3-bromo-2,6-diphenylpyridine;2,6-diphenyl-3-[4-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]phenyl]pyridine;methane;4,4,5,5-tetramethyl-2-[4-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]phenyl]-1,3,2-dioxaborolane

C113H86BBrN2O2 — CID 158398729

IUPAC3-bromo-2,6-diphenylpyridine;2,6-diphenyl-3-[4-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]phenyl]pyridine;methane;4,4,5,5-tetramethyl-2-[4-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]phenyl]-1,3,2-dioxaborolane
SMILESBrc1ccc(-c2ccccc2)nc1-c1ccccc1.C.CC1(C)OB(c2ccc(-c3c4ccccc4c(-c4ccc(-c5ccccc5)c5ccccc45)c4ccccc34)cc2)OC1(C)C.c1ccc(-c2ccc(-c3ccc(-c4c5ccccc5c(-c5ccc(-c6ccccc6)c6ccccc56)c5ccccc45)cc3)c(-c3ccccc3)n2)cc1
InChIInChI=1S/C53H35N.C42H35BO2.C17H12BrN.CH4/c1-4-16-36(17-5-1)41-32-33-49(44-23-11-10-22-43(41)44)52-47-26-14-12-24-45(47)51(46-25-13-15-27-48(46)52)39-30-28-37(29-31-39)42-34-35-50(38-18-6-2-7-19-38)54-53(42)40-20-8-3-9-21-40;1-41(2)42(3,4)45-43(44-41)30-24-22-29(23-25-30)39-34-18-10-12-20-36(34)40(37-21-13-11-19-35(37)39)38-27-26-31(28-14-6-5-7-15-28)32-16-8-9-17-33(32)38;18-15-11-12-16(13-7-3-1-4-8-13)19-17(15)14-9-5-2-6-10-14;/h1-35H;5-27H,1-4H3;1-12H;1H4
InChIKeyGXVNOUWMYPHXPK-UHFFFAOYSA-N
MW1594.66 g/mol
LogP30.80
Rot. Bonds12

About 3-bromo-2,6-diphenylpyridine;2,6-diphenyl-3-[4-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]phenyl]pyridine;methane;4,4,5,5-tetramethyl-2-[4-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]phenyl]-1,3,2-dioxaborolane

