CID 170776887

C32H23BNO2 — CID 170776887

IUPAC—
SMILESO[B]Oc1ccc(N(c2cccc(-c3ccccc3)c2)c2ccc3ccc4ccccc4c3c2)cc1
InChIInChI=1S/C32H23BNO2/c35-33-36-30-19-17-27(18-20-30)34(28-11-6-10-26(21-28)23-7-2-1-3-8-23)29-16-15-25-14-13-24-9-4-5-12-31(24)32(25)22-29/h1-22,35H
InChIKeyLWUVCGOOZMHUEB-UHFFFAOYSA-N
MW464.35 g/mol
LogP8.04
Rot. Bonds6

About CID 170776887

CID 170776887 (PubChem CID 170776887) has the molecular formula C32H23BNO2 and a molecular weight of 464.35 g/mol.

Molecular Properties

Compound NameCID 170776887
PubChem CID170776887
Molecular FormulaC32H23BNO2
Molecular Weight464.35 g/mol
Exact Mass464.18
IUPAC Name—
SMILESO[B]Oc1ccc(N(c2cccc(-c3ccccc3)c2)c2ccc3ccc4ccccc4c3c2)cc1
InChIInChI=1S/C32H23BNO2/c35-33-36-30-19-17-27(18-20-30)34(28-11-6-10-26(21-28)23-7-2-1-3-8-23)29-16-15-25-14-13-24-9-4-5-12-31(24)32(25)22-29/h1-22,35H
InChIKeyLWUVCGOOZMHUEB-UHFFFAOYSA-N
XLogP8.04
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.35
LogP ≤ 58.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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N-(4-naphthalen-2-ylphenyl)-N-[3-(8-phenylnaphthalen-1-yl)phenyl]phenanthren-3-amine
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Frequently Asked Questions

What is the IUPAC name of CID 170776887?
The IUPAC name of CID 170776887 (CID 170776887) is not available.
What is the SMILES notation for CID 170776887?
The canonical SMILES for CID 170776887 is O[B]Oc1ccc(N(c2cccc(-c3ccccc3)c2)c2ccc3ccc4ccccc4c3c2)cc1.
What is the InChIKey of CID 170776887?
The InChIKey is LWUVCGOOZMHUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23BNO2/c35-33-36-30-19-17-27(18-20-30)34(28-11-6-10-26(21-28)23-7-2-1-3-8-23)29-16-15-25-14-13-24-9-4-5-12-31(24)32(25)22-29/h1-22,35H.
What are the key properties of CID 170776887?
CID 170776887 has a molecular weight of 464.35 g/mol, XLogP of 8.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170776887 is sourced from PubChem (CID 170776887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).