CID 58036202

C36H24BN4 — CID 58036202

IUPAC—
SMILES[B]1N(c2ccc(-c3cccc4ccccc34)cn2)c2ccccc2N1c1ccc(-c2cccc3ccccc23)cn1
InChIInChI=1S/C36H24BN4/c1-3-13-29-25(9-1)11-7-15-31(29)27-19-21-35(38-23-27)40-33-17-5-6-18-34(33)41(37-40)36-22-20-28(24-39-36)32-16-8-12-26-10-2-4-14-30(26)32/h1-24H
InChIKeyNZRVJCBHKXTYAZ-UHFFFAOYSA-N
MW523.43 g/mol
LogP8.94
Rot. Bonds4

About CID 58036202

CID 58036202 (PubChem CID 58036202) has the molecular formula C36H24BN4 and a molecular weight of 523.43 g/mol.

Molecular Properties

Compound NameCID 58036202
PubChem CID58036202
Molecular FormulaC36H24BN4
Molecular Weight523.43 g/mol
Exact Mass523.21
IUPAC Name—
SMILES[B]1N(c2ccc(-c3cccc4ccccc34)cn2)c2ccccc2N1c1ccc(-c2cccc3ccccc23)cn1
InChIInChI=1S/C36H24BN4/c1-3-13-29-25(9-1)11-7-15-31(29)27-19-21-35(38-23-27)40-33-17-5-6-18-34(33)41(37-40)36-22-20-28(24-39-36)32-16-8-12-26-10-2-4-14-30(26)32/h1-24H
InChIKeyNZRVJCBHKXTYAZ-UHFFFAOYSA-N
XLogP8.94
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.43
LogP ≤ 58.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 58036202?
The IUPAC name of CID 58036202 (CID 58036202) is not available.
What is the SMILES notation for CID 58036202?
The canonical SMILES for CID 58036202 is [B]1N(c2ccc(-c3cccc4ccccc34)cn2)c2ccccc2N1c1ccc(-c2cccc3ccccc23)cn1.
What is the InChIKey of CID 58036202?
The InChIKey is NZRVJCBHKXTYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24BN4/c1-3-13-29-25(9-1)11-7-15-31(29)27-19-21-35(38-23-27)40-33-17-5-6-18-34(33)41(37-40)36-22-20-28(24-39-36)32-16-8-12-26-10-2-4-14-30(26)32/h1-24H.
What are the key properties of CID 58036202?
CID 58036202 has a molecular weight of 523.43 g/mol, XLogP of 8.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58036202 is sourced from PubChem (CID 58036202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).