CID 169252251

C28H25B3N5O3S- — CID 169252251

IUPAC—
SMILESCS(=O)[O-].[B]C([B])([B])N(c1ccc(-c2ccc3nc(N)cnc3c2)cc1)c1cc(C#N)c(OC2CC2)c(CC)c1
InChIInChI=1S/C27H22B3N5O.CH4O2S/c1-2-16-11-21(12-19(14-31)26(16)36-22-8-9-22)35(27(28,29)30)20-6-3-17(4-7-20)18-5-10-23-24(13-18)33-15-25(32)34-23;1-4(2)3/h3-7,10-13,15,22H,2,8-9H2,1H3,(H2,32,34);1H3,(H,2,3)/p-1
InChIKeyYMNVHCPMYRXNBY-UHFFFAOYSA-M
MW544.04 g/mol
LogP3.60
Rot. Bonds7

About CID 169252251

CID 169252251 (PubChem CID 169252251) has the molecular formula C28H25B3N5O3S- and a molecular weight of 544.04 g/mol.

Molecular Properties

Compound NameCID 169252251
PubChem CID169252251
Molecular FormulaC28H25B3N5O3S-
Molecular Weight544.04 g/mol
Exact Mass544.20
IUPAC Name—
SMILESCS(=O)[O-].[B]C([B])([B])N(c1ccc(-c2ccc3nc(N)cnc3c2)cc1)c1cc(C#N)c(OC2CC2)c(CC)c1
InChIInChI=1S/C27H22B3N5O.CH4O2S/c1-2-16-11-21(12-19(14-31)26(16)36-22-8-9-22)35(27(28,29)30)20-6-3-17(4-7-20)18-5-10-23-24(13-18)33-15-25(32)34-23;1-4(2)3/h3-7,10-13,15,22H,2,8-9H2,1H3,(H2,32,34);1H3,(H,2,3)/p-1
InChIKeyYMNVHCPMYRXNBY-UHFFFAOYSA-M
XLogP3.60
TPSA128.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.04
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 169252251?
The IUPAC name of CID 169252251 (CID 169252251) is not available.
What is the SMILES notation for CID 169252251?
The canonical SMILES for CID 169252251 is CS(=O)[O-].[B]C([B])([B])N(c1ccc(-c2ccc3nc(N)cnc3c2)cc1)c1cc(C#N)c(OC2CC2)c(CC)c1.
What is the InChIKey of CID 169252251?
The InChIKey is YMNVHCPMYRXNBY-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H22B3N5O.CH4O2S/c1-2-16-11-21(12-19(14-31)26(16)36-22-8-9-22)35(27(28,29)30)20-6-3-17(4-7-20)18-5-10-23-24(13-18)33-15-25(32)34-23;1-4(2)3/h3-7,10-13,15,22H,2,8-9H2,1H3,(H2,32,34);1H3,(H,2,3)/p-1.
What are the key properties of CID 169252251?
CID 169252251 has a molecular weight of 544.04 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169252251 is sourced from PubChem (CID 169252251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).