1-phenyl-2-[3-[10-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]anthracen-9-yl]phenyl]benzimidazole

C49H39BN2O2 — CID 58876205

IUPAC1-phenyl-2-[3-[10-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]anthracen-9-yl]phenyl]benzimidazole
SMILESCC1(C)OB(c2ccc3cc(-c4c5ccccc5c(-c5cccc(-c6nc7ccccc7n6-c6ccccc6)c5)c5ccccc45)ccc3c2)OC1(C)C
InChIInChI=1S/C49H39BN2O2/c1-48(2)49(3,4)54-50(53-48)37-28-27-32-29-35(26-25-33(32)31-37)46-41-21-10-8-19-39(41)45(40-20-9-11-22-42(40)46)34-15-14-16-36(30-34)47-51-43-23-12-13-24-44(43)52(47)38-17-6-5-7-18-38/h5-31H,1-4H3
InChIKeyUIXOOMHDLISENN-UHFFFAOYSA-N
MW698.68 g/mol
LogP11.79
Rot. Bonds5

About 1-phenyl-2-[3-[10-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]anthracen-9-yl]phenyl]benzimidazole

1-phenyl-2-[3-[10-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]anthracen-9-yl]phenyl]benzimidazole (PubChem CID 58876205) has the molecular formula C49H39BN2O2 and a molecular weight of 698.68 g/mol. Its IUPAC name is 1-phenyl-2-[3-[10-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]anthracen-9-yl]phenyl]benzimidazole.

Molecular Properties

Compound Name1-phenyl-2-[3-[10-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]anthracen-9-yl]phenyl]benzimidazole
PubChem CID58876205
Molecular FormulaC49H39BN2O2
Molecular Weight698.68 g/mol
Exact Mass698.31
IUPAC Name1-phenyl-2-[3-[10-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]anthracen-9-yl]phenyl]benzimidazole
SMILESCC1(C)OB(c2ccc3cc(-c4c5ccccc5c(-c5cccc(-c6nc7ccccc7n6-c6ccccc6)c5)c5ccccc45)ccc3c2)OC1(C)C
InChIInChI=1S/C49H39BN2O2/c1-48(2)49(3,4)54-50(53-48)37-28-27-32-29-35(26-25-33(32)31-37)46-41-21-10-8-19-39(41)45(40-20-9-11-22-42(40)46)34-15-14-16-36(30-34)47-51-43-23-12-13-24-44(43)52(47)38-17-6-5-7-18-38/h5-31H,1-4H3
InChIKeyUIXOOMHDLISENN-UHFFFAOYSA-N
XLogP11.79
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.68
LogP ≤ 511.79
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-[3-[10-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]anthracen-9-yl]phenyl]benzimidazole?
The IUPAC name of 1-phenyl-2-[3-[10-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]anthracen-9-yl]phenyl]benzimidazole (CID 58876205) is 1-phenyl-2-[3-[10-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]anthracen-9-yl]phenyl]benzimidazole.
What is the SMILES notation for 1-phenyl-2-[3-[10-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]anthracen-9-yl]phenyl]benzimidazole?
The canonical SMILES for 1-phenyl-2-[3-[10-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]anthracen-9-yl]phenyl]benzimidazole is CC1(C)OB(c2ccc3cc(-c4c5ccccc5c(-c5cccc(-c6nc7ccccc7n6-c6ccccc6)c5)c5ccccc45)ccc3c2)OC1(C)C.
What is the InChIKey of 1-phenyl-2-[3-[10-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]anthracen-9-yl]phenyl]benzimidazole?
The InChIKey is UIXOOMHDLISENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H39BN2O2/c1-48(2)49(3,4)54-50(53-48)37-28-27-32-29-35(26-25-33(32)31-37)46-41-21-10-8-19-39(41)45(40-20-9-11-22-42(40)46)34-15-14-16-36(30-34)47-51-43-23-12-13-24-44(43)52(47)38-17-6-5-7-18-38/h5-31H,1-4H3.
What are the key properties of 1-phenyl-2-[3-[10-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]anthracen-9-yl]phenyl]benzimidazole?
1-phenyl-2-[3-[10-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]anthracen-9-yl]phenyl]benzimidazole has a molecular weight of 698.68 g/mol, XLogP of 11.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-[3-[10-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]anthracen-9-yl]phenyl]benzimidazole is sourced from PubChem (CID 58876205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).