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

C38H33BN4O2 — CID 90199535

IUPAC1-phenyl-2-[3-(1-phenylbenzimidazol-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole
SMILESCC1(C)OB(c2cc(-c3nc4ccccc4n3-c3ccccc3)cc(-c3nc4ccccc4n3-c3ccccc3)c2)OC1(C)C
InChIInChI=1S/C38H33BN4O2/c1-37(2)38(3,4)45-39(44-37)28-24-26(35-40-31-19-11-13-21-33(31)42(35)29-15-7-5-8-16-29)23-27(25-28)36-41-32-20-12-14-22-34(32)43(36)30-17-9-6-10-18-30/h5-25H,1-4H3
InChIKeyAWZSZSYOKWUTSM-UHFFFAOYSA-N
MW588.52 g/mol
LogP8.00
Rot. Bonds5

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

1-phenyl-2-[3-(1-phenylbenzimidazol-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole (PubChem CID 90199535) has the molecular formula C38H33BN4O2 and a molecular weight of 588.52 g/mol. Its IUPAC name is 1-phenyl-2-[3-(1-phenylbenzimidazol-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole.

Molecular Properties

Compound Name1-phenyl-2-[3-(1-phenylbenzimidazol-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole
PubChem CID90199535
Molecular FormulaC38H33BN4O2
Molecular Weight588.52 g/mol
Exact Mass588.27
IUPAC Name1-phenyl-2-[3-(1-phenylbenzimidazol-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole
SMILESCC1(C)OB(c2cc(-c3nc4ccccc4n3-c3ccccc3)cc(-c3nc4ccccc4n3-c3ccccc3)c2)OC1(C)C
InChIInChI=1S/C38H33BN4O2/c1-37(2)38(3,4)45-39(44-37)28-24-26(35-40-31-19-11-13-21-33(31)42(35)29-15-7-5-8-16-29)23-27(25-28)36-41-32-20-12-14-22-34(32)43(36)30-17-9-6-10-18-30/h5-25H,1-4H3
InChIKeyAWZSZSYOKWUTSM-UHFFFAOYSA-N
XLogP8.00
TPSA54.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.52
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-[3-(1-phenylbenzimidazol-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole?
The IUPAC name of 1-phenyl-2-[3-(1-phenylbenzimidazol-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole (CID 90199535) is 1-phenyl-2-[3-(1-phenylbenzimidazol-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole.
What is the SMILES notation for 1-phenyl-2-[3-(1-phenylbenzimidazol-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole?
The canonical SMILES for 1-phenyl-2-[3-(1-phenylbenzimidazol-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole is CC1(C)OB(c2cc(-c3nc4ccccc4n3-c3ccccc3)cc(-c3nc4ccccc4n3-c3ccccc3)c2)OC1(C)C.
What is the InChIKey of 1-phenyl-2-[3-(1-phenylbenzimidazol-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole?
The InChIKey is AWZSZSYOKWUTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33BN4O2/c1-37(2)38(3,4)45-39(44-37)28-24-26(35-40-31-19-11-13-21-33(31)42(35)29-15-7-5-8-16-29)23-27(25-28)36-41-32-20-12-14-22-34(32)43(36)30-17-9-6-10-18-30/h5-25H,1-4H3.
What are the key properties of 1-phenyl-2-[3-(1-phenylbenzimidazol-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole?
1-phenyl-2-[3-(1-phenylbenzimidazol-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole has a molecular weight of 588.52 g/mol, XLogP of 8.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-[3-(1-phenylbenzimidazol-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole is sourced from PubChem (CID 90199535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).