CID 159077909

C27H25B2NO3 — CID 159077909

IUPAC—
SMILES[B]c1cc(CCC(C)=O)cc([B])c1Oc1ccc2[nH]c(-c3ccc(OC)cc3)c(CC)c2c1
InChIInChI=1S/C27H25B2NO3/c1-4-21-22-15-20(33-27-23(28)13-17(14-24(27)29)6-5-16(2)31)11-12-25(22)30-26(21)18-7-9-19(32-3)10-8-18/h7-15,30H,4-6H2,1-3H3
InChIKeyPJJQCMOVGSAIDP-UHFFFAOYSA-N
MW433.13 g/mol
LogP4.31
Rot. Bonds8

About CID 159077909

CID 159077909 (PubChem CID 159077909) has the molecular formula C27H25B2NO3 and a molecular weight of 433.13 g/mol.

Molecular Properties

Compound NameCID 159077909
PubChem CID159077909
Molecular FormulaC27H25B2NO3
Molecular Weight433.13 g/mol
Exact Mass433.20
IUPAC Name—
SMILES[B]c1cc(CCC(C)=O)cc([B])c1Oc1ccc2[nH]c(-c3ccc(OC)cc3)c(CC)c2c1
InChIInChI=1S/C27H25B2NO3/c1-4-21-22-15-20(33-27-23(28)13-17(14-24(27)29)6-5-16(2)31)11-12-25(22)30-26(21)18-7-9-19(32-3)10-8-18/h7-15,30H,4-6H2,1-3H3
InChIKeyPJJQCMOVGSAIDP-UHFFFAOYSA-N
XLogP4.31
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.13
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 159077909?
The IUPAC name of CID 159077909 (CID 159077909) is not available.
What is the SMILES notation for CID 159077909?
The canonical SMILES for CID 159077909 is [B]c1cc(CCC(C)=O)cc([B])c1Oc1ccc2[nH]c(-c3ccc(OC)cc3)c(CC)c2c1.
What is the InChIKey of CID 159077909?
The InChIKey is PJJQCMOVGSAIDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25B2NO3/c1-4-21-22-15-20(33-27-23(28)13-17(14-24(27)29)6-5-16(2)31)11-12-25(22)30-26(21)18-7-9-19(32-3)10-8-18/h7-15,30H,4-6H2,1-3H3.
What are the key properties of CID 159077909?
CID 159077909 has a molecular weight of 433.13 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159077909 is sourced from PubChem (CID 159077909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).