2-bromo-9,10-diphenylanthracene;bis(ditert-butyl(phenyl)phosphanium);dichloropalladium;2-[3-(9,10-diphenylanthracen-2-yl)phenyl]-9,10-diphenylanthracene;4,4,5,5-tetramethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane

C130H131B2BrCl2O4P2Pd+2 — CID 157397147

IUPAC2-bromo-9,10-diphenylanthracene;bis(ditert-butyl(phenyl)phosphanium);dichloropalladium;2-[3-(9,10-diphenylanthracen-2-yl)phenyl]-9,10-diphenylanthracene;4,4,5,5-tetramethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane
SMILESBrc1ccc2c(-c3ccccc3)c3ccccc3c(-c3ccccc3)c2c1.CC(C)(C)[PH+](c1ccccc1)C(C)(C)C.CC(C)(C)[PH+](c1ccccc1)C(C)(C)C.CC1(C)OB(c2cccc(B3OC(C)(C)C(C)(C)O3)c2)OC1(C)C.Cl[Pd]Cl.c1ccc(-c2c3ccccc3c(-c3ccccc3)c3cc(-c4cccc(-c5ccc6c(-c7ccccc7)c7ccccc7c(-c7ccccc7)c6c5)c4)ccc23)cc1
InChIInChI=1S/C58H38.C26H17Br.C18H28B2O4.2C14H23P.2ClH.Pd/c1-5-18-39(19-6-1)55-47-28-13-15-30-49(47)57(41-22-9-3-10-23-41)53-37-45(32-34-51(53)55)43-26-17-27-44(36-43)46-33-35-52-54(38-46)58(42-24-11-4-12-25-42)50-31-16-14-29-48(50)56(52)40-20-7-2-8-21-40;27-20-15-16-23-24(17-20)26(19-11-5-2-6-12-19)22-14-8-7-13-21(22)25(23)18-9-3-1-4-10-18;1-15(2)16(3,4)22-19(21-15)13-10-9-11-14(12-13)20-23-17(5,6)18(7,8)24-20;2*1-13(2,3)15(14(4,5)6)12-10-8-7-9-11-12;;;/h1-38H;1-17H;9-12H,1-8H3;2*7-11H,1-6H3;2*1H;/q;;;;;;;+2
InChIKeyKXZKBEXKTKUXTK-UHFFFAOYSA-N
MW2098.28 g/mol
LogP36.30
Rot. Bonds12

About 2-bromo-9,10-diphenylanthracene;bis(ditert-butyl(phenyl)phosphanium);dichloropalladium;2-[3-(9,10-diphenylanthracen-2-yl)phenyl]-9,10-diphenylanthracene;4,4,5,5-tetramethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane

