trihydroxy-[4-(pyren-1-ylmethylcarbamoyl)phenyl]boranuide

C24H19BNO4- — CID 132503233

IUPACtrihydroxy-[4-(pyren-1-ylmethylcarbamoyl)phenyl]boranuide
SMILESO=C(NCc1ccc2ccc3cccc4ccc1c2c34)c1ccc([B-](O)(O)O)cc1
InChIInChI=1S/C24H19BNO4/c27-24(18-8-11-20(12-9-18)25(28,29)30)26-14-19-7-6-17-5-4-15-2-1-3-16-10-13-21(19)23(17)22(15)16/h1-13,28-30H,14H2,(H,26,27)/q-1
InChIKeyPCVDMRDVMAINER-UHFFFAOYSA-N
MW396.23 g/mol
LogP2.64
Rot. Bonds4

About trihydroxy-[4-(pyren-1-ylmethylcarbamoyl)phenyl]boranuide

trihydroxy-[4-(pyren-1-ylmethylcarbamoyl)phenyl]boranuide (PubChem CID 132503233) has the molecular formula C24H19BNO4- and a molecular weight of 396.23 g/mol. Its IUPAC name is trihydroxy-[4-(pyren-1-ylmethylcarbamoyl)phenyl]boranuide.

Molecular Properties

Compound Nametrihydroxy-[4-(pyren-1-ylmethylcarbamoyl)phenyl]boranuide
PubChem CID132503233
Molecular FormulaC24H19BNO4-
Molecular Weight396.23 g/mol
Exact Mass396.14
IUPAC Nametrihydroxy-[4-(pyren-1-ylmethylcarbamoyl)phenyl]boranuide
SMILESO=C(NCc1ccc2ccc3cccc4ccc1c2c34)c1ccc([B-](O)(O)O)cc1
InChIInChI=1S/C24H19BNO4/c27-24(18-8-11-20(12-9-18)25(28,29)30)26-14-19-7-6-17-5-4-15-2-1-3-16-10-13-21(19)23(17)22(15)16/h1-13,28-30H,14H2,(H,26,27)/q-1
InChIKeyPCVDMRDVMAINER-UHFFFAOYSA-N
XLogP2.64
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.23
LogP ≤ 52.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trihydroxy-[4-(pyren-1-ylmethylcarbamoyl)phenyl]boranuide?
The IUPAC name of trihydroxy-[4-(pyren-1-ylmethylcarbamoyl)phenyl]boranuide (CID 132503233) is trihydroxy-[4-(pyren-1-ylmethylcarbamoyl)phenyl]boranuide.
What is the SMILES notation for trihydroxy-[4-(pyren-1-ylmethylcarbamoyl)phenyl]boranuide?
The canonical SMILES for trihydroxy-[4-(pyren-1-ylmethylcarbamoyl)phenyl]boranuide is O=C(NCc1ccc2ccc3cccc4ccc1c2c34)c1ccc([B-](O)(O)O)cc1.
What is the InChIKey of trihydroxy-[4-(pyren-1-ylmethylcarbamoyl)phenyl]boranuide?
The InChIKey is PCVDMRDVMAINER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BNO4/c27-24(18-8-11-20(12-9-18)25(28,29)30)26-14-19-7-6-17-5-4-15-2-1-3-16-10-13-21(19)23(17)22(15)16/h1-13,28-30H,14H2,(H,26,27)/q-1.
What are the key properties of trihydroxy-[4-(pyren-1-ylmethylcarbamoyl)phenyl]boranuide?
trihydroxy-[4-(pyren-1-ylmethylcarbamoyl)phenyl]boranuide has a molecular weight of 396.23 g/mol, XLogP of 2.64, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trihydroxy-[4-(pyren-1-ylmethylcarbamoyl)phenyl]boranuide is sourced from PubChem (CID 132503233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).