CID 58036621

C37H28B2N6 — CID 58036621

IUPAC—
SMILESCN1[B]N(c2cccc(C3(c4cccc(N5[B]N(C)c6ccccc65)n4)c4ccccc4-c4ccccc43)n2)c2ccccc21
InChIInChI=1S/C37H28B2N6/c1-42-29-17-7-9-19-31(29)44(38-42)35-23-11-21-33(40-35)37(27-15-5-3-13-25(27)26-14-4-6-16-28(26)37)34-22-12-24-36(41-34)45-32-20-10-8-18-30(32)43(2)39-45/h3-24H,1-2H3
InChIKeyVJZVJLSKSVFFJL-UHFFFAOYSA-N
MW578.30 g/mol
LogP7.08
Rot. Bonds4

About CID 58036621

CID 58036621 (PubChem CID 58036621) has the molecular formula C37H28B2N6 and a molecular weight of 578.30 g/mol.

Molecular Properties

Compound NameCID 58036621
PubChem CID58036621
Molecular FormulaC37H28B2N6
Molecular Weight578.30 g/mol
Exact Mass578.26
IUPAC Name—
SMILESCN1[B]N(c2cccc(C3(c4cccc(N5[B]N(C)c6ccccc65)n4)c4ccccc4-c4ccccc43)n2)c2ccccc21
InChIInChI=1S/C37H28B2N6/c1-42-29-17-7-9-19-31(29)44(38-42)35-23-11-21-33(40-35)37(27-15-5-3-13-25(27)26-14-4-6-16-28(26)37)34-22-12-24-36(41-34)45-32-20-10-8-18-30(32)43(2)39-45/h3-24H,1-2H3
InChIKeyVJZVJLSKSVFFJL-UHFFFAOYSA-N
XLogP7.08
TPSA38.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.30
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 58036621?
The IUPAC name of CID 58036621 (CID 58036621) is not available.
What is the SMILES notation for CID 58036621?
The canonical SMILES for CID 58036621 is CN1[B]N(c2cccc(C3(c4cccc(N5[B]N(C)c6ccccc65)n4)c4ccccc4-c4ccccc43)n2)c2ccccc21.
What is the InChIKey of CID 58036621?
The InChIKey is VJZVJLSKSVFFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28B2N6/c1-42-29-17-7-9-19-31(29)44(38-42)35-23-11-21-33(40-35)37(27-15-5-3-13-25(27)26-14-4-6-16-28(26)37)34-22-12-24-36(41-34)45-32-20-10-8-18-30(32)43(2)39-45/h3-24H,1-2H3.
What are the key properties of CID 58036621?
CID 58036621 has a molecular weight of 578.30 g/mol, XLogP of 7.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58036621 is sourced from PubChem (CID 58036621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).