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

C46H39BN2O2 — CID 140838678

IUPAC2-phenyl-5-[2-[3-[2-(6-phenyl-3-pyridinyl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine
SMILESCC1(C)OB(c2cc(-c3ccccc3-c3ccc(-c4ccccc4)nc3)cc(-c3ccccc3-c3ccc(-c4ccccc4)nc3)c2)OC1(C)C
InChIInChI=1S/C46H39BN2O2/c1-45(2)46(3,4)51-47(50-45)38-28-36(41-21-13-11-19-39(41)34-23-25-43(48-30-34)32-15-7-5-8-16-32)27-37(29-38)42-22-14-12-20-40(42)35-24-26-44(49-31-35)33-17-9-6-10-18-33/h5-31H,1-4H3
InChIKeyJQNHHSMDQASDGY-UHFFFAOYSA-N
MW662.64 g/mol
LogP10.78
Rot. Bonds7

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

2-phenyl-5-[2-[3-[2-(6-phenyl-3-pyridinyl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine (PubChem CID 140838678) has the molecular formula C46H39BN2O2 and a molecular weight of 662.64 g/mol. Its IUPAC name is 2-phenyl-5-[2-[3-[2-(6-phenyl-3-pyridinyl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine.

Molecular Properties

Compound Name2-phenyl-5-[2-[3-[2-(6-phenyl-3-pyridinyl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine
PubChem CID140838678
Molecular FormulaC46H39BN2O2
Molecular Weight662.64 g/mol
Exact Mass662.31
IUPAC Name2-phenyl-5-[2-[3-[2-(6-phenyl-3-pyridinyl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine
SMILESCC1(C)OB(c2cc(-c3ccccc3-c3ccc(-c4ccccc4)nc3)cc(-c3ccccc3-c3ccc(-c4ccccc4)nc3)c2)OC1(C)C
InChIInChI=1S/C46H39BN2O2/c1-45(2)46(3,4)51-47(50-45)38-28-36(41-21-13-11-19-39(41)34-23-25-43(48-30-34)32-15-7-5-8-16-32)27-37(29-38)42-22-14-12-20-40(42)35-24-26-44(49-31-35)33-17-9-6-10-18-33/h5-31H,1-4H3
InChIKeyJQNHHSMDQASDGY-UHFFFAOYSA-N
XLogP10.78
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.64
LogP ≤ 510.78
H-Bond Donors ≤ 50
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 2-phenyl-5-[2-[3-[2-(6-phenyl-3-pyridinyl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine?
The IUPAC name of 2-phenyl-5-[2-[3-[2-(6-phenyl-3-pyridinyl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine (CID 140838678) is 2-phenyl-5-[2-[3-[2-(6-phenyl-3-pyridinyl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine.
What is the SMILES notation for 2-phenyl-5-[2-[3-[2-(6-phenyl-3-pyridinyl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine?
The canonical SMILES for 2-phenyl-5-[2-[3-[2-(6-phenyl-3-pyridinyl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine is CC1(C)OB(c2cc(-c3ccccc3-c3ccc(-c4ccccc4)nc3)cc(-c3ccccc3-c3ccc(-c4ccccc4)nc3)c2)OC1(C)C.
What is the InChIKey of 2-phenyl-5-[2-[3-[2-(6-phenyl-3-pyridinyl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine?
The InChIKey is JQNHHSMDQASDGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H39BN2O2/c1-45(2)46(3,4)51-47(50-45)38-28-36(41-21-13-11-19-39(41)34-23-25-43(48-30-34)32-15-7-5-8-16-32)27-37(29-38)42-22-14-12-20-40(42)35-24-26-44(49-31-35)33-17-9-6-10-18-33/h5-31H,1-4H3.
What are the key properties of 2-phenyl-5-[2-[3-[2-(6-phenyl-3-pyridinyl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine?
2-phenyl-5-[2-[3-[2-(6-phenyl-3-pyridinyl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine has a molecular weight of 662.64 g/mol, XLogP of 10.78, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-5-[2-[3-[2-(6-phenyl-3-pyridinyl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine is sourced from PubChem (CID 140838678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).