CID 158332419

C36H27BNO2 — CID 158332419

IUPAC—
SMILESO[B]Oc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C36H27BNO2/c39-37-40-36-25-17-32(18-26-36)31-15-23-35(24-16-31)38(33-19-11-29(12-20-33)27-7-3-1-4-8-27)34-21-13-30(14-22-34)28-9-5-2-6-10-28/h1-26,39H
InChIKeyDPQAJXPDLUUHMO-UHFFFAOYSA-N
MW516.43 g/mol
LogP9.06
Rot. Bonds8

About CID 158332419

CID 158332419 (PubChem CID 158332419) has the molecular formula C36H27BNO2 and a molecular weight of 516.43 g/mol.

Molecular Properties

Compound NameCID 158332419
PubChem CID158332419
Molecular FormulaC36H27BNO2
Molecular Weight516.43 g/mol
Exact Mass516.21
IUPAC Name—
SMILESO[B]Oc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C36H27BNO2/c39-37-40-36-25-17-32(18-26-36)31-15-23-35(24-16-31)38(33-19-11-29(12-20-33)27-7-3-1-4-8-27)34-21-13-30(14-22-34)28-9-5-2-6-10-28/h1-26,39H
InChIKeyDPQAJXPDLUUHMO-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'}

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Related Compounds

CID 89461197
CID 89461197
CID 170776711
CID 170776711
1-N,1-N,4-N-tris(4-phenylphenyl)-4-N-[4-[4-[4-(4-phenylphenyl)-N-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]anilino]phenyl]phenyl]benzene-1,4-diamine
CID 89266505
4-phenyl-N-[4-(4-phenylphenyl)phenyl]-N-[4-[4-[4-[4-(4-phenylphenyl)-N-[4-[4-(4-phenylphenyl)phenyl]phenyl]anilino]phenyl]phenyl]phenyl]aniline;4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]-N-[4-[4-[4-[4-(4-phenylphenyl)-N-[4-[4-(4-phenylphenyl)phenyl]phenyl]anilino]phenyl]phenyl]phenyl]aniline
CID 159709491
4-phenyl-N-(4-phenylphenyl)-N-[4-[4-[4-[4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]anilino]phenyl]phenyl]phenyl]aniline
CID 58876469
CID 58131747
CID 58131747
CID 170776887
CID 170776887
N,4-diphenyl-N-[4-[4-(4-phenyl-N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]aniline;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]aniline;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]aniline;4-phenyl-N-[4-(4-phenylphenyl)phenyl]-N-[4-[4-(4-phenyl-N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]aniline
CID 160679121
N,N-diphenyl-4-[4-(N-[4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]aniline;N,4-diphenyl-N-[4-[4-(N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline
CID 159598544
N-phenyl-4-(4-phenylphenyl)-N-[4-[4-(N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]aniline
CID 58925038
1-N,1-N-diphenyl-4-N-[4-[4-[4-[N-[4-(N-phenylanilino)phenyl]-4-(4-phenylphenyl)anilino]phenyl]phenyl]phenyl]-4-N-(4-phenylphenyl)benzene-1,4-diamine
CID 59601029
N,4-diphenyl-N-[4-[4-(4-phenyl-N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]aniline;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]aniline;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]phenyl]aniline
CID 158445844

Frequently Asked Questions

What is the IUPAC name of CID 158332419?
The IUPAC name of CID 158332419 (CID 158332419) is not available.
What is the SMILES notation for CID 158332419?
The canonical SMILES for CID 158332419 is O[B]Oc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccccc4)cc3)cc2)cc1.
What is the InChIKey of CID 158332419?
The InChIKey is DPQAJXPDLUUHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27BNO2/c39-37-40-36-25-17-32(18-26-36)31-15-23-35(24-16-31)38(33-19-11-29(12-20-33)27-7-3-1-4-8-27)34-21-13-30(14-22-34)28-9-5-2-6-10-28/h1-26,39H.
What are the key properties of CID 158332419?
CID 158332419 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 158332419 is sourced from PubChem (CID 158332419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).