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

C28H28BNO2 — CID 59207621

IUPACN-phenyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-amine
SMILESCC1(C)OB(c2ccc(N(c3ccccc3)c3cccc4ccccc34)cc2)OC1(C)C
InChIInChI=1S/C28H28BNO2/c1-27(2)28(3,4)32-29(31-27)22-17-19-24(20-18-22)30(23-13-6-5-7-14-23)26-16-10-12-21-11-8-9-15-25(21)26/h5-20H,1-4H3
InChIKeyZMPPNCNUXCKHIM-UHFFFAOYSA-N
MW421.35 g/mol
LogP6.61
Rot. Bonds4

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

N-phenyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-amine (PubChem CID 59207621) has the molecular formula C28H28BNO2 and a molecular weight of 421.35 g/mol. Its IUPAC name is N-phenyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-amine.

Molecular Properties

Compound NameN-phenyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-amine
PubChem CID59207621
Molecular FormulaC28H28BNO2
Molecular Weight421.35 g/mol
Exact Mass421.22
IUPAC NameN-phenyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-amine
SMILESCC1(C)OB(c2ccc(N(c3ccccc3)c3cccc4ccccc34)cc2)OC1(C)C
InChIInChI=1S/C28H28BNO2/c1-27(2)28(3,4)32-29(31-27)22-17-19-24(20-18-22)30(23-13-6-5-7-14-23)26-16-10-12-21-11-8-9-15-25(21)26/h5-20H,1-4H3
InChIKeyZMPPNCNUXCKHIM-UHFFFAOYSA-N
XLogP6.61
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.35
LogP ≤ 56.61
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-phenyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-amine?
The IUPAC name of N-phenyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-amine (CID 59207621) is N-phenyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-amine.
What is the SMILES notation for N-phenyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-amine?
The canonical SMILES for N-phenyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-amine is CC1(C)OB(c2ccc(N(c3ccccc3)c3cccc4ccccc34)cc2)OC1(C)C.
What is the InChIKey of N-phenyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-amine?
The InChIKey is ZMPPNCNUXCKHIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28BNO2/c1-27(2)28(3,4)32-29(31-27)22-17-19-24(20-18-22)30(23-13-6-5-7-14-23)26-16-10-12-21-11-8-9-15-25(21)26/h5-20H,1-4H3.
What are the key properties of N-phenyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-amine?
N-phenyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-amine has a molecular weight of 421.35 g/mol, XLogP of 6.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-amine is sourced from PubChem (CID 59207621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).