CID 157349738

C40H32BCl2N6O3 — CID 157349738

IUPAC—
SMILESC.Clc1ccc2[nH]c(-c3ccc(OCc4ccccc4)cc3)nc2n1.O=C[B]n1c(-c2ccc(OCc3ccccc3)cc2)nc2ccc(Cl)nc21
InChIInChI=1S/C20H14BClN3O2.C19H14ClN3O.CH4/c22-18-11-10-17-20(24-18)25(21-13-26)19(23-17)15-6-8-16(9-7-15)27-12-14-4-2-1-3-5-14;20-17-11-10-16-19(22-17)23-18(21-16)14-6-8-15(9-7-14)24-12-13-4-2-1-3-5-13;/h1-11,13H,12H2;1-11H,12H2,(H,21,22,23);1H4
InChIKeyAHCCKXZPGYLWDD-UHFFFAOYSA-N
MW726.45 g/mol
LogP9.48
Rot. Bonds10

About CID 157349738

CID 157349738 (PubChem CID 157349738) has the molecular formula C40H32BCl2N6O3 and a molecular weight of 726.45 g/mol.

Molecular Properties

Compound NameCID 157349738
PubChem CID157349738
Molecular FormulaC40H32BCl2N6O3
Molecular Weight726.45 g/mol
Exact Mass725.20
IUPAC Name—
SMILESC.Clc1ccc2[nH]c(-c3ccc(OCc4ccccc4)cc3)nc2n1.O=C[B]n1c(-c2ccc(OCc3ccccc3)cc2)nc2ccc(Cl)nc21
InChIInChI=1S/C20H14BClN3O2.C19H14ClN3O.CH4/c22-18-11-10-17-20(24-18)25(21-13-26)19(23-17)15-6-8-16(9-7-15)27-12-14-4-2-1-3-5-14;20-17-11-10-16-19(22-17)23-18(21-16)14-6-8-15(9-7-14)24-12-13-4-2-1-3-5-13;/h1-11,13H,12H2;1-11H,12H2,(H,21,22,23);1H4
InChIKeyAHCCKXZPGYLWDD-UHFFFAOYSA-N
XLogP9.48
TPSA107.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.45
LogP ≤ 59.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157349738?
The IUPAC name of CID 157349738 (CID 157349738) is not available.
What is the SMILES notation for CID 157349738?
The canonical SMILES for CID 157349738 is C.Clc1ccc2[nH]c(-c3ccc(OCc4ccccc4)cc3)nc2n1.O=C[B]n1c(-c2ccc(OCc3ccccc3)cc2)nc2ccc(Cl)nc21.
What is the InChIKey of CID 157349738?
The InChIKey is AHCCKXZPGYLWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BClN3O2.C19H14ClN3O.CH4/c22-18-11-10-17-20(24-18)25(21-13-26)19(23-17)15-6-8-16(9-7-15)27-12-14-4-2-1-3-5-14;20-17-11-10-16-19(22-17)23-18(21-16)14-6-8-15(9-7-14)24-12-13-4-2-1-3-5-13;/h1-11,13H,12H2;1-11H,12H2,(H,21,22,23);1H4.
What are the key properties of CID 157349738?
CID 157349738 has a molecular weight of 726.45 g/mol, XLogP of 9.48, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157349738 is sourced from PubChem (CID 157349738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).