CID 177209576

C24H2B13NO — CID 177209576

IUPAC—
SMILES[B]c1c([B])c([B])c2c([nH]c3c([B])c([B])c(-c4cc([B])c5oc6c([B])c([B])c([B])c([B])c6c5c4[B])c([B])c32)c1[B]
InChIInChI=1S/C24H2B13NO/c25-3-1-2(9(26)7-8-13(30)15(32)17(34)20(37)24(8)39-23(3)7)4-10(27)5-6-12(29)14(31)16(33)19(36)22(6)38-21(5)18(35)11(4)28/h1,38H
InChIKeyXROZBPIUAZECHO-UHFFFAOYSA-N
MW460.84 g/mol
LogP-8.79
Rot. Bonds1

About CID 177209576

CID 177209576 (PubChem CID 177209576) has the molecular formula C24H2B13NO and a molecular weight of 460.84 g/mol.

Molecular Properties

Compound NameCID 177209576
PubChem CID177209576
Molecular FormulaC24H2B13NO
Molecular Weight460.84 g/mol
Exact Mass463.13
IUPAC Name—
SMILES[B]c1c([B])c([B])c2c([nH]c3c([B])c([B])c(-c4cc([B])c5oc6c([B])c([B])c([B])c([B])c6c5c4[B])c([B])c32)c1[B]
InChIInChI=1S/C24H2B13NO/c25-3-1-2(9(26)7-8-13(30)15(32)17(34)20(37)24(8)39-23(3)7)4-10(27)5-6-12(29)14(31)16(33)19(36)22(6)38-21(5)18(35)11(4)28/h1,38H
InChIKeyXROZBPIUAZECHO-UHFFFAOYSA-N
XLogP-8.79
TPSA28.93 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.84
LogP ≤ 5-8.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 177209576?
The IUPAC name of CID 177209576 (CID 177209576) is not available.
What is the SMILES notation for CID 177209576?
The canonical SMILES for CID 177209576 is [B]c1c([B])c([B])c2c([nH]c3c([B])c([B])c(-c4cc([B])c5oc6c([B])c([B])c([B])c([B])c6c5c4[B])c([B])c32)c1[B].
What is the InChIKey of CID 177209576?
The InChIKey is XROZBPIUAZECHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H2B13NO/c25-3-1-2(9(26)7-8-13(30)15(32)17(34)20(37)24(8)39-23(3)7)4-10(27)5-6-12(29)14(31)16(33)19(36)22(6)38-21(5)18(35)11(4)28/h1,38H.
What are the key properties of CID 177209576?
CID 177209576 has a molecular weight of 460.84 g/mol, XLogP of -8.79, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177209576 is sourced from PubChem (CID 177209576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).