CID 161128761

C92H106BCl8CsFN13NaO19Si — CID 161128761

IUPAC—
SMILESC.CC1(C)O[C@@H]2[C@H](O1)[C@@H](C(=O)c1ccc(Cl)cc1CO[Si](C)(C)C(C)(C)C)O[C@H]2n1ccc2c(Cl)ncnc21.CC1(C)O[C@H]2[C@@H](O1)[C@H](n1ccc3c(Cl)ncnc31)O[C@@H]2[C@@H](O)c1ccc(Cl)cc1CO.CC1(C)O[C@H]2[C@@H](O1)[C@H](n1ccc3c(Cl)ncnc31)O[C@@H]2[C@H]1OCc2cc(Cl)ccc21.CCc1cc(Cl)ccc1[C@H](O)[C@H]1O[C@@H](n2ccc3c(Cl)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21.N.O.[B].[Cs+].[F-].[H-].[Na+]
InChIInChI=1S/C27H33Cl2N3O5Si.C22H23Cl2N3O4.C21H21Cl2N3O5.C21H19Cl2N3O4.CH4.B.Cs.FH.H3N.Na.H2O.H/c1-26(2,3)38(6,7)34-13-15-12-16(28)8-9-17(15)19(33)20-21-22(37-27(4,5)36-21)25(35-20)32-11-10-18-23(29)30-14-31-24(18)32;1-4-11-9-12(23)5-6-13(11)15(28)16-17-18(31-22(2,3)30-17)21(29-16)27-8-7-14-19(24)25-10-26-20(14)27;1-21(2)30-16-15(14(28)12-4-3-11(22)7-10(12)8-27)29-20(17(16)31-21)26-6-5-13-18(23)24-9-25-19(13)26;1-21(2)29-16-15(14-12-4-3-11(22)7-10(12)8-27-14)28-20(17(16)30-21)26-6-5-13-18(23)24-9-25-19(13)26;;;;;;;;/h8-12,14,20-22,25H,13H2,1-7H3;5-10,15-18,21,28H,4H2,1-3H3;3-7,9,14-17,20,27-28H,8H2,1-2H3;3-7,9,14-17,20H,8H2,1-2H3;1H4;;;1H;1H3;;1H2;/q;;;;;;+1;;;+1;;-1/p-1/t20-,21-,22-,25-;15-,16+,17+,18+,21+;2*14-,15+,16+,17+,20+;;;;;;;;/m1000......../s1
InChIKeyUUTSTSTYGYKEFV-PJGKODQGSA-M
MW2195.35 g/mol
LogP9.54
Rot. Bonds16

About CID 161128761

CID 161128761 (PubChem CID 161128761) has the molecular formula C92H106BCl8CsFN13NaO19Si and a molecular weight of 2195.35 g/mol.

Molecular Properties

Compound NameCID 161128761
PubChem CID161128761
Molecular FormulaC92H106BCl8CsFN13NaO19Si
Molecular Weight2195.35 g/mol
Exact Mass2190.40
IUPAC Name—
SMILESC.CC1(C)O[C@@H]2[C@H](O1)[C@@H](C(=O)c1ccc(Cl)cc1CO[Si](C)(C)C(C)(C)C)O[C@H]2n1ccc2c(Cl)ncnc21.CC1(C)O[C@H]2[C@@H](O1)[C@H](n1ccc3c(Cl)ncnc31)O[C@@H]2[C@@H](O)c1ccc(Cl)cc1CO.CC1(C)O[C@H]2[C@@H](O1)[C@H](n1ccc3c(Cl)ncnc31)O[C@@H]2[C@H]1OCc2cc(Cl)ccc21.CCc1cc(Cl)ccc1[C@H](O)[C@H]1O[C@@H](n2ccc3c(Cl)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21.N.O.[B].[Cs+].[F-].[H-].[Na+]
InChIInChI=1S/C27H33Cl2N3O5Si.C22H23Cl2N3O4.C21H21Cl2N3O5.C21H19Cl2N3O4.CH4.B.Cs.FH.H3N.Na.H2O.H/c1-26(2,3)38(6,7)34-13-15-12-16(28)8-9-17(15)19(33)20-21-22(37-27(4,5)36-21)25(35-20)32-11-10-18-23(29)30-14-31-24(18)32;1-4-11-9-12(23)5-6-13(11)15(28)16-17-18(31-22(2,3)30-17)21(29-16)27-8-7-14-19(24)25-10-26-20(14)27;1-21(2)30-16-15(14(28)12-4-3-11(22)7-10(12)8-27)29-20(17(16)31-21)26-6-5-13-18(23)24-9-25-19(13)26;1-21(2)29-16-15(14-12-4-3-11(22)7-10(12)8-27-14)28-20(17(16)30-21)26-6-5-13-18(23)24-9-25-19(13)26;;;;;;;;/h8-12,14,20-22,25H,13H2,1-7H3;5-10,15-18,21,28H,4H2,1-3H3;3-7,9,14-17,20,27-28H,8H2,1-2H3;3-7,9,14-17,20H,8H2,1-2H3;1H4;;;1H;1H3;;1H2;/q;;;;;;+1;;;+1;;-1/p-1/t20-,21-,22-,25-;15-,16+,17+,18+,21+;2*14-,15+,16+,17+,20+;;;;;;;;/m1000......../s1
InChIKeyUUTSTSTYGYKEFV-PJGKODQGSA-M
XLogP9.54
TPSA396.32 Ų
H-Bond Donors4
H-Bond Acceptors31
Rotatable Bonds16
Heavy Atoms137
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002195.35
LogP ≤ 59.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1031

