CID 158809805

C78H93BI2N23O13Si — CID 158809805

IUPAC—
SMILESCC(C)(C)OC(=O)n1c(O[B]O)cc2cc(O[Si](C)(C)C(C)(C)C)ccc21.CO.Cc1ccc2c(c1)cc(-c1nn(C3CC(O)C3)c3ncnc(N)c13)n2C(=O)OC(C)(C)C.Nc1ncnc2c1c(-c1cc3cc(O)ccc3[nH]1)nn2C1CC(O)C1.Nc1ncnc2c1c(I)nn2C1CC(=O)C1.Nc1ncnc2c1c(I)nn2C1CC(O)C1
InChIInChI=1S/C23H26N6O3.C19H29BNO5Si.C17H16N6O2.C9H10IN5O.C9H8IN5O.CH4O/c1-12-5-6-16-13(7-12)8-17(28(16)22(31)32-23(2,3)4)19-18-20(24)25-11-26-21(18)29(27-19)14-9-15(30)10-14;1-18(2,3)24-17(22)21-15-10-9-14(26-27(7,8)19(4,5)6)11-13(15)12-16(21)25-20-23;18-16-14-15(13-4-8-3-10(24)1-2-12(8)21-13)22-23(9-5-11(25)6-9)17(14)20-7-19-16;2*10-7-6-8(11)12-3-13-9(6)15(14-7)4-1-5(16)2-4;1-2/h5-8,11,14-15,30H,9-10H2,1-4H3,(H2,24,25,26);9-12,23H,1-8H3;1-4,7,9,11,21,24-25H,5-6H2,(H2,18,19,20);3-5,16H,1-2H2,(H2,11,12,13);3-4H,1-2H2,(H2,11,12,13);2H,1H3
InChIKeyXZZGXLKLRIDNCY-UHFFFAOYSA-N
MW1853.46 g/mol
LogP11.72
Rot. Bonds10

About CID 158809805

CID 158809805 (PubChem CID 158809805) has the molecular formula C78H93BI2N23O13Si and a molecular weight of 1853.46 g/mol.

Molecular Properties

Compound NameCID 158809805
PubChem CID158809805
Molecular FormulaC78H93BI2N23O13Si
Molecular Weight1853.46 g/mol
Exact Mass1852.53
IUPAC Name—
SMILESCC(C)(C)OC(=O)n1c(O[B]O)cc2cc(O[Si](C)(C)C(C)(C)C)ccc21.CO.Cc1ccc2c(c1)cc(-c1nn(C3CC(O)C3)c3ncnc(N)c13)n2C(=O)OC(C)(C)C.Nc1ncnc2c1c(-c1cc3cc(O)ccc3[nH]1)nn2C1CC(O)C1.Nc1ncnc2c1c(I)nn2C1CC(=O)C1.Nc1ncnc2c1c(I)nn2C1CC(O)C1
InChIInChI=1S/C23H26N6O3.C19H29BNO5Si.C17H16N6O2.C9H10IN5O.C9H8IN5O.CH4O/c1-12-5-6-16-13(7-12)8-17(28(16)22(31)32-23(2,3)4)19-18-20(24)25-11-26-21(18)29(27-19)14-9-15(30)10-14;1-18(2,3)24-17(22)21-15-10-9-14(26-27(7,8)19(4,5)6)11-13(15)12-16(21)25-20-23;18-16-14-15(13-4-8-3-10(24)1-2-12(8)21-13)22-23(9-5-11(25)6-9)17(14)20-7-19-16;2*10-7-6-8(11)12-3-13-9(6)15(14-7)4-1-5(16)2-4;1-2/h5-8,11,14-15,30H,9-10H2,1-4H3,(H2,24,25,26);9-12,23H,1-8H3;1-4,7,9,11,21,24-25H,5-6H2,(H2,18,19,20);3-5,16H,1-2H2,(H2,11,12,13);3-4H,1-2H2,(H2,11,12,13);2H,1H3
InChIKeyXZZGXLKLRIDNCY-UHFFFAOYSA-N
XLogP11.72
TPSA513.64 Ų
H-Bond Donors11
H-Bond Acceptors35
Rotatable Bonds10
Heavy Atoms118
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001853.46
LogP ≤ 511.72
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158809805?
The IUPAC name of CID 158809805 (CID 158809805) is not available.
What is the SMILES notation for CID 158809805?
The canonical SMILES for CID 158809805 is CC(C)(C)OC(=O)n1c(O[B]O)cc2cc(O[Si](C)(C)C(C)(C)C)ccc21.CO.Cc1ccc2c(c1)cc(-c1nn(C3CC(O)C3)c3ncnc(N)c13)n2C(=O)OC(C)(C)C.Nc1ncnc2c1c(-c1cc3cc(O)ccc3[nH]1)nn2C1CC(O)C1.Nc1ncnc2c1c(I)nn2C1CC(=O)C1.Nc1ncnc2c1c(I)nn2C1CC(O)C1.
What is the InChIKey of CID 158809805?
The InChIKey is XZZGXLKLRIDNCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O3.C19H29BNO5Si.C17H16N6O2.C9H10IN5O.C9H8IN5O.CH4O/c1-12-5-6-16-13(7-12)8-17(28(16)22(31)32-23(2,3)4)19-18-20(24)25-11-26-21(18)29(27-19)14-9-15(30)10-14;1-18(2,3)24-17(22)21-15-10-9-14(26-27(7,8)19(4,5)6)11-13(15)12-16(21)25-20-23;18-16-14-15(13-4-8-3-10(24)1-2-12(8)21-13)22-23(9-5-11(25)6-9)17(14)20-7-19-16;2*10-7-6-8(11)12-3-13-9(6)15(14-7)4-1-5(16)2-4;1-2/h5-8,11,14-15,30H,9-10H2,1-4H3,(H2,24,25,26);9-12,23H,1-8H3;1-4,7,9,11,21,24-25H,5-6H2,(H2,18,19,20);3-5,16H,1-2H2,(H2,11,12,13);3-4H,1-2H2,(H2,11,12,13);2H,1H3.
What are the key properties of CID 158809805?
CID 158809805 has a molecular weight of 1853.46 g/mol, XLogP of 11.72, 10 rotatable bonds, 11 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158809805 is sourced from PubChem (CID 158809805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).