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

C44H37BN4O2 — CID 140838424

IUPAC2,4-bis(3-phenylphenyl)-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(-c5cccc(-c6ccccc6)c5)nc(-c5cccc(-c6ccccc6)c5)n4)cn3)cc2)OC1(C)C
InChIInChI=1S/C44H37BN4O2/c1-43(2)44(3,4)51-45(50-43)38-24-21-32(22-25-38)39-26-23-37(29-46-39)42-48-40(35-19-11-17-33(27-35)30-13-7-5-8-14-30)47-41(49-42)36-20-12-18-34(28-36)31-15-9-6-10-16-31/h5-29H,1-4H3
InChIKeyVUFAAABUVSEBIH-UHFFFAOYSA-N
MW664.62 g/mol
LogP9.57
Rot. Bonds7

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

2,4-bis(3-phenylphenyl)-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine (PubChem CID 140838424) has the molecular formula C44H37BN4O2 and a molecular weight of 664.62 g/mol. Its IUPAC name is 2,4-bis(3-phenylphenyl)-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-bis(3-phenylphenyl)-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine
PubChem CID140838424
Molecular FormulaC44H37BN4O2
Molecular Weight664.62 g/mol
Exact Mass664.30
IUPAC Name2,4-bis(3-phenylphenyl)-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(-c5cccc(-c6ccccc6)c5)nc(-c5cccc(-c6ccccc6)c5)n4)cn3)cc2)OC1(C)C
InChIInChI=1S/C44H37BN4O2/c1-43(2)44(3,4)51-45(50-43)38-24-21-32(22-25-38)39-26-23-37(29-46-39)42-48-40(35-19-11-17-33(27-35)30-13-7-5-8-14-30)47-41(49-42)36-20-12-18-34(28-36)31-15-9-6-10-16-31/h5-29H,1-4H3
InChIKeyVUFAAABUVSEBIH-UHFFFAOYSA-N
XLogP9.57
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.62
LogP ≤ 59.57
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-bis(3-phenylphenyl)-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-bis(3-phenylphenyl)-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine (CID 140838424) is 2,4-bis(3-phenylphenyl)-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-bis(3-phenylphenyl)-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-bis(3-phenylphenyl)-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(-c5cccc(-c6ccccc6)c5)nc(-c5cccc(-c6ccccc6)c5)n4)cn3)cc2)OC1(C)C.
What is the InChIKey of 2,4-bis(3-phenylphenyl)-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine?
The InChIKey is VUFAAABUVSEBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H37BN4O2/c1-43(2)44(3,4)51-45(50-43)38-24-21-32(22-25-38)39-26-23-37(29-46-39)42-48-40(35-19-11-17-33(27-35)30-13-7-5-8-14-30)47-41(49-42)36-20-12-18-34(28-36)31-15-9-6-10-16-31/h5-29H,1-4H3.
What are the key properties of 2,4-bis(3-phenylphenyl)-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine?
2,4-bis(3-phenylphenyl)-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 664.62 g/mol, XLogP of 9.57, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(3-phenylphenyl)-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 140838424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).