CID 158520962

C51H57BBrF4N8O6S2 — CID 158520962

IUPAC—
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCC(F)(F)C1CC(=O)c1nc(-c2cnn3ccccc23)c(Br)s1.N[C@@H]1CCCC(F)(F)C1CC(=O)c1nc(-c2cnn3ccccc23)c(C2=CCCC2)s1.O[B]OC1=CCCC1
InChIInChI=1S/C23H25BrF2N4O3S.C23H24F2N4OS.C5H8BO2/c1-22(2,3)33-21(32)28-15-7-6-9-23(25,26)14(15)11-17(31)20-29-18(19(24)34-20)13-12-27-30-10-5-4-8-16(13)30;24-23(25)10-5-8-17(26)16(23)12-19(30)22-28-20(21(31-22)14-6-1-2-7-14)15-13-27-29-11-4-3-9-18(15)29;7-6-8-5-3-1-2-4-5/h4-5,8,10,12,14-15H,6-7,9,11H2,1-3H3,(H,28,32);3-4,6,9,11,13,16-17H,1-2,5,7-8,10,12,26H2;3,7H,1-2,4H2/t14?,15-;16?,17-;/m11./s1
InChIKeyZTWZAQSFBFVZTK-JXAJLYQUSA-N
MW1108.91 g/mol
LogP12.08
Rot. Bonds12

About CID 158520962

CID 158520962 (PubChem CID 158520962) has the molecular formula C51H57BBrF4N8O6S2 and a molecular weight of 1108.91 g/mol.

Molecular Properties

Compound NameCID 158520962
PubChem CID158520962
Molecular FormulaC51H57BBrF4N8O6S2
Molecular Weight1108.91 g/mol
Exact Mass1107.31
IUPAC Name—
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCC(F)(F)C1CC(=O)c1nc(-c2cnn3ccccc23)c(Br)s1.N[C@@H]1CCCC(F)(F)C1CC(=O)c1nc(-c2cnn3ccccc23)c(C2=CCCC2)s1.O[B]OC1=CCCC1
InChIInChI=1S/C23H25BrF2N4O3S.C23H24F2N4OS.C5H8BO2/c1-22(2,3)33-21(32)28-15-7-6-9-23(25,26)14(15)11-17(31)20-29-18(19(24)34-20)13-12-27-30-10-5-4-8-16(13)30;24-23(25)10-5-8-17(26)16(23)12-19(30)22-28-20(21(31-22)14-6-1-2-7-14)15-13-27-29-11-4-3-9-18(15)29;7-6-8-5-3-1-2-4-5/h4-5,8,10,12,14-15H,6-7,9,11H2,1-3H3,(H,28,32);3-4,6,9,11,13,16-17H,1-2,5,7-8,10,12,26H2;3,7H,1-2,4H2/t14?,15-;16?,17-;/m11./s1
InChIKeyZTWZAQSFBFVZTK-JXAJLYQUSA-N
XLogP12.08
TPSA188.33 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001108.91
LogP ≤ 512.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158520962?
The IUPAC name of CID 158520962 (CID 158520962) is not available.
What is the SMILES notation for CID 158520962?
The canonical SMILES for CID 158520962 is CC(C)(C)OC(=O)N[C@@H]1CCCC(F)(F)C1CC(=O)c1nc(-c2cnn3ccccc23)c(Br)s1.N[C@@H]1CCCC(F)(F)C1CC(=O)c1nc(-c2cnn3ccccc23)c(C2=CCCC2)s1.O[B]OC1=CCCC1.
What is the InChIKey of CID 158520962?
The InChIKey is ZTWZAQSFBFVZTK-JXAJLYQUSA-N. The full InChI is InChI=1S/C23H25BrF2N4O3S.C23H24F2N4OS.C5H8BO2/c1-22(2,3)33-21(32)28-15-7-6-9-23(25,26)14(15)11-17(31)20-29-18(19(24)34-20)13-12-27-30-10-5-4-8-16(13)30;24-23(25)10-5-8-17(26)16(23)12-19(30)22-28-20(21(31-22)14-6-1-2-7-14)15-13-27-29-11-4-3-9-18(15)29;7-6-8-5-3-1-2-4-5/h4-5,8,10,12,14-15H,6-7,9,11H2,1-3H3,(H,28,32);3-4,6,9,11,13,16-17H,1-2,5,7-8,10,12,26H2;3,7H,1-2,4H2/t14?,15-;16?,17-;/m11./s1.
What are the key properties of CID 158520962?
CID 158520962 has a molecular weight of 1108.91 g/mol, XLogP of 12.08, 12 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158520962 is sourced from PubChem (CID 158520962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).