2,4-dinaphthalen-1-yl-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine

C40H33BN4O2 — CID 140838407

IUPAC2,4-dinaphthalen-1-yl-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine
SMILESCC1(C)OB(c2ccc(-c3ccc(-c4nc(-c5cccc6ccccc56)nc(-c5cccc6ccccc56)n4)cn3)cc2)OC1(C)C
InChIInChI=1S/C40H33BN4O2/c1-39(2)40(3,4)47-41(46-39)30-22-19-28(20-23-30)35-24-21-29(25-42-35)36-43-37(33-17-9-13-26-11-5-7-15-31(26)33)45-38(44-36)34-18-10-14-27-12-6-8-16-32(27)34/h5-25H,1-4H3
InChIKeyBBQLYQRGAOKHHJ-UHFFFAOYSA-N
MW612.54 g/mol
LogP8.54
Rot. Bonds5

About 2,4-dinaphthalen-1-yl-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine

2,4-dinaphthalen-1-yl-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine (PubChem CID 140838407) has the molecular formula C40H33BN4O2 and a molecular weight of 612.54 g/mol. Its IUPAC name is 2,4-dinaphthalen-1-yl-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine.

Molecular Properties

Compound Name2,4-dinaphthalen-1-yl-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine
PubChem CID140838407
Molecular FormulaC40H33BN4O2
Molecular Weight612.54 g/mol
Exact Mass612.27
IUPAC Name2,4-dinaphthalen-1-yl-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine
SMILESCC1(C)OB(c2ccc(-c3ccc(-c4nc(-c5cccc6ccccc56)nc(-c5cccc6ccccc56)n4)cn3)cc2)OC1(C)C
InChIInChI=1S/C40H33BN4O2/c1-39(2)40(3,4)47-41(46-39)30-22-19-28(20-23-30)35-24-21-29(25-42-35)36-43-37(33-17-9-13-26-11-5-7-15-31(26)33)45-38(44-36)34-18-10-14-27-12-6-8-16-32(27)34/h5-25H,1-4H3
InChIKeyBBQLYQRGAOKHHJ-UHFFFAOYSA-N
XLogP8.54
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.54
LogP ≤ 58.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2,4-dinaphthalen-1-yl-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine?
The IUPAC name of 2,4-dinaphthalen-1-yl-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine (CID 140838407) is 2,4-dinaphthalen-1-yl-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine.
What is the SMILES notation for 2,4-dinaphthalen-1-yl-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine?
The canonical SMILES for 2,4-dinaphthalen-1-yl-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine is CC1(C)OB(c2ccc(-c3ccc(-c4nc(-c5cccc6ccccc56)nc(-c5cccc6ccccc56)n4)cn3)cc2)OC1(C)C.
What is the InChIKey of 2,4-dinaphthalen-1-yl-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine?
The InChIKey is BBQLYQRGAOKHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H33BN4O2/c1-39(2)40(3,4)47-41(46-39)30-22-19-28(20-23-30)35-24-21-29(25-42-35)36-43-37(33-17-9-13-26-11-5-7-15-31(26)33)45-38(44-36)34-18-10-14-27-12-6-8-16-32(27)34/h5-25H,1-4H3.
What are the key properties of 2,4-dinaphthalen-1-yl-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine?
2,4-dinaphthalen-1-yl-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine has a molecular weight of 612.54 g/mol, XLogP of 8.54, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dinaphthalen-1-yl-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine is sourced from PubChem (CID 140838407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).