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

C75H72B3N3O6 — CID 153295103

IUPAC5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]-2,4,6-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-2-phenylpyridine
SMILESCC1(C)OB(c2c(-c3ccccc3-c3ccc(-c4ccccc4)nc3)c(B3OC(C)(C)C(C)(C)O3)c(-c3ccccc3-c3ccc(-c4ccccc4)nc3)c(B3OC(C)(C)C(C)(C)O3)c2-c2ccccc2-c2ccc(-c3ccccc3)nc2)OC1(C)C
InChIInChI=1S/C75H72B3N3O6/c1-70(2)71(3,4)83-76(82-70)67-64(58-37-25-22-34-55(58)52-40-43-61(79-46-52)49-28-16-13-17-29-49)68(77-84-72(5,6)73(7,8)85-77)66(60-39-27-24-36-57(60)54-42-45-63(81-48-54)51-32-20-15-21-33-51)69(78-86-74(9,10)75(11,12)87-78)65(67)59-38-26-23-35-56(59)53-41-44-62(80-47-53)50-30-18-14-19-31-50/h13-48H,1-12H3
InChIKeyQAGWCZCLUXDIKQ-UHFFFAOYSA-N
MW1143.85 g/mol
LogP15.77
Rot. Bonds12

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

5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]-2,4,6-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-2-phenylpyridine (PubChem CID 153295103) has the molecular formula C75H72B3N3O6 and a molecular weight of 1143.85 g/mol. Its IUPAC name is 5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]-2,4,6-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-2-phenylpyridine.

Molecular Properties

Compound Name5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]-2,4,6-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-2-phenylpyridine
PubChem CID153295103
Molecular FormulaC75H72B3N3O6
Molecular Weight1143.85 g/mol
Exact Mass1143.57
IUPAC Name5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]-2,4,6-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-2-phenylpyridine
SMILESCC1(C)OB(c2c(-c3ccccc3-c3ccc(-c4ccccc4)nc3)c(B3OC(C)(C)C(C)(C)O3)c(-c3ccccc3-c3ccc(-c4ccccc4)nc3)c(B3OC(C)(C)C(C)(C)O3)c2-c2ccccc2-c2ccc(-c3ccccc3)nc2)OC1(C)C
InChIInChI=1S/C75H72B3N3O6/c1-70(2)71(3,4)83-76(82-70)67-64(58-37-25-22-34-55(58)52-40-43-61(79-46-52)49-28-16-13-17-29-49)68(77-84-72(5,6)73(7,8)85-77)66(60-39-27-24-36-57(60)54-42-45-63(81-48-54)51-32-20-15-21-33-51)69(78-86-74(9,10)75(11,12)87-78)65(67)59-38-26-23-35-56(59)53-41-44-62(80-47-53)50-30-18-14-19-31-50/h13-48H,1-12H3
InChIKeyQAGWCZCLUXDIKQ-UHFFFAOYSA-N
XLogP15.77
TPSA94.05 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001143.85
LogP ≤ 515.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]-2,4,6-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-2-phenylpyridine?
The IUPAC name of 5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]-2,4,6-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-2-phenylpyridine (CID 153295103) is 5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]-2,4,6-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-2-phenylpyridine.
What is the SMILES notation for 5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]-2,4,6-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-2-phenylpyridine?
The canonical SMILES for 5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]-2,4,6-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-2-phenylpyridine is CC1(C)OB(c2c(-c3ccccc3-c3ccc(-c4ccccc4)nc3)c(B3OC(C)(C)C(C)(C)O3)c(-c3ccccc3-c3ccc(-c4ccccc4)nc3)c(B3OC(C)(C)C(C)(C)O3)c2-c2ccccc2-c2ccc(-c3ccccc3)nc2)OC1(C)C.
What is the InChIKey of 5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]-2,4,6-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-2-phenylpyridine?
The InChIKey is QAGWCZCLUXDIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H72B3N3O6/c1-70(2)71(3,4)83-76(82-70)67-64(58-37-25-22-34-55(58)52-40-43-61(79-46-52)49-28-16-13-17-29-49)68(77-84-72(5,6)73(7,8)85-77)66(60-39-27-24-36-57(60)54-42-45-63(81-48-54)51-32-20-15-21-33-51)69(78-86-74(9,10)75(11,12)87-78)65(67)59-38-26-23-35-56(59)53-41-44-62(80-47-53)50-30-18-14-19-31-50/h13-48H,1-12H3.
What are the key properties of 5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]-2,4,6-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-2-phenylpyridine?
5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]-2,4,6-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-2-phenylpyridine has a molecular weight of 1143.85 g/mol, XLogP of 15.77, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]-2,4,6-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-2-phenylpyridine is sourced from PubChem (CID 153295103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).