CID 159460612

C54H113BBr2NaO21P2 — CID 159460612

IUPAC—
SMILESBr.C/C=C/C(=O)O.C/C=C/C(=O)OC.C/C=C/C(=O)OCC.CC(C)=O.CC=O.CC=O.CCBr.CCO.CCOC.CCOC(=O)C=C(C)C.CCOC(=O)CP(=O)(CC)CC.CCOC(=O)CP(=O)(CC)CC.CO.CO.[B].[H-].[Na+]
InChIInChI=1S/2C8H17O3P.C7H12O2.C6H10O2.C5H8O2.C4H6O2.C3H8O.C3H6O.C2H5Br.C2H6O.2C2H4O.2CH4O.B.BrH.Na.H/c2*1-4-11-8(9)7-12(10,5-2)6-3;1-4-9-7(8)5-6(2)3;1-3-5-6(7)8-4-2;1-3-4-5(6)7-2;1-2-3-4(5)6;1-3-4-2;1-3(2)4;4*1-2-3;2*1-2;;;;/h2*4-7H2,1-3H3;5H,4H2,1-3H3;3,5H,4H2,1-2H3;3-4H,1-2H3;2-3H,1H3,(H,5,6);3H2,1-2H3;1-2H3;2H2,1H3;3H,2H2,1H3;2*2H,1H3;2*2H,1H3;;1H;;/q;;;;;;;;;;;;;;;;+1;-1/b;;;5-3+;4-3+;3-2+;;;;;;;;;;;;
InChIKeyHSSZZKTZDFUNOM-YTDUPGBDSA-N
MW1354.03 g/mol
LogP7.52
Rot. Bonds17

About CID 159460612

CID 159460612 (PubChem CID 159460612) has the molecular formula C54H113BBr2NaO21P2 and a molecular weight of 1354.03 g/mol.

Molecular Properties

Compound NameCID 159460612
PubChem CID159460612
Molecular FormulaC54H113BBr2NaO21P2
Molecular Weight1354.03 g/mol
Exact Mass1351.56
IUPAC Name—
SMILESBr.C/C=C/C(=O)O.C/C=C/C(=O)OC.C/C=C/C(=O)OCC.CC(C)=O.CC=O.CC=O.CCBr.CCO.CCOC.CCOC(=O)C=C(C)C.CCOC(=O)CP(=O)(CC)CC.CCOC(=O)CP(=O)(CC)CC.CO.CO.[B].[H-].[Na+]
InChIInChI=1S/2C8H17O3P.C7H12O2.C6H10O2.C5H8O2.C4H6O2.C3H8O.C3H6O.C2H5Br.C2H6O.2C2H4O.2CH4O.B.BrH.Na.H/c2*1-4-11-8(9)7-12(10,5-2)6-3;1-4-9-7(8)5-6(2)3;1-3-5-6(7)8-4-2;1-3-4-5(6)7-2;1-2-3-4(5)6;1-3-4-2;1-3(2)4;4*1-2-3;2*1-2;;;;/h2*4-7H2,1-3H3;5H,4H2,1-3H3;3,5H,4H2,1-2H3;3-4H,1-2H3;2-3H,1H3,(H,5,6);3H2,1-2H3;1-2H3;2H2,1H3;3H,2H2,1H3;2*2H,1H3;2*2H,1H3;;1H;;/q;;;;;;;;;;;;;;;;+1;-1/b;;;5-3+;4-3+;3-2+;;;;;;;;;;;;
InChIKeyHSSZZKTZDFUNOM-YTDUPGBDSA-N
XLogP7.52
TPSA324.07 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds17
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001354.03
LogP ≤ 57.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159460612?
The IUPAC name of CID 159460612 (CID 159460612) is not available.
What is the SMILES notation for CID 159460612?
The canonical SMILES for CID 159460612 is Br.C/C=C/C(=O)O.C/C=C/C(=O)OC.C/C=C/C(=O)OCC.CC(C)=O.CC=O.CC=O.CCBr.CCO.CCOC.CCOC(=O)C=C(C)C.CCOC(=O)CP(=O)(CC)CC.CCOC(=O)CP(=O)(CC)CC.CO.CO.[B].[H-].[Na+].
What is the InChIKey of CID 159460612?
The InChIKey is HSSZZKTZDFUNOM-YTDUPGBDSA-N. The full InChI is InChI=1S/2C8H17O3P.C7H12O2.C6H10O2.C5H8O2.C4H6O2.C3H8O.C3H6O.C2H5Br.C2H6O.2C2H4O.2CH4O.B.BrH.Na.H/c2*1-4-11-8(9)7-12(10,5-2)6-3;1-4-9-7(8)5-6(2)3;1-3-5-6(7)8-4-2;1-3-4-5(6)7-2;1-2-3-4(5)6;1-3-4-2;1-3(2)4;4*1-2-3;2*1-2;;;;/h2*4-7H2,1-3H3;5H,4H2,1-3H3;3,5H,4H2,1-2H3;3-4H,1-2H3;2-3H,1H3,(H,5,6);3H2,1-2H3;1-2H3;2H2,1H3;3H,2H2,1H3;2*2H,1H3;2*2H,1H3;;1H;;/q;;;;;;;;;;;;;;;;+1;-1/b;;;5-3+;4-3+;3-2+;;;;;;;;;;;;.
What are the key properties of CID 159460612?
CID 159460612 has a molecular weight of 1354.03 g/mol, XLogP of 7.52, 17 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159460612 is sourced from PubChem (CID 159460612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).