CID 163991059

C69H53B5Cl3F3N9O4 — CID 163991059

IUPAC—
SMILESCC1(C)OB(c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2F)OC1(C)C.Clc1nc(-c2ccccc2)nc(-c2ccccc2)n1.Fc1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1Cl.OB(O)c1ccc(F)c(Cl)c1.[B].[B][B]
InChIInChI=1S/C27H25BFN3O2.C21H13ClFN3.C15H10ClN3.C6H5BClFO2.B2.B/c1-26(2)27(3,4)34-28(33-26)21-17-20(15-16-22(21)29)25-31-23(18-11-7-5-8-12-18)30-24(32-25)19-13-9-6-10-14-19;22-17-13-16(11-12-18(17)23)21-25-19(14-7-3-1-4-8-14)24-20(26-21)15-9-5-2-6-10-15;16-15-18-13(11-7-3-1-4-8-11)17-14(19-15)12-9-5-2-6-10-12;8-5-3-4(7(10)11)1-2-6(5)9;1-2;/h5-17H,1-4H3;1-13H;1-10H;1-3,10-11H;;
InChIKeyNNYJUFWHPFHCMD-UHFFFAOYSA-N
MW1289.65 g/mol
LogP13.85
Rot. Bonds10

About CID 163991059

CID 163991059 (PubChem CID 163991059) has the molecular formula C69H53B5Cl3F3N9O4 and a molecular weight of 1289.65 g/mol.

Molecular Properties

Compound NameCID 163991059
PubChem CID163991059
Molecular FormulaC69H53B5Cl3F3N9O4
Molecular Weight1289.65 g/mol
Exact Mass1288.37
IUPAC Name—
SMILESCC1(C)OB(c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2F)OC1(C)C.Clc1nc(-c2ccccc2)nc(-c2ccccc2)n1.Fc1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1Cl.OB(O)c1ccc(F)c(Cl)c1.[B].[B][B]
InChIInChI=1S/C27H25BFN3O2.C21H13ClFN3.C15H10ClN3.C6H5BClFO2.B2.B/c1-26(2)27(3,4)34-28(33-26)21-17-20(15-16-22(21)29)25-31-23(18-11-7-5-8-12-18)30-24(32-25)19-13-9-6-10-14-19;22-17-13-16(11-12-18(17)23)21-25-19(14-7-3-1-4-8-14)24-20(26-21)15-9-5-2-6-10-15;16-15-18-13(11-7-3-1-4-8-11)17-14(19-15)12-9-5-2-6-10-12;8-5-3-4(7(10)11)1-2-6(5)9;1-2;/h5-17H,1-4H3;1-13H;1-10H;1-3,10-11H;;
InChIKeyNNYJUFWHPFHCMD-UHFFFAOYSA-N
XLogP13.85
TPSA174.93 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001289.65
LogP ≤ 513.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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 163991059?
The IUPAC name of CID 163991059 (CID 163991059) is not available.
What is the SMILES notation for CID 163991059?
The canonical SMILES for CID 163991059 is CC1(C)OB(c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2F)OC1(C)C.Clc1nc(-c2ccccc2)nc(-c2ccccc2)n1.Fc1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1Cl.OB(O)c1ccc(F)c(Cl)c1.[B].[B][B].
What is the InChIKey of CID 163991059?
The InChIKey is NNYJUFWHPFHCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BFN3O2.C21H13ClFN3.C15H10ClN3.C6H5BClFO2.B2.B/c1-26(2)27(3,4)34-28(33-26)21-17-20(15-16-22(21)29)25-31-23(18-11-7-5-8-12-18)30-24(32-25)19-13-9-6-10-14-19;22-17-13-16(11-12-18(17)23)21-25-19(14-7-3-1-4-8-14)24-20(26-21)15-9-5-2-6-10-15;16-15-18-13(11-7-3-1-4-8-11)17-14(19-15)12-9-5-2-6-10-12;8-5-3-4(7(10)11)1-2-6(5)9;1-2;/h5-17H,1-4H3;1-13H;1-10H;1-3,10-11H;;.
What are the key properties of CID 163991059?
CID 163991059 has a molecular weight of 1289.65 g/mol, XLogP of 13.85, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163991059 is sourced from PubChem (CID 163991059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).