CID 160512264

C52H40BBrLiO4 — CID 160512264

IUPAC—
SMILESBrc1cccc2c1oc1c(-c3cccc(-c4ccccc4)c3)cccc12.O[B]Oc1cccc2c1oc1c(-c3cccc(-c4ccccc4)c3)cccc12.[CH2-]CCC.[Li+]
InChIInChI=1S/C24H16BO3.C24H15BrO.C4H9.Li/c26-25-28-22-14-6-13-21-20-12-5-11-19(23(20)27-24(21)22)18-10-4-9-17(15-18)16-7-2-1-3-8-16;25-22-14-6-13-21-20-12-5-11-19(23(20)26-24(21)22)18-10-4-9-17(15-18)16-7-2-1-3-8-16;1-3-4-2;/h1-15,26H;1-15H;1,3-4H2,2H3;/q;;-1;+1
InChIKeyZJUNEGWMHGNQQP-UHFFFAOYSA-N
MW826.55 g/mol
LogP12.13
Rot. Bonds7

About CID 160512264

CID 160512264 (PubChem CID 160512264) has the molecular formula C52H40BBrLiO4 and a molecular weight of 826.55 g/mol.

Molecular Properties

Compound NameCID 160512264
PubChem CID160512264
Molecular FormulaC52H40BBrLiO4
Molecular Weight826.55 g/mol
Exact Mass825.24
IUPAC Name—
SMILESBrc1cccc2c1oc1c(-c3cccc(-c4ccccc4)c3)cccc12.O[B]Oc1cccc2c1oc1c(-c3cccc(-c4ccccc4)c3)cccc12.[CH2-]CCC.[Li+]
InChIInChI=1S/C24H16BO3.C24H15BrO.C4H9.Li/c26-25-28-22-14-6-13-21-20-12-5-11-19(23(20)27-24(21)22)18-10-4-9-17(15-18)16-7-2-1-3-8-16;25-22-14-6-13-21-20-12-5-11-19(23(20)26-24(21)22)18-10-4-9-17(15-18)16-7-2-1-3-8-16;1-3-4-2;/h1-15,26H;1-15H;1,3-4H2,2H3;/q;;-1;+1
InChIKeyZJUNEGWMHGNQQP-UHFFFAOYSA-N
XLogP12.13
TPSA55.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.55
LogP ≤ 512.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze CID 160512264 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

CID 155609445
CID 155609445
CID 161328443
CID 161328443
CID 155609404
CID 155609404
4-phenyl-N-[4-[3-[4-(6-phenyldibenzofuran-4-yl)phenyl]phenyl]phenyl]-N-(4-phenylphenyl)aniline
CID 121296601
4-bromo-6-phenyldibenzofuran;4-phenyldibenzofuran
CID 158212345
CID 161148817
CID 161148817
N-[4-[4-[3-(6-phenyldibenzofuran-4-yl)phenyl]phenyl]phenyl]-N-(4-phenylphenyl)triphenylen-2-amine
CID 121296513
4-(4-phenylphenyl)-6-triphenylen-2-yldibenzofuran
CID 118651099
10-(3-bromo-5-phenylphenyl)naphtho[1,2-b][1]benzofuran
CID 118616537
2,4-diphenyl-6-[6-[3-(3-phenylphenyl)phenyl]dibenzofuran-4-yl]-1,3,5-triazine
CID 171414948
N,N-bis(4-naphtho[1,2-b][1]benzofuran-10-ylphenyl)-3-(3-phenylphenyl)aniline
CID 170272186
2-[3-(9,10-diphenylanthracen-2-yl)phenyl]-4,6-bis(3-phenylphenyl)dibenzofuran
CID 58262014

Frequently Asked Questions

What is the IUPAC name of CID 160512264?
The IUPAC name of CID 160512264 (CID 160512264) is not available.
What is the SMILES notation for CID 160512264?
The canonical SMILES for CID 160512264 is Brc1cccc2c1oc1c(-c3cccc(-c4ccccc4)c3)cccc12.O[B]Oc1cccc2c1oc1c(-c3cccc(-c4ccccc4)c3)cccc12.[CH2-]CCC.[Li+].
What is the InChIKey of CID 160512264?
The InChIKey is ZJUNEGWMHGNQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16BO3.C24H15BrO.C4H9.Li/c26-25-28-22-14-6-13-21-20-12-5-11-19(23(20)27-24(21)22)18-10-4-9-17(15-18)16-7-2-1-3-8-16;25-22-14-6-13-21-20-12-5-11-19(23(20)26-24(21)22)18-10-4-9-17(15-18)16-7-2-1-3-8-16;1-3-4-2;/h1-15,26H;1-15H;1,3-4H2,2H3;/q;;-1;+1.
What are the key properties of CID 160512264?
CID 160512264 has a molecular weight of 826.55 g/mol, XLogP of 12.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160512264 is sourced from PubChem (CID 160512264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).