2-bromo-9,9,10,10-tetramethylanthracene;2-phenyl-4-(9,9,10,10-tetramethylanthracen-2-yl)pyridine;2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C64H66BBrN2O2 — CID 157191466

IUPAC2-bromo-9,9,10,10-tetramethylanthracene;2-phenyl-4-(9,9,10,10-tetramethylanthracen-2-yl)pyridine;2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC1(C)OB(c2ccnc(-c3ccccc3)c2)OC1(C)C.CC1(C)c2ccccc2C(C)(C)c2cc(-c3ccnc(-c4ccccc4)c3)ccc21.CC1(C)c2ccccc2C(C)(C)c2cc(Br)ccc21
InChIInChI=1S/C29H27N.C18H19Br.C17H20BNO2/c1-28(2)23-12-8-9-13-24(23)29(3,4)26-18-21(14-15-25(26)28)22-16-17-30-27(19-22)20-10-6-5-7-11-20;1-17(2)13-7-5-6-8-14(13)18(3,4)16-11-12(19)9-10-15(16)17;1-16(2)17(3,4)21-18(20-16)14-10-11-19-15(12-14)13-8-6-5-7-9-13/h5-19H,1-4H3;5-11H,1-4H3;5-12H,1-4H3
InChIKeyAPTBEEQYFHYQGB-UHFFFAOYSA-N
MW985.96 g/mol
LogP15.84
Rot. Bonds4

About 2-bromo-9,9,10,10-tetramethylanthracene;2-phenyl-4-(9,9,10,10-tetramethylanthracen-2-yl)pyridine;2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

2-bromo-9,9,10,10-tetramethylanthracene;2-phenyl-4-(9,9,10,10-tetramethylanthracen-2-yl)pyridine;2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 157191466) has the molecular formula C64H66BBrN2O2 and a molecular weight of 985.96 g/mol. Its IUPAC name is 2-bromo-9,9,10,10-tetramethylanthracene;2-phenyl-4-(9,9,10,10-tetramethylanthracen-2-yl)pyridine;2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

Compound Name2-bromo-9,9,10,10-tetramethylanthracene;2-phenyl-4-(9,9,10,10-tetramethylanthracen-2-yl)pyridine;2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
PubChem CID157191466
Molecular FormulaC64H66BBrN2O2
Molecular Weight985.96 g/mol
Exact Mass984.44
IUPAC Name2-bromo-9,9,10,10-tetramethylanthracene;2-phenyl-4-(9,9,10,10-tetramethylanthracen-2-yl)pyridine;2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC1(C)OB(c2ccnc(-c3ccccc3)c2)OC1(C)C.CC1(C)c2ccccc2C(C)(C)c2cc(-c3ccnc(-c4ccccc4)c3)ccc21.CC1(C)c2ccccc2C(C)(C)c2cc(Br)ccc21
InChIInChI=1S/C29H27N.C18H19Br.C17H20BNO2/c1-28(2)23-12-8-9-13-24(23)29(3,4)26-18-21(14-15-25(26)28)22-16-17-30-27(19-22)20-10-6-5-7-11-20;1-17(2)13-7-5-6-8-14(13)18(3,4)16-11-12(19)9-10-15(16)17;1-16(2)17(3,4)21-18(20-16)14-10-11-19-15(12-14)13-8-6-5-7-9-13/h5-19H,1-4H3;5-11H,1-4H3;5-12H,1-4H3
InChIKeyAPTBEEQYFHYQGB-UHFFFAOYSA-N
XLogP15.84
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500985.96
LogP ≤ 515.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-bromo-9,9,10,10-tetramethylanthracene;2-phenyl-4-(9,9,10,10-tetramethylanthracen-2-yl)pyridine;2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-9,9,10,10-tetramethylanthracene;2-phenyl-4-(9,9,10,10-tetramethylanthracen-2-yl)pyridine;2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The IUPAC name of 2-bromo-9,9,10,10-tetramethylanthracene;2-phenyl-4-(9,9,10,10-tetramethylanthracen-2-yl)pyridine;2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 157191466) is 2-bromo-9,9,10,10-tetramethylanthracene;2-phenyl-4-(9,9,10,10-tetramethylanthracen-2-yl)pyridine;2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.
What is the SMILES notation for 2-bromo-9,9,10,10-tetramethylanthracene;2-phenyl-4-(9,9,10,10-tetramethylanthracen-2-yl)pyridine;2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The canonical SMILES for 2-bromo-9,9,10,10-tetramethylanthracene;2-phenyl-4-(9,9,10,10-tetramethylanthracen-2-yl)pyridine;2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is CC1(C)OB(c2ccnc(-c3ccccc3)c2)OC1(C)C.CC1(C)c2ccccc2C(C)(C)c2cc(-c3ccnc(-c4ccccc4)c3)ccc21.CC1(C)c2ccccc2C(C)(C)c2cc(Br)ccc21.
What is the InChIKey of 2-bromo-9,9,10,10-tetramethylanthracene;2-phenyl-4-(9,9,10,10-tetramethylanthracen-2-yl)pyridine;2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The InChIKey is APTBEEQYFHYQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N.C18H19Br.C17H20BNO2/c1-28(2)23-12-8-9-13-24(23)29(3,4)26-18-21(14-15-25(26)28)22-16-17-30-27(19-22)20-10-6-5-7-11-20;1-17(2)13-7-5-6-8-14(13)18(3,4)16-11-12(19)9-10-15(16)17;1-16(2)17(3,4)21-18(20-16)14-10-11-19-15(12-14)13-8-6-5-7-9-13/h5-19H,1-4H3;5-11H,1-4H3;5-12H,1-4H3.
What are the key properties of 2-bromo-9,9,10,10-tetramethylanthracene;2-phenyl-4-(9,9,10,10-tetramethylanthracen-2-yl)pyridine;2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
2-bromo-9,9,10,10-tetramethylanthracene;2-phenyl-4-(9,9,10,10-tetramethylanthracen-2-yl)pyridine;2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 985.96 g/mol, XLogP of 15.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-9,9,10,10-tetramethylanthracene;2-phenyl-4-(9,9,10,10-tetramethylanthracen-2-yl)pyridine;2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 157191466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).