N,N-dimethyl-1-[2-(4,4,5,5-tetraphenyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine

C35H32BNO2 — CID 102437044

IUPACN,N-dimethyl-1-[2-(4,4,5,5-tetraphenyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
SMILESCN(C)Cc1ccccc1B1OC(c2ccccc2)(c2ccccc2)C(c2ccccc2)(c2ccccc2)O1
InChIInChI=1S/C35H32BNO2/c1-37(2)27-28-17-15-16-26-33(28)36-38-34(29-18-7-3-8-19-29,30-20-9-4-10-21-30)35(39-36,31-22-11-5-12-23-31)32-24-13-6-14-25-32/h3-26H,27H2,1-2H3
InChIKeyXZLYNLBWOLQBGX-UHFFFAOYSA-N
MW509.46 g/mol
LogP6.38
Rot. Bonds7

About N,N-dimethyl-1-[2-(4,4,5,5-tetraphenyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine

N,N-dimethyl-1-[2-(4,4,5,5-tetraphenyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine (PubChem CID 102437044) has the molecular formula C35H32BNO2 and a molecular weight of 509.46 g/mol. Its IUPAC name is N,N-dimethyl-1-[2-(4,4,5,5-tetraphenyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine.

Molecular Properties

Compound NameN,N-dimethyl-1-[2-(4,4,5,5-tetraphenyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
PubChem CID102437044
Molecular FormulaC35H32BNO2
Molecular Weight509.46 g/mol
Exact Mass509.25
IUPAC NameN,N-dimethyl-1-[2-(4,4,5,5-tetraphenyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
SMILESCN(C)Cc1ccccc1B1OC(c2ccccc2)(c2ccccc2)C(c2ccccc2)(c2ccccc2)O1
InChIInChI=1S/C35H32BNO2/c1-37(2)27-28-17-15-16-26-33(28)36-38-34(29-18-7-3-8-19-29,30-20-9-4-10-21-30)35(39-36,31-22-11-5-12-23-31)32-24-13-6-14-25-32/h3-26H,27H2,1-2H3
InChIKeyXZLYNLBWOLQBGX-UHFFFAOYSA-N
XLogP6.38
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.46
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[2-(4,4,5,5-tetraphenyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine?
The IUPAC name of N,N-dimethyl-1-[2-(4,4,5,5-tetraphenyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine (CID 102437044) is N,N-dimethyl-1-[2-(4,4,5,5-tetraphenyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine.
What is the SMILES notation for N,N-dimethyl-1-[2-(4,4,5,5-tetraphenyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine?
The canonical SMILES for N,N-dimethyl-1-[2-(4,4,5,5-tetraphenyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine is CN(C)Cc1ccccc1B1OC(c2ccccc2)(c2ccccc2)C(c2ccccc2)(c2ccccc2)O1.
What is the InChIKey of N,N-dimethyl-1-[2-(4,4,5,5-tetraphenyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine?
The InChIKey is XZLYNLBWOLQBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32BNO2/c1-37(2)27-28-17-15-16-26-33(28)36-38-34(29-18-7-3-8-19-29,30-20-9-4-10-21-30)35(39-36,31-22-11-5-12-23-31)32-24-13-6-14-25-32/h3-26H,27H2,1-2H3.
What are the key properties of N,N-dimethyl-1-[2-(4,4,5,5-tetraphenyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine?
N,N-dimethyl-1-[2-(4,4,5,5-tetraphenyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine has a molecular weight of 509.46 g/mol, XLogP of 6.38, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[2-(4,4,5,5-tetraphenyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine is sourced from PubChem (CID 102437044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).