1-phenyl-2-[3-(1-phenylbenzimidazol-2-yl)-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,9'-spirobi[fluorene]-4'-yl]phenyl]benzimidazole

C63H47BN4O2 — CID 140800964

IUPAC1-phenyl-2-[3-(1-phenylbenzimidazol-2-yl)-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,9'-spirobi[fluorene]-4'-yl]phenyl]benzimidazole
SMILESCC1(C)OB(c2cccc3c2-c2ccccc2C32c3ccccc3-c3c(-c4cc(-c5nc6ccccc6n5-c5ccccc5)cc(-c5nc6ccccc6n5-c5ccccc5)c4)cccc32)OC1(C)C
InChIInChI=1S/C63H47BN4O2/c1-61(2)62(3,4)70-64(69-61)52-32-20-31-51-58(52)47-26-12-14-29-49(47)63(51)48-28-13-11-25-46(48)57-45(27-19-30-50(57)63)40-37-41(59-65-53-33-15-17-35-55(53)67(59)43-21-7-5-8-22-43)39-42(38-40)60-66-54-34-16-18-36-56(54)68(60)44-23-9-6-10-24-44/h5-39H,1-4H3
InChIKeyXQEOAGFNNVUSBM-UHFFFAOYSA-N
MW902.91 g/mol
LogP14.01
Rot. Bonds6

About 1-phenyl-2-[3-(1-phenylbenzimidazol-2-yl)-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,9'-spirobi[fluorene]-4'-yl]phenyl]benzimidazole

1-phenyl-2-[3-(1-phenylbenzimidazol-2-yl)-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,9'-spirobi[fluorene]-4'-yl]phenyl]benzimidazole (PubChem CID 140800964) has the molecular formula C63H47BN4O2 and a molecular weight of 902.91 g/mol. Its IUPAC name is 1-phenyl-2-[3-(1-phenylbenzimidazol-2-yl)-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,9'-spirobi[fluorene]-4'-yl]phenyl]benzimidazole.

Molecular Properties

Compound Name1-phenyl-2-[3-(1-phenylbenzimidazol-2-yl)-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,9'-spirobi[fluorene]-4'-yl]phenyl]benzimidazole
PubChem CID140800964
Molecular FormulaC63H47BN4O2
Molecular Weight902.91 g/mol
Exact Mass902.38
IUPAC Name1-phenyl-2-[3-(1-phenylbenzimidazol-2-yl)-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,9'-spirobi[fluorene]-4'-yl]phenyl]benzimidazole
SMILESCC1(C)OB(c2cccc3c2-c2ccccc2C32c3ccccc3-c3c(-c4cc(-c5nc6ccccc6n5-c5ccccc5)cc(-c5nc6ccccc6n5-c5ccccc5)c4)cccc32)OC1(C)C
InChIInChI=1S/C63H47BN4O2/c1-61(2)62(3,4)70-64(69-61)52-32-20-31-51-58(52)47-26-12-14-29-49(47)63(51)48-28-13-11-25-46(48)57-45(27-19-30-50(57)63)40-37-41(59-65-53-33-15-17-35-55(53)67(59)43-21-7-5-8-22-43)39-42(38-40)60-66-54-34-16-18-36-56(54)68(60)44-23-9-6-10-24-44/h5-39H,1-4H3
InChIKeyXQEOAGFNNVUSBM-UHFFFAOYSA-N
XLogP14.01
TPSA54.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500902.91
LogP ≤ 514.01
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-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,9'-spirobi[fluorene]-4'-yl]phenyl]benzimidazole?
The IUPAC name of 1-phenyl-2-[3-(1-phenylbenzimidazol-2-yl)-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,9'-spirobi[fluorene]-4'-yl]phenyl]benzimidazole (CID 140800964) is 1-phenyl-2-[3-(1-phenylbenzimidazol-2-yl)-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,9'-spirobi[fluorene]-4'-yl]phenyl]benzimidazole.
What is the SMILES notation for 1-phenyl-2-[3-(1-phenylbenzimidazol-2-yl)-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,9'-spirobi[fluorene]-4'-yl]phenyl]benzimidazole?
The canonical SMILES for 1-phenyl-2-[3-(1-phenylbenzimidazol-2-yl)-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,9'-spirobi[fluorene]-4'-yl]phenyl]benzimidazole is CC1(C)OB(c2cccc3c2-c2ccccc2C32c3ccccc3-c3c(-c4cc(-c5nc6ccccc6n5-c5ccccc5)cc(-c5nc6ccccc6n5-c5ccccc5)c4)cccc32)OC1(C)C.
What is the InChIKey of 1-phenyl-2-[3-(1-phenylbenzimidazol-2-yl)-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,9'-spirobi[fluorene]-4'-yl]phenyl]benzimidazole?
The InChIKey is XQEOAGFNNVUSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H47BN4O2/c1-61(2)62(3,4)70-64(69-61)52-32-20-31-51-58(52)47-26-12-14-29-49(47)63(51)48-28-13-11-25-46(48)57-45(27-19-30-50(57)63)40-37-41(59-65-53-33-15-17-35-55(53)67(59)43-21-7-5-8-22-43)39-42(38-40)60-66-54-34-16-18-36-56(54)68(60)44-23-9-6-10-24-44/h5-39H,1-4H3.
What are the key properties of 1-phenyl-2-[3-(1-phenylbenzimidazol-2-yl)-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,9'-spirobi[fluorene]-4'-yl]phenyl]benzimidazole?
1-phenyl-2-[3-(1-phenylbenzimidazol-2-yl)-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,9'-spirobi[fluorene]-4'-yl]phenyl]benzimidazole has a molecular weight of 902.91 g/mol, XLogP of 14.01, 6 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-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,9'-spirobi[fluorene]-4'-yl]phenyl]benzimidazole is sourced from PubChem (CID 140800964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).