CID 157286946

C34H30BN6O2 — CID 157286946

IUPAC—
SMILESC=Cc1ccc(COc2ccc(-c3nc(N)nc(N)n3)cc2)cc1.C=Cc1ccc(COc2ccc(C#N)cc2)cc1.[B]
InChIInChI=1S/C18H17N5O.C16H13NO.B/c1-2-12-3-5-13(6-4-12)11-24-15-9-7-14(8-10-15)16-21-17(19)23-18(20)22-16;1-2-13-3-5-15(6-4-13)12-18-16-9-7-14(11-17)8-10-16;/h2-10H,1,11H2,(H4,19,20,21,22,23);2-10H,1,12H2;
InChIKeyCCPNFAYIQJJUSK-UHFFFAOYSA-N
MW565.47 g/mol
LogP6.32
Rot. Bonds9

About CID 157286946

CID 157286946 (PubChem CID 157286946) has the molecular formula C34H30BN6O2 and a molecular weight of 565.47 g/mol.

Molecular Properties

Compound NameCID 157286946
PubChem CID157286946
Molecular FormulaC34H30BN6O2
Molecular Weight565.47 g/mol
Exact Mass565.25
IUPAC Name—
SMILESC=Cc1ccc(COc2ccc(-c3nc(N)nc(N)n3)cc2)cc1.C=Cc1ccc(COc2ccc(C#N)cc2)cc1.[B]
InChIInChI=1S/C18H17N5O.C16H13NO.B/c1-2-12-3-5-13(6-4-12)11-24-15-9-7-14(8-10-15)16-21-17(19)23-18(20)22-16;1-2-13-3-5-15(6-4-13)12-18-16-9-7-14(11-17)8-10-16;/h2-10H,1,11H2,(H4,19,20,21,22,23);2-10H,1,12H2;
InChIKeyCCPNFAYIQJJUSK-UHFFFAOYSA-N
XLogP6.32
TPSA132.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.47
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 157286946?
The IUPAC name of CID 157286946 (CID 157286946) is not available.
What is the SMILES notation for CID 157286946?
The canonical SMILES for CID 157286946 is C=Cc1ccc(COc2ccc(-c3nc(N)nc(N)n3)cc2)cc1.C=Cc1ccc(COc2ccc(C#N)cc2)cc1.[B].
What is the InChIKey of CID 157286946?
The InChIKey is CCPNFAYIQJJUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O.C16H13NO.B/c1-2-12-3-5-13(6-4-12)11-24-15-9-7-14(8-10-15)16-21-17(19)23-18(20)22-16;1-2-13-3-5-15(6-4-13)12-18-16-9-7-14(11-17)8-10-16;/h2-10H,1,11H2,(H4,19,20,21,22,23);2-10H,1,12H2;.
What are the key properties of CID 157286946?
CID 157286946 has a molecular weight of 565.47 g/mol, XLogP of 6.32, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157286946 is sourced from PubChem (CID 157286946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).