CID 159895659

C91H78B2Br4N21O6S — CID 159895659

IUPAC—
SMILESCC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.Cc1cccc(-c2nc3ccccn3c2-c2ccc3ncc(-c4cn[nH]c4)cc3n2)n1.Cc1cccc(-c2nc3ccccn3c2-c2ccc3ncc(Br)cc3n2)n1.Cc1cccc(C(=O)C(Br)c2ccc3ncc(Br)cc3n2)n1.Cc1cccc(C(=O)Cc2ccc3ncc(Br)cc3n2)n1.[B]=NS
InChIInChI=1S/C24H17N7.C21H14BrN5.C16H11Br2N3O.C16H12BrN3O.C14H23BN2O4.BHNS/c1-15-5-4-6-19(28-15)23-24(31-10-3-2-7-22(31)30-23)20-9-8-18-21(29-20)11-16(12-25-18)17-13-26-27-14-17;1-13-5-4-6-16(24-13)20-21(27-10-3-2-7-19(27)26-20)17-9-8-15-18(25-17)11-14(22)12-23-15;1-9-3-2-4-13(20-9)16(22)15(18)12-6-5-11-14(21-12)7-10(17)8-19-11;1-10-3-2-4-14(19-10)16(21)8-12-5-6-13-15(20-12)7-11(17)9-18-13;1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15;1-2-3/h2-14H,1H3,(H,26,27);2-12H,1H3;2-8,15H,1H3;2-7,9H,8H2,1H3;8-9H,1-7H3;3H
InChIKeyPSHCIOJJHDRBAU-UHFFFAOYSA-N
MW1935.07 g/mol
LogP19.87
Rot. Bonds12

About CID 159895659

CID 159895659 (PubChem CID 159895659) has the molecular formula C91H78B2Br4N21O6S and a molecular weight of 1935.07 g/mol.

Molecular Properties

Compound NameCID 159895659
PubChem CID159895659
Molecular FormulaC91H78B2Br4N21O6S
Molecular Weight1935.07 g/mol
Exact Mass1930.31
IUPAC Name—
SMILESCC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.Cc1cccc(-c2nc3ccccn3c2-c2ccc3ncc(-c4cn[nH]c4)cc3n2)n1.Cc1cccc(-c2nc3ccccn3c2-c2ccc3ncc(Br)cc3n2)n1.Cc1cccc(C(=O)C(Br)c2ccc3ncc(Br)cc3n2)n1.Cc1cccc(C(=O)Cc2ccc3ncc(Br)cc3n2)n1.[B]=NS
InChIInChI=1S/C24H17N7.C21H14BrN5.C16H11Br2N3O.C16H12BrN3O.C14H23BN2O4.BHNS/c1-15-5-4-6-19(28-15)23-24(31-10-3-2-7-22(31)30-23)20-9-8-18-21(29-20)11-16(12-25-18)17-13-26-27-14-17;1-13-5-4-6-16(24-13)20-21(27-10-3-2-7-19(27)26-20)17-9-8-15-18(25-17)11-14(22)12-23-15;1-9-3-2-4-13(20-9)16(22)15(18)12-6-5-11-14(21-12)7-10(17)8-19-11;1-10-3-2-4-14(19-10)16(21)8-12-5-6-13-15(20-12)7-11(17)9-18-13;1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15;1-2-3/h2-14H,1H3,(H,26,27);2-12H,1H3;2-8,15H,1H3;2-7,9H,8H2,1H3;8-9H,1-7H3;3H
InChIKeyPSHCIOJJHDRBAU-UHFFFAOYSA-N
XLogP19.87
TPSA327.04 Ų
H-Bond Donors2
H-Bond Acceptors27
Rotatable Bonds12
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001935.07
LogP ≤ 519.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 159895659?
The IUPAC name of CID 159895659 (CID 159895659) is not available.
What is the SMILES notation for CID 159895659?
The canonical SMILES for CID 159895659 is CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.Cc1cccc(-c2nc3ccccn3c2-c2ccc3ncc(-c4cn[nH]c4)cc3n2)n1.Cc1cccc(-c2nc3ccccn3c2-c2ccc3ncc(Br)cc3n2)n1.Cc1cccc(C(=O)C(Br)c2ccc3ncc(Br)cc3n2)n1.Cc1cccc(C(=O)Cc2ccc3ncc(Br)cc3n2)n1.[B]=NS.
What is the InChIKey of CID 159895659?
The InChIKey is PSHCIOJJHDRBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N7.C21H14BrN5.C16H11Br2N3O.C16H12BrN3O.C14H23BN2O4.BHNS/c1-15-5-4-6-19(28-15)23-24(31-10-3-2-7-22(31)30-23)20-9-8-18-21(29-20)11-16(12-25-18)17-13-26-27-14-17;1-13-5-4-6-16(24-13)20-21(27-10-3-2-7-19(27)26-20)17-9-8-15-18(25-17)11-14(22)12-23-15;1-9-3-2-4-13(20-9)16(22)15(18)12-6-5-11-14(21-12)7-10(17)8-19-11;1-10-3-2-4-14(19-10)16(21)8-12-5-6-13-15(20-12)7-11(17)9-18-13;1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15;1-2-3/h2-14H,1H3,(H,26,27);2-12H,1H3;2-8,15H,1H3;2-7,9H,8H2,1H3;8-9H,1-7H3;3H.
What are the key properties of CID 159895659?
CID 159895659 has a molecular weight of 1935.07 g/mol, XLogP of 19.87, 12 rotatable bonds, 2 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159895659 is sourced from PubChem (CID 159895659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).