CID 70879555

C32H26BN8O2S — CID 70879555

IUPAC—
SMILESC[B]c1cnn2c(Nc3ccc(S(=O)(=O)Nc4cc(-c5ccccc5)nc5c(C)cnn45)cc3)cc(-c3ccccc3)nc12
InChIInChI=1S/C32H26BN8O2S/c1-21-19-34-41-30(18-28(37-31(21)41)23-11-7-4-8-12-23)39-44(42,43)25-15-13-24(14-16-25)36-29-17-27(22-9-5-3-6-10-22)38-32-26(33-2)20-35-40(29)32/h3-20,36,39H,1-2H3
InChIKeyUGFSJZAWSFSNNV-UHFFFAOYSA-N
MW597.49 g/mol
LogP5.34
Rot. Bonds8

About CID 70879555

CID 70879555 (PubChem CID 70879555) has the molecular formula C32H26BN8O2S and a molecular weight of 597.49 g/mol.

Molecular Properties

Compound NameCID 70879555
PubChem CID70879555
Molecular FormulaC32H26BN8O2S
Molecular Weight597.49 g/mol
Exact Mass597.20
IUPAC Name—
SMILESC[B]c1cnn2c(Nc3ccc(S(=O)(=O)Nc4cc(-c5ccccc5)nc5c(C)cnn45)cc3)cc(-c3ccccc3)nc12
InChIInChI=1S/C32H26BN8O2S/c1-21-19-34-41-30(18-28(37-31(21)41)23-11-7-4-8-12-23)39-44(42,43)25-15-13-24(14-16-25)36-29-17-27(22-9-5-3-6-10-22)38-32-26(33-2)20-35-40(29)32/h3-20,36,39H,1-2H3
InChIKeyUGFSJZAWSFSNNV-UHFFFAOYSA-N
XLogP5.34
TPSA118.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.49
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 70879555?
The IUPAC name of CID 70879555 (CID 70879555) is not available.
What is the SMILES notation for CID 70879555?
The canonical SMILES for CID 70879555 is C[B]c1cnn2c(Nc3ccc(S(=O)(=O)Nc4cc(-c5ccccc5)nc5c(C)cnn45)cc3)cc(-c3ccccc3)nc12.
What is the InChIKey of CID 70879555?
The InChIKey is UGFSJZAWSFSNNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26BN8O2S/c1-21-19-34-41-30(18-28(37-31(21)41)23-11-7-4-8-12-23)39-44(42,43)25-15-13-24(14-16-25)36-29-17-27(22-9-5-3-6-10-22)38-32-26(33-2)20-35-40(29)32/h3-20,36,39H,1-2H3.
What are the key properties of CID 70879555?
CID 70879555 has a molecular weight of 597.49 g/mol, XLogP of 5.34, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70879555 is sourced from PubChem (CID 70879555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).