1-2H2;;1H/i;;;;;;;;1+2T.
What are the key properties of CID 161457541?
CID 161457541 has a molecular weight of 1452.07 g/mol, XLogP of 11.88, 19 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161457541 is sourced from PubChem (CID 161457541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).