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 161128761?
The IUPAC name of CID 161128761 (CID 161128761) is not available.
What is the SMILES notation for CID 161128761?
The canonical SMILES for CID 161128761 is C.CC1(C)O[C@@H]2[C@H](O1)[C@@H](C(=O)c1ccc(Cl)cc1CO[Si](C)(C)C(C)(C)C)O[C@H]2n1ccc2c(Cl)ncnc21.CC1(C)O[C@H]2[C@@H](O1)[C@H](n1ccc3c(Cl)ncnc31)O[C@@H]2[C@@H](O)c1ccc(Cl)cc1CO.CC1(C)O[C@H]2[C@@H](O1)[C@H](n1ccc3c(Cl)ncnc31)O[C@@H]2[C@H]1OCc2cc(Cl)ccc21.CCc1cc(Cl)ccc1[C@H](O)[C@H]1O[C@@H](n2ccc3c(Cl)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21.N.O.[B].[Cs+].[F-].[H-].[Na+].
What is the InChIKey of CID 161128761?
The InChIKey is UUTSTSTYGYKEFV-PJGKODQGSA-M. The full InChI is InChI=1S/C27H33Cl2N3O5Si.C22H23Cl2N3O4.C21H21Cl2N3O5.C21H19Cl2N3O4.CH4.B.Cs.FH.H3N.Na.H2O.H/c1-26(2,3)38(6,7)34-13-15-12-16(28)8-9-17(15)19(33)20-21-22(37-27(4,5)36-21)25(35-20)32-11-10-18-23(29)30-14-31-24(18)32;1-4-11-9-12(23)5-6-13(11)15(28)16-17-18(31-22(2,3)30-17)21(29-16)27-8-7-14-19(24)25-10-26-20(14)27;1-21(2)30-16-15(14(28)12-4-3-11(22)7-10(12)8-27)29-20(17(16)31-21)26-6-5-13-18(23)24-9-25-19(13)26;1-21(2)29-16-15(14-12-4-3-11(22)7-10(12)8-27-14)28-20(17(16)30-21)26-6-5-13-18(23)24-9-25-19(13)26;;;;;;;;/h8-12,14,20-22,25H,13H2,1-7H3;5-10,15-18,21,28H,4H2,1-3H3;3-7,9,14-17,20,27-28H,8H2,1-2H3;3-7,9,14-17,20H,8H2,1-2H3;1H4;;;1H;1H3;;1H2;/q;;;;;;+1;;;+1;;-1/p-1/t20-,21-,22-,25-;15-,16+,17+,18+,21+;2*14-,15+,16+,17+,20+;;;;;;;;/m1000......../s1.
What are the key properties of CID 161128761?
CID 161128761 has a molecular weight of 2195.35 g/mol, XLogP of 9.54, 16 rotatable bonds, 4 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161128761 is sourced from PubChem (CID 161128761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).