N-(2-phenylphenyl)-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridin-2-amine

C29H29BN2O2 — CID 140902864

IUPACN-(2-phenylphenyl)-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridin-2-amine
SMILESCC1(C)OB(c2cccc(N(c3ccccn3)c3ccccc3-c3ccccc3)c2)OC1(C)C
InChIInChI=1S/C29H29BN2O2/c1-28(2)29(3,4)34-30(33-28)23-15-12-16-24(21-23)32(27-19-10-11-20-31-27)26-18-9-8-17-25(26)22-13-6-5-7-14-22/h5-21H,1-4H3
InChIKeyCYDQCWOAVNODIY-UHFFFAOYSA-N
MW448.38 g/mol
LogP6.52
Rot. Bonds5

About N-(2-phenylphenyl)-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridin-2-amine

N-(2-phenylphenyl)-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridin-2-amine (PubChem CID 140902864) has the molecular formula C29H29BN2O2 and a molecular weight of 448.38 g/mol. Its IUPAC name is N-(2-phenylphenyl)-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridin-2-amine.

Molecular Properties

Compound NameN-(2-phenylphenyl)-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridin-2-amine
PubChem CID140902864
Molecular FormulaC29H29BN2O2
Molecular Weight448.38 g/mol
Exact Mass448.23
IUPAC NameN-(2-phenylphenyl)-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridin-2-amine
SMILESCC1(C)OB(c2cccc(N(c3ccccn3)c3ccccc3-c3ccccc3)c2)OC1(C)C
InChIInChI=1S/C29H29BN2O2/c1-28(2)29(3,4)34-30(33-28)23-15-12-16-24(21-23)32(27-19-10-11-20-31-27)26-18-9-8-17-25(26)22-13-6-5-7-14-22/h5-21H,1-4H3
InChIKeyCYDQCWOAVNODIY-UHFFFAOYSA-N
XLogP6.52
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.38
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(2-phenylphenyl)-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridin-2-amine?
The IUPAC name of N-(2-phenylphenyl)-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridin-2-amine (CID 140902864) is N-(2-phenylphenyl)-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridin-2-amine.
What is the SMILES notation for N-(2-phenylphenyl)-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridin-2-amine?
The canonical SMILES for N-(2-phenylphenyl)-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridin-2-amine is CC1(C)OB(c2cccc(N(c3ccccn3)c3ccccc3-c3ccccc3)c2)OC1(C)C.
What is the InChIKey of N-(2-phenylphenyl)-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridin-2-amine?
The InChIKey is CYDQCWOAVNODIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29BN2O2/c1-28(2)29(3,4)34-30(33-28)23-15-12-16-24(21-23)32(27-19-10-11-20-31-27)26-18-9-8-17-25(26)22-13-6-5-7-14-22/h5-21H,1-4H3.
What are the key properties of N-(2-phenylphenyl)-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridin-2-amine?
N-(2-phenylphenyl)-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridin-2-amine has a molecular weight of 448.38 g/mol, XLogP of 6.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylphenyl)-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridin-2-amine is sourced from PubChem (CID 140902864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).