2-[3-[2,8-bis(9,9'-spirobi[fluorene]-2-yl)dibenzofuran-4-yl]phenyl]-1-phenylbenzimidazole

C81H48N2O — CID 58309579

IUPAC2-[3-[2,8-bis(9,9'-spirobi[fluorene]-2-yl)dibenzofuran-4-yl]phenyl]-1-phenylbenzimidazole
SMILESc1ccc(-n2c(-c3cccc(-c4cc(-c5ccc6c(c5)C5(c7ccccc7-c7ccccc75)c5ccccc5-6)cc5c4oc4ccc(-c6ccc7c(c6)C6(c8ccccc8-c8ccccc86)c6ccccc6-7)cc45)c3)nc3ccccc32)cc1
InChIInChI=1S/C81H48N2O/c1-2-21-55(22-3-1)83-76-36-17-16-35-75(76)82-79(83)53-20-18-19-52(43-53)64-45-54(51-38-41-63-61-28-9-15-34-72(61)81(74(63)48-51)69-31-12-6-25-58(69)59-26-7-13-32-70(59)81)46-66-65-44-49(39-42-77(65)84-78(64)66)50-37-40-62-60-27-8-14-33-71(60)80(73(62)47-50)67-29-10-4-23-56(67)57-24-5-11-30-68(57)80/h1-48H
InChIKeyFFGRGTDKRRIGGN-UHFFFAOYSA-N
MW1065.29 g/mol
LogP20.28
Rot. Bonds5

About 2-[3-[2,8-bis(9,9'-spirobi[fluorene]-2-yl)dibenzofuran-4-yl]phenyl]-1-phenylbenzimidazole

2-[3-[2,8-bis(9,9'-spirobi[fluorene]-2-yl)dibenzofuran-4-yl]phenyl]-1-phenylbenzimidazole (PubChem CID 58309579) has the molecular formula C81H48N2O and a molecular weight of 1065.29 g/mol. Its IUPAC name is 2-[3-[2,8-bis(9,9'-spirobi[fluorene]-2-yl)dibenzofuran-4-yl]phenyl]-1-phenylbenzimidazole.

Molecular Properties

Compound Name2-[3-[2,8-bis(9,9'-spirobi[fluorene]-2-yl)dibenzofuran-4-yl]phenyl]-1-phenylbenzimidazole
PubChem CID58309579
Molecular FormulaC81H48N2O
Molecular Weight1065.29 g/mol
Exact Mass1064.38
IUPAC Name2-[3-[2,8-bis(9,9'-spirobi[fluorene]-2-yl)dibenzofuran-4-yl]phenyl]-1-phenylbenzimidazole
SMILESc1ccc(-n2c(-c3cccc(-c4cc(-c5ccc6c(c5)C5(c7ccccc7-c7ccccc75)c5ccccc5-6)cc5c4oc4ccc(-c6ccc7c(c6)C6(c8ccccc8-c8ccccc86)c6ccccc6-7)cc45)c3)nc3ccccc32)cc1
InChIInChI=1S/C81H48N2O/c1-2-21-55(22-3-1)83-76-36-17-16-35-75(76)82-79(83)53-20-18-19-52(43-53)64-45-54(51-38-41-63-61-28-9-15-34-72(61)81(74(63)48-51)69-31-12-6-25-58(69)59-26-7-13-32-70(59)81)46-66-65-44-49(39-42-77(65)84-78(64)66)50-37-40-62-60-27-8-14-33-71(60)80(73(62)47-50)67-29-10-4-23-56(67)57-24-5-11-30-68(57)80/h1-48H
InChIKeyFFGRGTDKRRIGGN-UHFFFAOYSA-N
XLogP20.28
TPSA30.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001065.29
LogP ≤ 520.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2,8-bis(9,9'-spirobi[fluorene]-2-yl)dibenzofuran-4-yl]phenyl]-1-phenylbenzimidazole?
The IUPAC name of 2-[3-[2,8-bis(9,9'-spirobi[fluorene]-2-yl)dibenzofuran-4-yl]phenyl]-1-phenylbenzimidazole (CID 58309579) is 2-[3-[2,8-bis(9,9'-spirobi[fluorene]-2-yl)dibenzofuran-4-yl]phenyl]-1-phenylbenzimidazole.
What is the SMILES notation for 2-[3-[2,8-bis(9,9'-spirobi[fluorene]-2-yl)dibenzofuran-4-yl]phenyl]-1-phenylbenzimidazole?
The canonical SMILES for 2-[3-[2,8-bis(9,9'-spirobi[fluorene]-2-yl)dibenzofuran-4-yl]phenyl]-1-phenylbenzimidazole is c1ccc(-n2c(-c3cccc(-c4cc(-c5ccc6c(c5)C5(c7ccccc7-c7ccccc75)c5ccccc5-6)cc5c4oc4ccc(-c6ccc7c(c6)C6(c8ccccc8-c8ccccc86)c6ccccc6-7)cc45)c3)nc3ccccc32)cc1.
What is the InChIKey of 2-[3-[2,8-bis(9,9'-spirobi[fluorene]-2-yl)dibenzofuran-4-yl]phenyl]-1-phenylbenzimidazole?
The InChIKey is FFGRGTDKRRIGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H48N2O/c1-2-21-55(22-3-1)83-76-36-17-16-35-75(76)82-79(83)53-20-18-19-52(43-53)64-45-54(51-38-41-63-61-28-9-15-34-72(61)81(74(63)48-51)69-31-12-6-25-58(69)59-26-7-13-32-70(59)81)46-66-65-44-49(39-42-77(65)84-78(64)66)50-37-40-62-60-27-8-14-33-71(60)80(73(62)47-50)67-29-10-4-23-56(67)57-24-5-11-30-68(57)80/h1-48H.
What are the key properties of 2-[3-[2,8-bis(9,9'-spirobi[fluorene]-2-yl)dibenzofuran-4-yl]phenyl]-1-phenylbenzimidazole?
2-[3-[2,8-bis(9,9'-spirobi[fluorene]-2-yl)dibenzofuran-4-yl]phenyl]-1-phenylbenzimidazole has a molecular weight of 1065.29 g/mol, XLogP of 20.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2,8-bis(9,9'-spirobi[fluorene]-2-yl)dibenzofuran-4-yl]phenyl]-1-phenylbenzimidazole is sourced from PubChem (CID 58309579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).