CID 157384107

C102H116B3Br5ClFN13O12S — CID 157384107

IUPAC—
SMILESC1CCOCC1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CN(C)C(=O)c1ccc(-c2cc3nccc(Cl)c3o2)cc1.COCCN(C)Cc1ccc(-c2ccnc3cc(-c4ccc(C(=O)N(C)C)cc4)oc23)cc1C#N.Cc1ccc(Br)cc1C#N.N#Cc1cc(Br)ccc1CBr.N#Cc1cc(Br)ccc1CN1CCOCC1.N#Cc1cc(Br)ccc1CN1CCOCC1.[2H]CF.[B]=NS
InChIInChI=1S/C28H28N4O3.C16H13ClN2O2.C12H24B2O4.2C12H13BrN2O.C8H5Br2N.C8H6BrN.C5H10O.CH3F.BHNS/c1-31(2)28(33)20-7-5-19(6-8-20)26-16-25-27(35-26)24(11-12-30-25)21-9-10-22(23(15-21)17-29)18-32(3)13-14-34-4;1-19(2)16(20)11-5-3-10(4-6-11)14-9-13-15(21-14)12(17)7-8-18-13;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;2*13-12-2-1-10(11(7-12)8-14)9-15-3-5-16-6-4-15;9-4-6-1-2-8(10)3-7(6)5-11;1-6-2-3-8(9)4-7(6)5-10;1-2-4-6-5-3-1;1-2;1-2-3/h5-12,15-16H,13-14,18H2,1-4H3;3-9H,1-2H3;1-8H3;2*1-2,7H,3-6,9H2;1-3H,4H2;2-4H,1H3;1-5H2;1H3;3H/i;;;;;;;;1D;
InChIKeyYDUALDSDASVGME-DBKPQDGCSA-N
MW2235.61 g/mol
LogP23.02
Rot. Bonds16

About CID 157384107

CID 157384107 (PubChem CID 157384107) has the molecular formula C102H116B3Br5ClFN13O12S and a molecular weight of 2235.61 g/mol.

Molecular Properties

Compound NameCID 157384107
PubChem CID157384107
Molecular FormulaC102H116B3Br5ClFN13O12S
Molecular Weight2235.61 g/mol
Exact Mass2229.45
IUPAC Name—
SMILESC1CCOCC1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CN(C)C(=O)c1ccc(-c2cc3nccc(Cl)c3o2)cc1.COCCN(C)Cc1ccc(-c2ccnc3cc(-c4ccc(C(=O)N(C)C)cc4)oc23)cc1C#N.Cc1ccc(Br)cc1C#N.N#Cc1cc(Br)ccc1CBr.N#Cc1cc(Br)ccc1CN1CCOCC1.N#Cc1cc(Br)ccc1CN1CCOCC1.[2H]CF.[B]=NS
InChIInChI=1S/C28H28N4O3.C16H13ClN2O2.C12H24B2O4.2C12H13BrN2O.C8H5Br2N.C8H6BrN.C5H10O.CH3F.BHNS/c1-31(2)28(33)20-7-5-19(6-8-20)26-16-25-27(35-26)24(11-12-30-25)21-9-10-22(23(15-21)17-29)18-32(3)13-14-34-4;1-19(2)16(20)11-5-3-10(4-6-11)14-9-13-15(21-14)12(17)7-8-18-13;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;2*13-12-2-1-10(11(7-12)8-14)9-15-3-5-16-6-4-15;9-4-6-1-2-8(10)3-7(6)5-11;1-6-2-3-8(9)4-7(6)5-10;1-2-4-6-5-3-1;1-2;1-2-3/h5-12,15-16H,13-14,18H2,1-4H3;3-9H,1-2H3;1-8H3;2*1-2,7H,3-6,9H2;1-3H,4H2;2-4H,1H3;1-5H2;1H3;3H/i;;;;;;;;1D;
InChIKeyYDUALDSDASVGME-DBKPQDGCSA-N
XLogP23.02
TPSA307.55 Ų
H-Bond Donors1
H-Bond Acceptors24
Rotatable Bonds16
Heavy Atoms138
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002235.61
LogP ≤ 523.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1024

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 157384107?
The IUPAC name of CID 157384107 (CID 157384107) is not available.
What is the SMILES notation for CID 157384107?
The canonical SMILES for CID 157384107 is C1CCOCC1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CN(C)C(=O)c1ccc(-c2cc3nccc(Cl)c3o2)cc1.COCCN(C)Cc1ccc(-c2ccnc3cc(-c4ccc(C(=O)N(C)C)cc4)oc23)cc1C#N.Cc1ccc(Br)cc1C#N.N#Cc1cc(Br)ccc1CBr.N#Cc1cc(Br)ccc1CN1CCOCC1.N#Cc1cc(Br)ccc1CN1CCOCC1.[2H]CF.[B]=NS.
What is the InChIKey of CID 157384107?
The InChIKey is YDUALDSDASVGME-DBKPQDGCSA-N. The full InChI is InChI=1S/C28H28N4O3.C16H13ClN2O2.C12H24B2O4.2C12H13BrN2O.C8H5Br2N.C8H6BrN.C5H10O.CH3F.BHNS/c1-31(2)28(33)20-7-5-19(6-8-20)26-16-25-27(35-26)24(11-12-30-25)21-9-10-22(23(15-21)17-29)18-32(3)13-14-34-4;1-19(2)16(20)11-5-3-10(4-6-11)14-9-13-15(21-14)12(17)7-8-18-13;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;2*13-12-2-1-10(11(7-12)8-14)9-15-3-5-16-6-4-15;9-4-6-1-2-8(10)3-7(6)5-11;1-6-2-3-8(9)4-7(6)5-10;1-2-4-6-5-3-1;1-2;1-2-3/h5-12,15-16H,13-14,18H2,1-4H3;3-9H,1-2H3;1-8H3;2*1-2,7H,3-6,9H2;1-3H,4H2;2-4H,1H3;1-5H2;1H3;3H/i;;;;;;;;1D;.
What are the key properties of CID 157384107?
CID 157384107 has a molecular weight of 2235.61 g/mol, XLogP of 23.02, 16 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157384107 is sourced from PubChem (CID 157384107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).