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

C49H39BN2O2 — CID 140746656

IUPAC1-[4-(10-naphthalen-2-ylanthracen-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(-c5ccc6ccccc6c5)c5ccccc45)cc3)cc2)OC1(C)C
InChIInChI=1S/C49H39BN2O2/c1-48(2)49(3,4)54-50(53-48)37-27-23-34(24-28-37)47-51-43-19-11-12-20-44(43)52(47)38-29-25-33(26-30-38)45-39-15-7-9-17-41(39)46(42-18-10-8-16-40(42)45)36-22-21-32-13-5-6-14-35(32)31-36/h5-31H,1-4H3
InChIKeyGUNIQBVDEQQVGH-UHFFFAOYSA-N
MW698.68 g/mol
LogP11.79
Rot. Bonds5

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

1-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole (PubChem CID 140746656) has the molecular formula C49H39BN2O2 and a molecular weight of 698.68 g/mol. Its IUPAC name is 1-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole.

Molecular Properties

Compound Name1-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole
PubChem CID140746656
Molecular FormulaC49H39BN2O2
Molecular Weight698.68 g/mol
Exact Mass698.31
IUPAC Name1-[4-(10-naphthalen-2-ylanthracen-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(-c5ccc6ccccc6c5)c5ccccc45)cc3)cc2)OC1(C)C
InChIInChI=1S/C49H39BN2O2/c1-48(2)49(3,4)54-50(53-48)37-27-23-34(24-28-37)47-51-43-19-11-12-20-44(43)52(47)38-29-25-33(26-30-38)45-39-15-7-9-17-41(39)46(42-18-10-8-16-40(42)45)36-22-21-32-13-5-6-14-35(32)31-36/h5-31H,1-4H3
InChIKeyGUNIQBVDEQQVGH-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-[4-(10-naphthalen-2-ylanthracen-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-naphthalen-2-ylanthracen-9-yl)phenyl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole (CID 140746656) is 1-[4-(10-naphthalen-2-ylanthracen-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-naphthalen-2-ylanthracen-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-naphthalen-2-ylanthracen-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(-c5ccc6ccccc6c5)c5ccccc45)cc3)cc2)OC1(C)C.
What is the InChIKey of 1-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole?
The InChIKey is GUNIQBVDEQQVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H39BN2O2/c1-48(2)49(3,4)54-50(53-48)37-27-23-34(24-28-37)47-51-43-19-11-12-20-44(43)52(47)38-29-25-33(26-30-38)45-39-15-7-9-17-41(39)46(42-18-10-8-16-40(42)45)36-22-21-32-13-5-6-14-35(32)31-36/h5-31H,1-4H3.
What are the key properties of 1-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole?
1-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-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-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole is sourced from PubChem (CID 140746656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).