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

C50H41BN4O2 — CID 140770121

IUPAC1-phenyl-2-[4-[3-[4-(1-phenylbenzimidazol-2-yl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]benzimidazole
SMILESCC1(C)OB(c2cc(-c3ccc(-c4nc5ccccc5n4-c4ccccc4)cc3)cc(-c3ccc(-c4nc5ccccc5n4-c4ccccc4)cc3)c2)OC1(C)C
InChIInChI=1S/C50H41BN4O2/c1-49(2)50(3,4)57-51(56-49)40-32-38(34-23-27-36(28-24-34)47-52-43-19-11-13-21-45(43)54(47)41-15-7-5-8-16-41)31-39(33-40)35-25-29-37(30-26-35)48-53-44-20-12-14-22-46(44)55(48)42-17-9-6-10-18-42/h5-33H,1-4H3
InChIKeyJOJDPMDNKWVMPG-UHFFFAOYSA-N
MW740.72 g/mol
LogP11.33
Rot. Bonds7

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

1-phenyl-2-[4-[3-[4-(1-phenylbenzimidazol-2-yl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]benzimidazole (PubChem CID 140770121) has the molecular formula C50H41BN4O2 and a molecular weight of 740.72 g/mol. Its IUPAC name is 1-phenyl-2-[4-[3-[4-(1-phenylbenzimidazol-2-yl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]benzimidazole.

Molecular Properties

Compound Name1-phenyl-2-[4-[3-[4-(1-phenylbenzimidazol-2-yl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]benzimidazole
PubChem CID140770121
Molecular FormulaC50H41BN4O2
Molecular Weight740.72 g/mol
Exact Mass740.33
IUPAC Name1-phenyl-2-[4-[3-[4-(1-phenylbenzimidazol-2-yl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]benzimidazole
SMILESCC1(C)OB(c2cc(-c3ccc(-c4nc5ccccc5n4-c4ccccc4)cc3)cc(-c3ccc(-c4nc5ccccc5n4-c4ccccc4)cc3)c2)OC1(C)C
InChIInChI=1S/C50H41BN4O2/c1-49(2)50(3,4)57-51(56-49)40-32-38(34-23-27-36(28-24-34)47-52-43-19-11-13-21-45(43)54(47)41-15-7-5-8-16-41)31-39(33-40)35-25-29-37(30-26-35)48-53-44-20-12-14-22-46(44)55(48)42-17-9-6-10-18-42/h5-33H,1-4H3
InChIKeyJOJDPMDNKWVMPG-UHFFFAOYSA-N
XLogP11.33
TPSA54.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.72
LogP ≤ 511.33
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-[4-[3-[4-(1-phenylbenzimidazol-2-yl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]benzimidazole?
The IUPAC name of 1-phenyl-2-[4-[3-[4-(1-phenylbenzimidazol-2-yl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]benzimidazole (CID 140770121) is 1-phenyl-2-[4-[3-[4-(1-phenylbenzimidazol-2-yl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]benzimidazole.
What is the SMILES notation for 1-phenyl-2-[4-[3-[4-(1-phenylbenzimidazol-2-yl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]benzimidazole?
The canonical SMILES for 1-phenyl-2-[4-[3-[4-(1-phenylbenzimidazol-2-yl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]benzimidazole is CC1(C)OB(c2cc(-c3ccc(-c4nc5ccccc5n4-c4ccccc4)cc3)cc(-c3ccc(-c4nc5ccccc5n4-c4ccccc4)cc3)c2)OC1(C)C.
What is the InChIKey of 1-phenyl-2-[4-[3-[4-(1-phenylbenzimidazol-2-yl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]benzimidazole?
The InChIKey is JOJDPMDNKWVMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H41BN4O2/c1-49(2)50(3,4)57-51(56-49)40-32-38(34-23-27-36(28-24-34)47-52-43-19-11-13-21-45(43)54(47)41-15-7-5-8-16-41)31-39(33-40)35-25-29-37(30-26-35)48-53-44-20-12-14-22-46(44)55(48)42-17-9-6-10-18-42/h5-33H,1-4H3.
What are the key properties of 1-phenyl-2-[4-[3-[4-(1-phenylbenzimidazol-2-yl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]benzimidazole?
1-phenyl-2-[4-[3-[4-(1-phenylbenzimidazol-2-yl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]benzimidazole has a molecular weight of 740.72 g/mol, XLogP of 11.33, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-[4-[3-[4-(1-phenylbenzimidazol-2-yl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]benzimidazole is sourced from PubChem (CID 140770121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).