CID 158724866

C75H97BIN18O12Si — CID 158724866

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(C3CCC(O)CC3)c3ncnc(N)c13)n2C(=O)OC(C)(C)C.Nc1ncnc2c1c(-c1cc3cc(O)ccc3[nH]1)nn2C1CCC(O)CC1.Nc1ncnc2c1c(I)nn2C1CCC(O)CC1
InChIInChI=1S/C25H30N6O3.C19H29BNO5Si.C19H20N6O2.C11H14IN5O.CH4O/c1-14-5-10-18-15(11-14)12-19(30(18)24(33)34-25(2,3)4)21-20-22(26)27-13-28-23(20)31(29-21)16-6-8-17(32)9-7-16;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;20-18-16-17(15-8-10-7-13(27)5-6-14(10)23-15)24-25(19(16)22-9-21-18)11-1-3-12(26)4-2-11;12-9-8-10(13)14-5-15-11(8)17(16-9)6-1-3-7(18)4-2-6;1-2/h5,10-13,16-17,32H,6-9H2,1-4H3,(H2,26,27,28);9-12,23H,1-8H3;5-9,11-12,23,26-27H,1-4H2,(H2,20,21,22);5-7,18H,1-4H2,(H2,13,14,15);2H,1H3
InChIKeyZTEMLOXJPLHSQW-UHFFFAOYSA-N
MW1608.52 g/mol
LogP13.15
Rot. Bonds9

About CID 158724866

CID 158724866 (PubChem CID 158724866) has the molecular formula C75H97BIN18O12Si and a molecular weight of 1608.52 g/mol.

Molecular Properties

Compound NameCID 158724866
PubChem CID158724866
Molecular FormulaC75H97BIN18O12Si
Molecular Weight1608.52 g/mol
Exact Mass1607.64
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(C3CCC(O)CC3)c3ncnc(N)c13)n2C(=O)OC(C)(C)C.Nc1ncnc2c1c(-c1cc3cc(O)ccc3[nH]1)nn2C1CCC(O)CC1.Nc1ncnc2c1c(I)nn2C1CCC(O)CC1
InChIInChI=1S/C25H30N6O3.C19H29BNO5Si.C19H20N6O2.C11H14IN5O.CH4O/c1-14-5-10-18-15(11-14)12-19(30(18)24(33)34-25(2,3)4)21-20-22(26)27-13-28-23(20)31(29-21)16-6-8-17(32)9-7-16;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;20-18-16-17(15-8-10-7-13(27)5-6-14(10)23-15)24-25(19(16)22-9-21-18)11-1-3-12(26)4-2-11;12-9-8-10(13)14-5-15-11(8)17(16-9)6-1-3-7(18)4-2-6;1-2/h5,10-13,16-17,32H,6-9H2,1-4H3,(H2,26,27,28);9-12,23H,1-8H3;5-9,11-12,23,26-27H,1-4H2,(H2,20,21,22);5-7,18H,1-4H2,(H2,13,14,15);2H,1H3
InChIKeyZTEMLOXJPLHSQW-UHFFFAOYSA-N
XLogP13.15
TPSA426.95 Ų
H-Bond Donors10
H-Bond Acceptors29
Rotatable Bonds9
Heavy Atoms108
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001608.52
LogP ≤ 513.15
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1029

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 158724866?
The IUPAC name of CID 158724866 (CID 158724866) is not available.
What is the SMILES notation for CID 158724866?
The canonical SMILES for CID 158724866 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(C3CCC(O)CC3)c3ncnc(N)c13)n2C(=O)OC(C)(C)C.Nc1ncnc2c1c(-c1cc3cc(O)ccc3[nH]1)nn2C1CCC(O)CC1.Nc1ncnc2c1c(I)nn2C1CCC(O)CC1.
What is the InChIKey of CID 158724866?
The InChIKey is ZTEMLOXJPLHSQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O3.C19H29BNO5Si.C19H20N6O2.C11H14IN5O.CH4O/c1-14-5-10-18-15(11-14)12-19(30(18)24(33)34-25(2,3)4)21-20-22(26)27-13-28-23(20)31(29-21)16-6-8-17(32)9-7-16;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;20-18-16-17(15-8-10-7-13(27)5-6-14(10)23-15)24-25(19(16)22-9-21-18)11-1-3-12(26)4-2-11;12-9-8-10(13)14-5-15-11(8)17(16-9)6-1-3-7(18)4-2-6;1-2/h5,10-13,16-17,32H,6-9H2,1-4H3,(H2,26,27,28);9-12,23H,1-8H3;5-9,11-12,23,26-27H,1-4H2,(H2,20,21,22);5-7,18H,1-4H2,(H2,13,14,15);2H,1H3.
What are the key properties of CID 158724866?
CID 158724866 has a molecular weight of 1608.52 g/mol, XLogP of 13.15, 9 rotatable bonds, 10 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158724866 is sourced from PubChem (CID 158724866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).