2-bromo-9,10-diphenylanthracene;bis(ditert-butyl(phenyl)phosphanium);dichloropalladium;2-[3-(9,10-diphenylanthracen-2-yl)phenyl]-9,10-diphenylanthracene;4,4,5,5-tetramethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane (PubChem CID 157397147) has the molecular formula C130H131B2BrCl2O4P2Pd+2 and a molecular weight of 2098.28 g/mol. Its IUPAC name is 2-bromo-9,10-diphenylanthracene;bis(ditert-butyl(phenyl)phosphanium);dichloropalladium;2-[3-(9,10-diphenylanthracen-2-yl)phenyl]-9,10-diphenylanthracene;4,4,5,5-tetramethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-bromo-9,10-diphenylanthracene;bis(ditert-butyl(phenyl)phosphanium);dichloropalladium;2-[3-(9,10-diphenylanthracen-2-yl)phenyl]-9,10-diphenylanthracene;4,4,5,5-tetramethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane
PubChem CID157397147
Molecular FormulaC130H131B2BrCl2O4P2Pd+2
Molecular Weight2098.28 g/mol
Exact Mass2094.73
IUPAC Name2-bromo-9,10-diphenylanthracene;bis(ditert-butyl(phenyl)phosphanium);dichloropalladium;2-[3-(9,10-diphenylanthracen-2-yl)phenyl]-9,10-diphenylanthracene;4,4,5,5-tetramethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane
SMILESBrc1ccc2c(-c3ccccc3)c3ccccc3c(-c3ccccc3)c2c1.CC(C)(C)[PH+](c1ccccc1)C(C)(C)C.CC(C)(C)[PH+](c1ccccc1)C(C)(C)C.CC1(C)OB(c2cccc(B3OC(C)(C)C(C)(C)O3)c2)OC1(C)C.Cl[Pd]Cl.c1ccc(-c2c3ccccc3c(-c3ccccc3)c3cc(-c4cccc(-c5ccc6c(-c7ccccc7)c7ccccc7c(-c7ccccc7)c6c5)c4)ccc23)cc1
InChIInChI=1S/C58H38.C26H17Br.C18H28B2O4.2C14H23P.2ClH.Pd/c1-5-18-39(19-6-1)55-47-28-13-15-30-49(47)57(41-22-9-3-10-23-41)53-37-45(32-34-51(53)55)43-26-17-27-44(36-43)46-33-35-52-54(38-46)58(42-24-11-4-12-25-42)50-31-16-14-29-48(50)56(52)40-20-7-2-8-21-40;27-20-15-16-23-24(17-20)26(19-11-5-2-6-12-19)22-14-8-7-13-21(22)25(23)18-9-3-1-4-10-18;1-15(2)16(3,4)22-19(21-15)13-10-9-11-14(12-13)20-23-17(5,6)18(7,8)24-20;2*1-13(2,3)15(14(4,5)6)12-10-8-7-9-11-12;;;/h1-38H;1-17H;9-12H,1-8H3;2*7-11H,1-6H3;2*1H;/q;;;;;;;+2
InChIKeyKXZKBEXKTKUXTK-UHFFFAOYSA-N
XLogP36.30
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms142
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002098.28
LogP ≤ 536.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-9,10-diphenylanthracene;bis(ditert-butyl(phenyl)phosphanium);dichloropalladium;2-[3-(9,10-diphenylanthracen-2-yl)phenyl]-9,10-diphenylanthracene;4,4,5,5-tetramethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane?
The IUPAC name of 2-bromo-9,10-diphenylanthracene;bis(ditert-butyl(phenyl)phosphanium);dichloropalladium;2-[3-(9,10-diphenylanthracen-2-yl)phenyl]-9,10-diphenylanthracene;4,4,5,5-tetramethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane (CID 157397147) is 2-bromo-9,10-diphenylanthracene;bis(ditert-butyl(phenyl)phosphanium);dichloropalladium;2-[3-(9,10-diphenylanthracen-2-yl)phenyl]-9,10-diphenylanthracene;4,4,5,5-tetramethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 2-bromo-9,10-diphenylanthracene;bis(ditert-butyl(phenyl)phosphanium);dichloropalladium;2-[3-(9,10-diphenylanthracen-2-yl)phenyl]-9,10-diphenylanthracene;4,4,5,5-tetramethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane?
The canonical SMILES for 2-bromo-9,10-diphenylanthracene;bis(ditert-butyl(phenyl)phosphanium);dichloropalladium;2-[3-(9,10-diphenylanthracen-2-yl)phenyl]-9,10-diphenylanthracene;4,4,5,5-tetramethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane is Brc1ccc2c(-c3ccccc3)c3ccccc3c(-c3ccccc3)c2c1.CC(C)(C)[PH+](c1ccccc1)C(C)(C)C.CC(C)(C)[PH+](c1ccccc1)C(C)(C)C.CC1(C)OB(c2cccc(B3OC(C)(C)C(C)(C)O3)c2)OC1(C)C.Cl[Pd]Cl.c1ccc(-c2c3ccccc3c(-c3ccccc3)c3cc(-c4cccc(-c5ccc6c(-c7ccccc7)c7ccccc7c(-c7ccccc7)c6c5)c4)ccc23)cc1.
What is the InChIKey of 2-bromo-9,10-diphenylanthracene;bis(ditert-butyl(phenyl)phosphanium);dichloropalladium;2-[3-(9,10-diphenylanthracen-2-yl)phenyl]-9,10-diphenylanthracene;4,4,5,5-tetramethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane?
The InChIKey is KXZKBEXKTKUXTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H38.C26H17Br.C18H28B2O4.2C14H23P.2ClH.Pd/c1-5-18-39(19-6-1)55-47-28-13-15-30-49(47)57(41-22-9-3-10-23-41)53-37-45(32-34-51(53)55)43-26-17-27-44(36-43)46-33-35-52-54(38-46)58(42-24-11-4-12-25-42)50-31-16-14-29-48(50)56(52)40-20-7-2-8-21-40;27-20-15-16-23-24(17-20)26(19-11-5-2-6-12-19)22-14-8-7-13-21(22)25(23)18-9-3-1-4-10-18;1-15(2)16(3,4)22-19(21-15)13-10-9-11-14(12-13)20-23-17(5,6)18(7,8)24-20;2*1-13(2,3)15(14(4,5)6)12-10-8-7-9-11-12;;;/h1-38H;1-17H;9-12H,1-8H3;2*7-11H,1-6H3;2*1H;/q;;;;;;;+2.
What are the key properties of 2-bromo-9,10-diphenylanthracene;bis(ditert-butyl(phenyl)phosphanium);dichloropalladium;2-[3-(9,10-diphenylanthracen-2-yl)phenyl]-9,10-diphenylanthracene;4,4,5,5-tetramethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane?
2-bromo-9,10-diphenylanthracene;bis(ditert-butyl(phenyl)phosphanium);dichloropalladium;2-[3-(9,10-diphenylanthracen-2-yl)phenyl]-9,10-diphenylanthracene;4,4,5,5-tetramethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane has a molecular weight of 2098.28 g/mol, XLogP of 36.30, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-9,10-diphenylanthracene;bis(ditert-butyl(phenyl)phosphanium);dichloropalladium;2-[3-(9,10-diphenylanthracen-2-yl)phenyl]-9,10-diphenylanthracene;4,4,5,5-tetramethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 157397147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).