CID 136600224

C31H19BN4O3 — CID 136600224

IUPAC—
SMILES[B]c1ccc2[nH]cc(-c3nc4c5ccccc5c5ccc(NC(=O)c6ccccc6C(=O)O)cc5c4[nH]3)c2c1
InChIInChI=1S/C31H19BN4O3/c32-16-9-12-26-23(13-16)25(15-33-26)29-35-27-20-6-2-1-5-18(20)19-11-10-17(14-24(19)28(27)36-29)34-30(37)21-7-3-4-8-22(21)31(38)39/h1-15,33H,(H,34,37)(H,35,36)(H,38,39)
InChIKeyXULKHZCMBHUAEV-UHFFFAOYSA-N
MW506.33 g/mol
LogP5.76
Rot. Bonds4

About CID 136600224

CID 136600224 (PubChem CID 136600224) has the molecular formula C31H19BN4O3 and a molecular weight of 506.33 g/mol.

Molecular Properties

Compound NameCID 136600224
PubChem CID136600224
Molecular FormulaC31H19BN4O3
Molecular Weight506.33 g/mol
Exact Mass506.16
IUPAC Name—
SMILES[B]c1ccc2[nH]cc(-c3nc4c5ccccc5c5ccc(NC(=O)c6ccccc6C(=O)O)cc5c4[nH]3)c2c1
InChIInChI=1S/C31H19BN4O3/c32-16-9-12-26-23(13-16)25(15-33-26)29-35-27-20-6-2-1-5-18(20)19-11-10-17(14-24(19)28(27)36-29)34-30(37)21-7-3-4-8-22(21)31(38)39/h1-15,33H,(H,34,37)(H,35,36)(H,38,39)
InChIKeyXULKHZCMBHUAEV-UHFFFAOYSA-N
XLogP5.76
TPSA110.87 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.33
LogP ≤ 55.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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 CID 136600224?
The IUPAC name of CID 136600224 (CID 136600224) is not available.
What is the SMILES notation for CID 136600224?
The canonical SMILES for CID 136600224 is [B]c1ccc2[nH]cc(-c3nc4c5ccccc5c5ccc(NC(=O)c6ccccc6C(=O)O)cc5c4[nH]3)c2c1.
What is the InChIKey of CID 136600224?
The InChIKey is XULKHZCMBHUAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19BN4O3/c32-16-9-12-26-23(13-16)25(15-33-26)29-35-27-20-6-2-1-5-18(20)19-11-10-17(14-24(19)28(27)36-29)34-30(37)21-7-3-4-8-22(21)31(38)39/h1-15,33H,(H,34,37)(H,35,36)(H,38,39).
What are the key properties of CID 136600224?
CID 136600224 has a molecular weight of 506.33 g/mol, XLogP of 5.76, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 136600224 is sourced from PubChem (CID 136600224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).