2-(1-phenylbenzimidazol-2-yl)-9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole

C37H32BN3O2 — CID 142408478

IUPAC2-(1-phenylbenzimidazol-2-yl)-9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole
SMILESCC1(C)OB(c2ccc(-n3c4ccccc4c4ccc(-c5nc6ccccc6n5-c5ccccc5)cc43)cc2)OC1(C)C
InChIInChI=1S/C37H32BN3O2/c1-36(2)37(3,4)43-38(42-36)26-19-21-28(22-20-26)40-32-16-10-8-14-29(32)30-23-18-25(24-34(30)40)35-39-31-15-9-11-17-33(31)41(35)27-12-6-5-7-13-27/h5-24H,1-4H3
InChIKeyWMZCERJJOCMKSO-UHFFFAOYSA-N
MW561.49 g/mol
LogP8.09
Rot. Bonds4

About 2-(1-phenylbenzimidazol-2-yl)-9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole

2-(1-phenylbenzimidazol-2-yl)-9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole (PubChem CID 142408478) has the molecular formula C37H32BN3O2 and a molecular weight of 561.49 g/mol. Its IUPAC name is 2-(1-phenylbenzimidazol-2-yl)-9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole.

Molecular Properties

Compound Name2-(1-phenylbenzimidazol-2-yl)-9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole
PubChem CID142408478
Molecular FormulaC37H32BN3O2
Molecular Weight561.49 g/mol
Exact Mass561.26
IUPAC Name2-(1-phenylbenzimidazol-2-yl)-9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole
SMILESCC1(C)OB(c2ccc(-n3c4ccccc4c4ccc(-c5nc6ccccc6n5-c5ccccc5)cc43)cc2)OC1(C)C
InChIInChI=1S/C37H32BN3O2/c1-36(2)37(3,4)43-38(42-36)26-19-21-28(22-20-26)40-32-16-10-8-14-29(32)30-23-18-25(24-34(30)40)35-39-31-15-9-11-17-33(31)41(35)27-12-6-5-7-13-27/h5-24H,1-4H3
InChIKeyWMZCERJJOCMKSO-UHFFFAOYSA-N
XLogP8.09
TPSA41.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.49
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-(1-phenylbenzimidazol-2-yl)-9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole?
The IUPAC name of 2-(1-phenylbenzimidazol-2-yl)-9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole (CID 142408478) is 2-(1-phenylbenzimidazol-2-yl)-9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole.
What is the SMILES notation for 2-(1-phenylbenzimidazol-2-yl)-9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole?
The canonical SMILES for 2-(1-phenylbenzimidazol-2-yl)-9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole is CC1(C)OB(c2ccc(-n3c4ccccc4c4ccc(-c5nc6ccccc6n5-c5ccccc5)cc43)cc2)OC1(C)C.
What is the InChIKey of 2-(1-phenylbenzimidazol-2-yl)-9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole?
The InChIKey is WMZCERJJOCMKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32BN3O2/c1-36(2)37(3,4)43-38(42-36)26-19-21-28(22-20-26)40-32-16-10-8-14-29(32)30-23-18-25(24-34(30)40)35-39-31-15-9-11-17-33(31)41(35)27-12-6-5-7-13-27/h5-24H,1-4H3.
What are the key properties of 2-(1-phenylbenzimidazol-2-yl)-9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole?
2-(1-phenylbenzimidazol-2-yl)-9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole has a molecular weight of 561.49 g/mol, XLogP of 8.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-phenylbenzimidazol-2-yl)-9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole is sourced from PubChem (CID 142408478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).