N-[2,6-di(propan-2-yl)phenyl]-6-naphthalen-1-ylpyridin-2-amine;naphthalen-1-ylboronic acid

C37H37BN2O2 — CID 66758167

IUPACN-[2,6-di(propan-2-yl)phenyl]-6-naphthalen-1-ylpyridin-2-amine;naphthalen-1-ylboronic acid
SMILESCC(C)c1cccc(C(C)C)c1Nc1cccc(-c2cccc3ccccc23)n1.OB(O)c1cccc2ccccc12
InChIInChI=1S/C27H28N2.C10H9BO2/c1-18(2)21-13-8-14-22(19(3)4)27(21)29-26-17-9-16-25(28-26)24-15-7-11-20-10-5-6-12-23(20)24;12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h5-19H,1-4H3,(H,28,29);1-7,12-13H
InChIKeyOLMFTTOETYEGGB-UHFFFAOYSA-N
MW552.53 g/mol
LogP8.41
Rot. Bonds6

About N-[2,6-di(propan-2-yl)phenyl]-6-naphthalen-1-ylpyridin-2-amine;naphthalen-1-ylboronic acid

N-[2,6-di(propan-2-yl)phenyl]-6-naphthalen-1-ylpyridin-2-amine;naphthalen-1-ylboronic acid (PubChem CID 66758167) has the molecular formula C37H37BN2O2 and a molecular weight of 552.53 g/mol. Its IUPAC name is N-[2,6-di(propan-2-yl)phenyl]-6-naphthalen-1-ylpyridin-2-amine;naphthalen-1-ylboronic acid.

Molecular Properties

Compound NameN-[2,6-di(propan-2-yl)phenyl]-6-naphthalen-1-ylpyridin-2-amine;naphthalen-1-ylboronic acid
PubChem CID66758167
Molecular FormulaC37H37BN2O2
Molecular Weight552.53 g/mol
Exact Mass552.29
IUPAC NameN-[2,6-di(propan-2-yl)phenyl]-6-naphthalen-1-ylpyridin-2-amine;naphthalen-1-ylboronic acid
SMILESCC(C)c1cccc(C(C)C)c1Nc1cccc(-c2cccc3ccccc23)n1.OB(O)c1cccc2ccccc12
InChIInChI=1S/C27H28N2.C10H9BO2/c1-18(2)21-13-8-14-22(19(3)4)27(21)29-26-17-9-16-25(28-26)24-15-7-11-20-10-5-6-12-23(20)24;12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h5-19H,1-4H3,(H,28,29);1-7,12-13H
InChIKeyOLMFTTOETYEGGB-UHFFFAOYSA-N
XLogP8.41
TPSA65.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.53
LogP ≤ 58.41
H-Bond Donors ≤ 53
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-[2,6-di(propan-2-yl)phenyl]-6-naphthalen-1-ylpyridin-2-amine;naphthalen-1-ylboronic acid?
The IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-6-naphthalen-1-ylpyridin-2-amine;naphthalen-1-ylboronic acid (CID 66758167) is N-[2,6-di(propan-2-yl)phenyl]-6-naphthalen-1-ylpyridin-2-amine;naphthalen-1-ylboronic acid.
What is the SMILES notation for N-[2,6-di(propan-2-yl)phenyl]-6-naphthalen-1-ylpyridin-2-amine;naphthalen-1-ylboronic acid?
The canonical SMILES for N-[2,6-di(propan-2-yl)phenyl]-6-naphthalen-1-ylpyridin-2-amine;naphthalen-1-ylboronic acid is CC(C)c1cccc(C(C)C)c1Nc1cccc(-c2cccc3ccccc23)n1.OB(O)c1cccc2ccccc12.
What is the InChIKey of N-[2,6-di(propan-2-yl)phenyl]-6-naphthalen-1-ylpyridin-2-amine;naphthalen-1-ylboronic acid?
The InChIKey is OLMFTTOETYEGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2.C10H9BO2/c1-18(2)21-13-8-14-22(19(3)4)27(21)29-26-17-9-16-25(28-26)24-15-7-11-20-10-5-6-12-23(20)24;12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h5-19H,1-4H3,(H,28,29);1-7,12-13H.
What are the key properties of N-[2,6-di(propan-2-yl)phenyl]-6-naphthalen-1-ylpyridin-2-amine;naphthalen-1-ylboronic acid?
N-[2,6-di(propan-2-yl)phenyl]-6-naphthalen-1-ylpyridin-2-amine;naphthalen-1-ylboronic acid has a molecular weight of 552.53 g/mol, XLogP of 8.41, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-di(propan-2-yl)phenyl]-6-naphthalen-1-ylpyridin-2-amine;naphthalen-1-ylboronic acid is sourced from PubChem (CID 66758167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).