CID 160706866

C89H114BBr6F2IN9O15S — CID 160706866

IUPAC—
SMILESCOC(=O)c1c(C)cc(Br)c(OC)c1C.COC(=O)c1c(C)cc(Br)c(OC)c1CBr.COc1c(Br)cc(C)c(C(=O)O)c1C.COc1c(Br)cc(C)c(I)c1C.COc1c(Br)cc(C)c(N)c1C.COc1c(Nc2ncnc(N)c2C)cc(C)c2c1C1(CCCCC1)NC2=O.COc1ccc(C)c(N)c1C.COc1ccc(CN)cc1.[2H]CF.[2H]CF.[B]=NS
InChIInChI=1S/C20H25N5O2.C11H12Br2O3.C11H13BrO3.C10H11BrO3.C9H10BrIO.C9H12BrNO.C9H13NO.C8H11NO.2CH3F.BHNS/c1-11-9-13(24-18-12(2)17(21)22-10-23-18)16(27-3)15-14(11)19(26)25-20(15)7-5-4-6-8-20;1-6-4-8(13)10(15-2)7(5-12)9(6)11(14)16-3;1-6-5-8(12)10(14-3)7(2)9(6)11(13)15-4;1-5-4-7(11)9(14-3)6(2)8(5)10(12)13;2*1-5-4-7(10)9(12-3)6(2)8(5)11;1-6-4-5-8(11-3)7(2)9(6)10;1-10-8-4-2-7(6-9)3-5-8;2*1-2;1-2-3/h9-10H,4-8H2,1-3H3,(H,25,26)(H3,21,22,23,24);4H,5H2,1-3H3;5H,1-4H3;4H,1-3H3,(H,12,13);4H,1-3H3;4H,11H2,1-3H3;4-5H,10H2,1-3H3;2-5H,6,9H2,1H3;2*1H3;3H/i;;;;;;;;2*1D;
InChIKeyOHLXMSQMRXJJGC-ZWJLGPIHSA-N
MW2239.15 g/mol
LogP23.15
Rot. Bonds15

About CID 160706866

CID 160706866 (PubChem CID 160706866) has the molecular formula C89H114BBr6F2IN9O15S and a molecular weight of 2239.15 g/mol.

Molecular Properties

Compound NameCID 160706866
PubChem CID160706866
Molecular FormulaC89H114BBr6F2IN9O15S
Molecular Weight2239.15 g/mol
Exact Mass2232.25
IUPAC Name—
SMILESCOC(=O)c1c(C)cc(Br)c(OC)c1C.COC(=O)c1c(C)cc(Br)c(OC)c1CBr.COc1c(Br)cc(C)c(C(=O)O)c1C.COc1c(Br)cc(C)c(I)c1C.COc1c(Br)cc(C)c(N)c1C.COc1c(Nc2ncnc(N)c2C)cc(C)c2c1C1(CCCCC1)NC2=O.COc1ccc(C)c(N)c1C.COc1ccc(CN)cc1.[2H]CF.[2H]CF.[B]=NS
InChIInChI=1S/C20H25N5O2.C11H12Br2O3.C11H13BrO3.C10H11BrO3.C9H10BrIO.C9H12BrNO.C9H13NO.C8H11NO.2CH3F.BHNS/c1-11-9-13(24-18-12(2)17(21)22-10-23-18)16(27-3)15-14(11)19(26)25-20(15)7-5-4-6-8-20;1-6-4-8(13)10(15-2)7(5-12)9(6)11(14)16-3;1-6-5-8(12)10(14-3)7(2)9(6)11(13)15-4;1-5-4-7(11)9(14-3)6(2)8(5)10(12)13;2*1-5-4-7(10)9(12-3)6(2)8(5)11;1-6-4-5-8(11-3)7(2)9(6)10;1-10-8-4-2-7(6-9)3-5-8;2*1-2;1-2-3/h9-10H,4-8H2,1-3H3,(H,25,26)(H3,21,22,23,24);4H,5H2,1-3H3;5H,1-4H3;4H,1-3H3,(H,12,13);4H,1-3H3;4H,11H2,1-3H3;4-5H,10H2,1-3H3;2-5H,6,9H2,1H3;2*1H3;3H/i;;;;;;;;2*1D;
InChIKeyOHLXMSQMRXJJGC-ZWJLGPIHSA-N
XLogP23.15
TPSA347.09 Ų
H-Bond Donors8
H-Bond Acceptors23
Rotatable Bonds15
Heavy Atoms124
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002239.15
LogP ≤ 523.15
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 160706866?
The IUPAC name of CID 160706866 (CID 160706866) is not available.
What is the SMILES notation for CID 160706866?
The canonical SMILES for CID 160706866 is COC(=O)c1c(C)cc(Br)c(OC)c1C.COC(=O)c1c(C)cc(Br)c(OC)c1CBr.COc1c(Br)cc(C)c(C(=O)O)c1C.COc1c(Br)cc(C)c(I)c1C.COc1c(Br)cc(C)c(N)c1C.COc1c(Nc2ncnc(N)c2C)cc(C)c2c1C1(CCCCC1)NC2=O.COc1ccc(C)c(N)c1C.COc1ccc(CN)cc1.[2H]CF.[2H]CF.[B]=NS.
What is the InChIKey of CID 160706866?
The InChIKey is OHLXMSQMRXJJGC-ZWJLGPIHSA-N. The full InChI is InChI=1S/C20H25N5O2.C11H12Br2O3.C11H13BrO3.C10H11BrO3.C9H10BrIO.C9H12BrNO.C9H13NO.C8H11NO.2CH3F.BHNS/c1-11-9-13(24-18-12(2)17(21)22-10-23-18)16(27-3)15-14(11)19(26)25-20(15)7-5-4-6-8-20;1-6-4-8(13)10(15-2)7(5-12)9(6)11(14)16-3;1-6-5-8(12)10(14-3)7(2)9(6)11(13)15-4;1-5-4-7(11)9(14-3)6(2)8(5)10(12)13;2*1-5-4-7(10)9(12-3)6(2)8(5)11;1-6-4-5-8(11-3)7(2)9(6)10;1-10-8-4-2-7(6-9)3-5-8;2*1-2;1-2-3/h9-10H,4-8H2,1-3H3,(H,25,26)(H3,21,22,23,24);4H,5H2,1-3H3;5H,1-4H3;4H,1-3H3,(H,12,13);4H,1-3H3;4H,11H2,1-3H3;4-5H,10H2,1-3H3;2-5H,6,9H2,1H3;2*1H3;3H/i;;;;;;;;2*1D;.
What are the key properties of CID 160706866?
CID 160706866 has a molecular weight of 2239.15 g/mol, XLogP of 23.15, 15 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160706866 is sourced from PubChem (CID 160706866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).