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

C45H37BN2O2 — CID 140746655

IUPAC1-[4-(10-phenylanthracen-9-yl)phenyl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole
SMILESCC1(C)OB(c2ccc(-c3nc4ccccc4n3-c3ccc(-c4c5ccccc5c(-c5ccccc5)c5ccccc45)cc3)cc2)OC1(C)C
InChIInChI=1S/C45H37BN2O2/c1-44(2)45(3,4)50-46(49-44)33-26-22-32(23-27-33)43-47-39-20-12-13-21-40(39)48(43)34-28-24-31(25-29-34)42-37-18-10-8-16-35(37)41(30-14-6-5-7-15-30)36-17-9-11-19-38(36)42/h5-29H,1-4H3
InChIKeyGBIMOPJDFZSVNV-UHFFFAOYSA-N
MW648.62 g/mol
LogP10.63
Rot. Bonds5

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

1-[4-(10-phenylanthracen-9-yl)phenyl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole (PubChem CID 140746655) has the molecular formula C45H37BN2O2 and a molecular weight of 648.62 g/mol. Its IUPAC name is 1-[4-(10-phenylanthracen-9-yl)phenyl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole.

Molecular Properties

Compound Name1-[4-(10-phenylanthracen-9-yl)phenyl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole
PubChem CID140746655
Molecular FormulaC45H37BN2O2
Molecular Weight648.62 g/mol
Exact Mass648.29
IUPAC Name1-[4-(10-phenylanthracen-9-yl)phenyl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole
SMILESCC1(C)OB(c2ccc(-c3nc4ccccc4n3-c3ccc(-c4c5ccccc5c(-c5ccccc5)c5ccccc45)cc3)cc2)OC1(C)C
InChIInChI=1S/C45H37BN2O2/c1-44(2)45(3,4)50-46(49-44)33-26-22-32(23-27-33)43-47-39-20-12-13-21-40(39)48(43)34-28-24-31(25-29-34)42-37-18-10-8-16-35(37)41(30-14-6-5-7-15-30)36-17-9-11-19-38(36)42/h5-29H,1-4H3
InChIKeyGBIMOPJDFZSVNV-UHFFFAOYSA-N
XLogP10.63
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.62
LogP ≤ 510.63
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-[4-(10-phenylanthracen-9-yl)phenyl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole?
The IUPAC name of 1-[4-(10-phenylanthracen-9-yl)phenyl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole (CID 140746655) is 1-[4-(10-phenylanthracen-9-yl)phenyl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole.
What is the SMILES notation for 1-[4-(10-phenylanthracen-9-yl)phenyl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole?
The canonical SMILES for 1-[4-(10-phenylanthracen-9-yl)phenyl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole is CC1(C)OB(c2ccc(-c3nc4ccccc4n3-c3ccc(-c4c5ccccc5c(-c5ccccc5)c5ccccc45)cc3)cc2)OC1(C)C.
What is the InChIKey of 1-[4-(10-phenylanthracen-9-yl)phenyl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole?
The InChIKey is GBIMOPJDFZSVNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H37BN2O2/c1-44(2)45(3,4)50-46(49-44)33-26-22-32(23-27-33)43-47-39-20-12-13-21-40(39)48(43)34-28-24-31(25-29-34)42-37-18-10-8-16-35(37)41(30-14-6-5-7-15-30)36-17-9-11-19-38(36)42/h5-29H,1-4H3.
What are the key properties of 1-[4-(10-phenylanthracen-9-yl)phenyl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole?
1-[4-(10-phenylanthracen-9-yl)phenyl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole has a molecular weight of 648.62 g/mol, XLogP of 10.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(10-phenylanthracen-9-yl)phenyl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole is sourced from PubChem (CID 140746655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).