2-[3-(1,3,4,5,7,8-hexadeuterio-6-naphthalen-1-ylnaphthalen-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C32H29BO2 — CID 169040044

IUPAC2-[3-(1,3,4,5,7,8-hexadeuterio-6-naphthalen-1-ylnaphthalen-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILES[2H]c1c(-c2cccc3ccccc23)c([2H])c2c([2H])c([2H])c(-c3cccc(B4OC(C)(C)C(C)(C)O4)c3)c([2H])c2c1[2H]
InChIInChI=1S/C32H29BO2/c1-31(2)32(3,4)35-33(34-31)28-12-7-11-23(21-28)24-15-16-26-20-27(18-17-25(26)19-24)30-14-8-10-22-9-5-6-13-29(22)30/h5-21H,1-4H3/i15D,16D,17D,18D,19D,20D
InChIKeyGFIUTWWNYIHXDF-QOIINJSFSA-N
MW462.43 g/mol
LogP7.63
Rot. Bonds3

About 2-[3-(1,3,4,5,7,8-hexadeuterio-6-naphthalen-1-ylnaphthalen-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[3-(1,3,4,5,7,8-hexadeuterio-6-naphthalen-1-ylnaphthalen-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 169040044) has the molecular formula C32H29BO2 and a molecular weight of 462.43 g/mol. Its IUPAC name is 2-[3-(1,3,4,5,7,8-hexadeuterio-6-naphthalen-1-ylnaphthalen-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[3-(1,3,4,5,7,8-hexadeuterio-6-naphthalen-1-ylnaphthalen-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID169040044
Molecular FormulaC32H29BO2
Molecular Weight462.43 g/mol
Exact Mass462.26
IUPAC Name2-[3-(1,3,4,5,7,8-hexadeuterio-6-naphthalen-1-ylnaphthalen-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILES[2H]c1c(-c2cccc3ccccc23)c([2H])c2c([2H])c([2H])c(-c3cccc(B4OC(C)(C)C(C)(C)O4)c3)c([2H])c2c1[2H]
InChIInChI=1S/C32H29BO2/c1-31(2)32(3,4)35-33(34-31)28-12-7-11-23(21-28)24-15-16-26-20-27(18-17-25(26)19-24)30-14-8-10-22-9-5-6-13-29(22)30/h5-21H,1-4H3/i15D,16D,17D,18D,19D,20D
InChIKeyGFIUTWWNYIHXDF-QOIINJSFSA-N
XLogP7.63
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.43
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-[3-(1,3,4,5,7,8-hexadeuterio-6-naphthalen-1-ylnaphthalen-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[3-(1,3,4,5,7,8-hexadeuterio-6-naphthalen-1-ylnaphthalen-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 169040044) is 2-[3-(1,3,4,5,7,8-hexadeuterio-6-naphthalen-1-ylnaphthalen-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[3-(1,3,4,5,7,8-hexadeuterio-6-naphthalen-1-ylnaphthalen-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[3-(1,3,4,5,7,8-hexadeuterio-6-naphthalen-1-ylnaphthalen-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is [2H]c1c(-c2cccc3ccccc23)c([2H])c2c([2H])c([2H])c(-c3cccc(B4OC(C)(C)C(C)(C)O4)c3)c([2H])c2c1[2H].
What is the InChIKey of 2-[3-(1,3,4,5,7,8-hexadeuterio-6-naphthalen-1-ylnaphthalen-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is GFIUTWWNYIHXDF-QOIINJSFSA-N. The full InChI is InChI=1S/C32H29BO2/c1-31(2)32(3,4)35-33(34-31)28-12-7-11-23(21-28)24-15-16-26-20-27(18-17-25(26)19-24)30-14-8-10-22-9-5-6-13-29(22)30/h5-21H,1-4H3/i15D,16D,17D,18D,19D,20D.
What are the key properties of 2-[3-(1,3,4,5,7,8-hexadeuterio-6-naphthalen-1-ylnaphthalen-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[3-(1,3,4,5,7,8-hexadeuterio-6-naphthalen-1-ylnaphthalen-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 462.43 g/mol, XLogP of 7.63, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3,4,5,7,8-hexadeuterio-6-naphthalen-1-ylnaphthalen-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 169040044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).