CID 160600277

C45H70B13O26 — CID 160600277

IUPAC—
SMILESCC(B(O)O)C(B(O)O)C(C)B(O)O.CC(B(O)O)C(O[B]O)C(C)B(O)O.CC(c1ccc(B(O)O)cc1)C(c1ccc(B(O)O)cc1)C(C)c1ccc(B(O)O)cc1.O[B]OB(O)O.O[B]Oc1ccc(-c2ccc(B(O)O)cc2)cc1
InChIInChI=1S/C23H27B3O6.C12H11B2O4.C5H14B3O6.C5H15B3O6.B2H3O4/c1-15(17-3-9-20(10-4-17)24(27)28)23(19-7-13-22(14-8-19)26(31)32)16(2)18-5-11-21(12-6-18)25(29)30;15-13-18-12-7-3-10(4-8-12)9-1-5-11(6-2-9)14(16)17;1-3(7(10)11)5(14-6-9)4(2)8(12)13;1-3(6(9)10)5(8(13)14)4(2)7(11)12;3-1-6-2(4)5/h3-16,23,27-32H,1-2H3;1-8,15-17H;3-5,9-13H,1-2H3;3-5,9-14H,1-2H3;3-5H
InChIKeyGHOXIZUGNRKNIF-UHFFFAOYSA-N
MW1167.58 g/mol
LogP-7.97
Rot. Bonds25

About CID 160600277

CID 160600277 (PubChem CID 160600277) has the molecular formula C45H70B13O26 and a molecular weight of 1167.58 g/mol.

Molecular Properties

Compound NameCID 160600277
PubChem CID160600277
Molecular FormulaC45H70B13O26
Molecular Weight1167.58 g/mol
Exact Mass1169.54
IUPAC Name—
SMILESCC(B(O)O)C(B(O)O)C(C)B(O)O.CC(B(O)O)C(O[B]O)C(C)B(O)O.CC(c1ccc(B(O)O)cc1)C(c1ccc(B(O)O)cc1)C(C)c1ccc(B(O)O)cc1.O[B]OB(O)O.O[B]Oc1ccc(-c2ccc(B(O)O)cc2)cc1
InChIInChI=1S/C23H27B3O6.C12H11B2O4.C5H14B3O6.C5H15B3O6.B2H3O4/c1-15(17-3-9-20(10-4-17)24(27)28)23(19-7-13-22(14-8-19)26(31)32)16(2)18-5-11-21(12-6-18)25(29)30;15-13-18-12-7-3-10(4-8-12)9-1-5-11(6-2-9)14(16)17;1-3(7(10)11)5(14-6-9)4(2)8(12)13;1-3(6(9)10)5(8(13)14)4(2)7(11)12;3-1-6-2(4)5/h3-16,23,27-32H,1-2H3;1-8,15-17H;3-5,9-13H,1-2H3;3-5,9-14H,1-2H3;3-5H
InChIKeyGHOXIZUGNRKNIF-UHFFFAOYSA-N
XLogP-7.97
TPSA492.98 Ų
H-Bond Donors23
H-Bond Acceptors26
Rotatable Bonds25
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001167.58
LogP ≤ 5-7.97
H-Bond Donors ≤ 523
H-Bond Acceptors ≤ 1026

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 160600277?
The IUPAC name of CID 160600277 (CID 160600277) is not available.
What is the SMILES notation for CID 160600277?
The canonical SMILES for CID 160600277 is CC(B(O)O)C(B(O)O)C(C)B(O)O.CC(B(O)O)C(O[B]O)C(C)B(O)O.CC(c1ccc(B(O)O)cc1)C(c1ccc(B(O)O)cc1)C(C)c1ccc(B(O)O)cc1.O[B]OB(O)O.O[B]Oc1ccc(-c2ccc(B(O)O)cc2)cc1.
What is the InChIKey of CID 160600277?
The InChIKey is GHOXIZUGNRKNIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27B3O6.C12H11B2O4.C5H14B3O6.C5H15B3O6.B2H3O4/c1-15(17-3-9-20(10-4-17)24(27)28)23(19-7-13-22(14-8-19)26(31)32)16(2)18-5-11-21(12-6-18)25(29)30;15-13-18-12-7-3-10(4-8-12)9-1-5-11(6-2-9)14(16)17;1-3(7(10)11)5(14-6-9)4(2)8(12)13;1-3(6(9)10)5(8(13)14)4(2)7(11)12;3-1-6-2(4)5/h3-16,23,27-32H,1-2H3;1-8,15-17H;3-5,9-13H,1-2H3;3-5,9-14H,1-2H3;3-5H.
What are the key properties of CID 160600277?
CID 160600277 has a molecular weight of 1167.58 g/mol, XLogP of -7.97, 25 rotatable bonds, 23 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160600277 is sourced from PubChem (CID 160600277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).