3-bromo-2,6-diphenylpyridine;2,6-diphenyl-3-[4-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]phenyl]pyridine;methane;4,4,5,5-tetramethyl-2-[4-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]phenyl]-1,3,2-dioxaborolane (PubChem CID 158398729) has the molecular formula C113H86BBrN2O2 and a molecular weight of 1594.66 g/mol. Its IUPAC name is 3-bromo-2,6-diphenylpyridine;2,6-diphenyl-3-[4-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]phenyl]pyridine;methane;4,4,5,5-tetramethyl-2-[4-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]phenyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name3-bromo-2,6-diphenylpyridine;2,6-diphenyl-3-[4-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]phenyl]pyridine;methane;4,4,5,5-tetramethyl-2-[4-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]phenyl]-1,3,2-dioxaborolane
PubChem CID158398729
Molecular FormulaC113H86BBrN2O2
Molecular Weight1594.66 g/mol
Exact Mass1592.60
IUPAC Name3-bromo-2,6-diphenylpyridine;2,6-diphenyl-3-[4-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]phenyl]pyridine;methane;4,4,5,5-tetramethyl-2-[4-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]phenyl]-1,3,2-dioxaborolane
SMILESBrc1ccc(-c2ccccc2)nc1-c1ccccc1.C.CC1(C)OB(c2ccc(-c3c4ccccc4c(-c4ccc(-c5ccccc5)c5ccccc45)c4ccccc34)cc2)OC1(C)C.c1ccc(-c2ccc(-c3ccc(-c4c5ccccc5c(-c5ccc(-c6ccccc6)c6ccccc56)c5ccccc45)cc3)c(-c3ccccc3)n2)cc1
InChIInChI=1S/C53H35N.C42H35BO2.C17H12BrN.CH4/c1-4-16-36(17-5-1)41-32-33-49(44-23-11-10-22-43(41)44)52-47-26-14-12-24-45(47)51(46-25-13-15-27-48(46)52)39-30-28-37(29-31-39)42-34-35-50(38-18-6-2-7-19-38)54-53(42)40-20-8-3-9-21-40;1-41(2)42(3,4)45-43(44-41)30-24-22-29(23-25-30)39-34-18-10-12-20-36(34)40(37-21-13-11-19-35(37)39)38-27-26-31(28-14-6-5-7-15-28)32-16-8-9-17-33(32)38;18-15-11-12-16(13-7-3-1-4-8-13)19-17(15)14-9-5-2-6-10-14;/h1-35H;5-27H,1-4H3;1-12H;1H4
InChIKeyGXVNOUWMYPHXPK-UHFFFAOYSA-N
XLogP30.80
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms119
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001594.66
LogP ≤ 530.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 3-bromo-2,6-diphenylpyridine;2,6-diphenyl-3-[4-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]phenyl]pyridine;methane;4,4,5,5-tetramethyl-2-[4-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]phenyl]-1,3,2-dioxaborolane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2,6-diphenylpyridine;2,6-diphenyl-3-[4-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]phenyl]pyridine;methane;4,4,5,5-tetramethyl-2-[4-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]phenyl]-1,3,2-dioxaborolane?
The IUPAC name of 3-bromo-2,6-diphenylpyridine;2,6-diphenyl-3-[4-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]phenyl]pyridine;methane;4,4,5,5-tetramethyl-2-[4-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]phenyl]-1,3,2-dioxaborolane (CID 158398729) is 3-bromo-2,6-diphenylpyridine;2,6-diphenyl-3-[4-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]phenyl]pyridine;methane;4,4,5,5-tetramethyl-2-[4-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]phenyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 3-bromo-2,6-diphenylpyridine;2,6-diphenyl-3-[4-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]phenyl]pyridine;methane;4,4,5,5-tetramethyl-2-[4-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]phenyl]-1,3,2-dioxaborolane?
The canonical SMILES for 3-bromo-2,6-diphenylpyridine;2,6-diphenyl-3-[4-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]phenyl]pyridine;methane;4,4,5,5-tetramethyl-2-[4-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]phenyl]-1,3,2-dioxaborolane is Brc1ccc(-c2ccccc2)nc1-c1ccccc1.C.CC1(C)OB(c2ccc(-c3c4ccccc4c(-c4ccc(-c5ccccc5)c5ccccc45)c4ccccc34)cc2)OC1(C)C.c1ccc(-c2ccc(-c3ccc(-c4c5ccccc5c(-c5ccc(-c6ccccc6)c6ccccc56)c5ccccc45)cc3)c(-c3ccccc3)n2)cc1.
What is the InChIKey of 3-bromo-2,6-diphenylpyridine;2,6-diphenyl-3-[4-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]phenyl]pyridine;methane;4,4,5,5-tetramethyl-2-[4-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]phenyl]-1,3,2-dioxaborolane?
The InChIKey is GXVNOUWMYPHXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H35N.C42H35BO2.C17H12BrN.CH4/c1-4-16-36(17-5-1)41-32-33-49(44-23-11-10-22-43(41)44)52-47-26-14-12-24-45(47)51(46-25-13-15-27-48(46)52)39-30-28-37(29-31-39)42-34-35-50(38-18-6-2-7-19-38)54-53(42)40-20-8-3-9-21-40;1-41(2)42(3,4)45-43(44-41)30-24-22-29(23-25-30)39-34-18-10-12-20-36(34)40(37-21-13-11-19-35(37)39)38-27-26-31(28-14-6-5-7-15-28)32-16-8-9-17-33(32)38;18-15-11-12-16(13-7-3-1-4-8-13)19-17(15)14-9-5-2-6-10-14;/h1-35H;5-27H,1-4H3;1-12H;1H4.
What are the key properties of 3-bromo-2,6-diphenylpyridine;2,6-diphenyl-3-[4-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]phenyl]pyridine;methane;4,4,5,5-tetramethyl-2-[4-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]phenyl]-1,3,2-dioxaborolane?
3-bromo-2,6-diphenylpyridine;2,6-diphenyl-3-[4-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]phenyl]pyridine;methane;4,4,5,5-tetramethyl-2-[4-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]phenyl]-1,3,2-dioxaborolane has a molecular weight of 1594.66 g/mol, XLogP of 30.80, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2,6-diphenylpyridine;2,6-diphenyl-3-[4-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]phenyl]pyridine;methane;4,4,5,5-tetramethyl-2-[4-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]phenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 158398729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).