CID 170776711

C36H27BNO2 — CID 170776711

IUPAC—
SMILESO[B]Oc1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccccc3)cc2)c(-c2ccccc2)c1
InChIInChI=1S/C36H27BNO2/c39-37-40-34-24-25-36(35(26-34)31-14-8-3-9-15-31)38(32-20-16-29(17-21-32)27-10-4-1-5-11-27)33-22-18-30(19-23-33)28-12-6-2-7-13-28/h1-26,39H
InChIKeyWZIBVYLYHWYTOY-UHFFFAOYSA-N
MW516.43 g/mol
LogP9.06
Rot. Bonds8

About CID 170776711

CID 170776711 (PubChem CID 170776711) has the molecular formula C36H27BNO2 and a molecular weight of 516.43 g/mol.

Molecular Properties

Compound NameCID 170776711
PubChem CID170776711
Molecular FormulaC36H27BNO2
Molecular Weight516.43 g/mol
Exact Mass516.21
IUPAC Name—
SMILESO[B]Oc1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccccc3)cc2)c(-c2ccccc2)c1
InChIInChI=1S/C36H27BNO2/c39-37-40-34-24-25-36(35(26-34)31-14-8-3-9-15-31)38(32-20-16-29(17-21-32)27-10-4-1-5-11-27)33-22-18-30(19-23-33)28-12-6-2-7-13-28/h1-26,39H
InChIKeyWZIBVYLYHWYTOY-UHFFFAOYSA-N
XLogP9.06
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.43
LogP ≤ 59.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze CID 170776711 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 170941910
CID 170941910
CID 158332419
CID 158332419
CID 89461197
CID 89461197
2-phenyl-N,N,4-tris(4-phenylphenyl)aniline
CID 155123029
CID 58131747
CID 58131747
N,2,4-triphenyl-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline
CID 122419765
2,4-diphenyl-N-(4-phenylphenyl)-N-[4-[2-(2-phenylphenyl)phenyl]phenyl]aniline
CID 174254123
CID 67466440
CID 67466440
4-phenyl-1-N,1-N,3-N,3-N,6-pentakis(4-phenylphenyl)benzene-1,3-diamine
CID 118603870
N,N-bis(4-methylphenyl)-2,4-diphenylaniline
CID 22899750
4-(2,4-diphenylphenyl)-2-phenyl-N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 155122963
1-N,3-N,4,6-tetraphenyl-1-N,3-N-bis(4-phenylphenyl)benzene-1,3-diamine
CID 118603843

Frequently Asked Questions

What is the IUPAC name of CID 170776711?
The IUPAC name of CID 170776711 (CID 170776711) is not available.
What is the SMILES notation for CID 170776711?
The canonical SMILES for CID 170776711 is O[B]Oc1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccccc3)cc2)c(-c2ccccc2)c1.
What is the InChIKey of CID 170776711?
The InChIKey is WZIBVYLYHWYTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27BNO2/c39-37-40-34-24-25-36(35(26-34)31-14-8-3-9-15-31)38(32-20-16-29(17-21-32)27-10-4-1-5-11-27)33-22-18-30(19-23-33)28-12-6-2-7-13-28/h1-26,39H.
What are the key properties of CID 170776711?
CID 170776711 has a molecular weight of 516.43 g/mol, XLogP of 9.06, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170776711 is sourced from PubChem (CID 170776711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).