CID 142296777

C30H19BN2O4 — CID 142296777

IUPAC—
SMILES[B]c1cc(OC(=O)c2ccc(-c3ccccn3)cc2)cc(OC(=O)c2ccc(-c3ccccn3)cc2)c1
InChIInChI=1S/C30H19BN2O4/c31-24-17-25(36-29(34)22-11-7-20(8-12-22)27-5-1-3-15-32-27)19-26(18-24)37-30(35)23-13-9-21(10-14-23)28-6-2-4-16-33-28/h1-19H
InChIKeyYPTBYIYCHXRSHC-UHFFFAOYSA-N
MW482.30 g/mol
LogP5.04
Rot. Bonds6

About CID 142296777

CID 142296777 (PubChem CID 142296777) has the molecular formula C30H19BN2O4 and a molecular weight of 482.30 g/mol.

Molecular Properties

Compound NameCID 142296777
PubChem CID142296777
Molecular FormulaC30H19BN2O4
Molecular Weight482.30 g/mol
Exact Mass482.14
IUPAC Name—
SMILES[B]c1cc(OC(=O)c2ccc(-c3ccccn3)cc2)cc(OC(=O)c2ccc(-c3ccccn3)cc2)c1
InChIInChI=1S/C30H19BN2O4/c31-24-17-25(36-29(34)22-11-7-20(8-12-22)27-5-1-3-15-32-27)19-26(18-24)37-30(35)23-13-9-21(10-14-23)28-6-2-4-16-33-28/h1-19H
InChIKeyYPTBYIYCHXRSHC-UHFFFAOYSA-N
XLogP5.04
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.30
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze CID 142296777 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-pyridin-2-yl-4-pyridinyl) 4-phenylbenzoate
CID 123135219
CID 88530161
CID 88530161
(4-pyridin-2-ylphenyl) 2-hydroxyacetate
CID 117051700
N-methyl-4-pyridin-2-ylbenzamide
CID 110464841
(3-benzoyloxy-2-pyridin-2-ylphenyl) benzoate
CID 46187631
N-propan-2-yl-4-pyridin-2-ylbenzamide
CID 59672619
hexyl 4-pyridin-2-ylbenzoate
CID 132598707
(2,4-diphenyl-6-pyridin-2-ylphenyl) benzoate
CID 102481902
(4-pyridin-2-ylphenyl) 2-hydroxypropanoate
CID 117051698
(2-pyridin-2-yl-1,3-benzoxazol-6-yl) 4-phenylmethoxybenzoate
CID 110494815
ethyl 4-(2,6-dipyridin-2-yl-4-pyridinyl)benzoate
CID 102197724
N-naphthalen-2-yl-4-pyridin-2-ylbenzamide
CID 59673032

Frequently Asked Questions

What is the IUPAC name of CID 142296777?
The IUPAC name of CID 142296777 (CID 142296777) is not available.
What is the SMILES notation for CID 142296777?
The canonical SMILES for CID 142296777 is [B]c1cc(OC(=O)c2ccc(-c3ccccn3)cc2)cc(OC(=O)c2ccc(-c3ccccn3)cc2)c1.
What is the InChIKey of CID 142296777?
The InChIKey is YPTBYIYCHXRSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19BN2O4/c31-24-17-25(36-29(34)22-11-7-20(8-12-22)27-5-1-3-15-32-27)19-26(18-24)37-30(35)23-13-9-21(10-14-23)28-6-2-4-16-33-28/h1-19H.
What are the key properties of CID 142296777?
CID 142296777 has a molecular weight of 482.30 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 142296777 is sourced from PubChem (CID 142296777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).