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

C81H48N2S — CID 58309641

IUPAC2-[4-[2,8-bis(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-yl]phenyl]-1-phenylbenzimidazole
SMILESc1ccc(-n2c(-c3ccc(-c4cc(-c5ccc6c(c5)C5(c7ccccc7-c7ccccc75)c5ccccc5-6)cc5c4sc4ccc(-c6ccc7c(c6)C6(c8ccccc8-c8ccccc86)c6ccccc6-7)cc45)cc3)nc3ccccc32)cc1
InChIInChI=1S/C81H48N2S/c1-2-18-55(19-3-1)83-76-33-17-16-32-75(76)82-79(83)50-36-34-49(35-37-50)64-45-54(53-39-42-63-61-25-9-15-31-72(61)81(74(63)48-53)69-28-12-6-22-58(69)59-23-7-13-29-70(59)81)46-66-65-44-51(40-43-77(65)84-78(64)66)52-38-41-62-60-24-8-14-30-71(60)80(73(62)47-52)67-26-10-4-20-56(67)57-21-5-11-27-68(57)80/h1-48H
InChIKeySOTYKAZGTJTRFC-UHFFFAOYSA-N
MW1081.36 g/mol
LogP20.75
Rot. Bonds5

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

2-[4-[2,8-bis(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-yl]phenyl]-1-phenylbenzimidazole (PubChem CID 58309641) has the molecular formula C81H48N2S and a molecular weight of 1081.36 g/mol. Its IUPAC name is 2-[4-[2,8-bis(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-yl]phenyl]-1-phenylbenzimidazole.

Molecular Properties

Compound Name2-[4-[2,8-bis(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-yl]phenyl]-1-phenylbenzimidazole
PubChem CID58309641
Molecular FormulaC81H48N2S
Molecular Weight1081.36 g/mol
Exact Mass1080.35
IUPAC Name2-[4-[2,8-bis(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-yl]phenyl]-1-phenylbenzimidazole
SMILESc1ccc(-n2c(-c3ccc(-c4cc(-c5ccc6c(c5)C5(c7ccccc7-c7ccccc75)c5ccccc5-6)cc5c4sc4ccc(-c6ccc7c(c6)C6(c8ccccc8-c8ccccc86)c6ccccc6-7)cc45)cc3)nc3ccccc32)cc1
InChIInChI=1S/C81H48N2S/c1-2-18-55(19-3-1)83-76-33-17-16-32-75(76)82-79(83)50-36-34-49(35-37-50)64-45-54(53-39-42-63-61-25-9-15-31-72(61)81(74(63)48-53)69-28-12-6-22-58(69)59-23-7-13-29-70(59)81)46-66-65-44-51(40-43-77(65)84-78(64)66)52-38-41-62-60-24-8-14-30-71(60)80(73(62)47-52)67-26-10-4-20-56(67)57-21-5-11-27-68(57)80/h1-48H
InChIKeySOTYKAZGTJTRFC-UHFFFAOYSA-N
XLogP20.75
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001081.36
LogP ≤ 520.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-phenylphenyl)-1-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]benzimidazole
CID 170942090
2-[4-(2'-bromo-9,9'-spirobi[fluorene]-2-yl)phenyl]-1-phenylbenzimidazole
CID 130287427
9-[3-carbazol-9-yl-5-[3-(1-phenylbenzimidazol-2-yl)-5-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]carbazole
CID 58500843
ethene;1-[4-(7'-naphthalen-2-yl-9,9'-spirobi[fluorene]-2'-yl)phenyl]-2-phenylbenzimidazole
CID 143828948
1-phenyl-2-[3-(1-phenylbenzimidazol-2-yl)-5-[3-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]phenyl]benzimidazole
CID 164783663
4-[2'-(1-phenylbenzimidazol-2-yl)spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene]-4-yl]aniline
CID 163651311
2,4-bis(1,2-diphenylbenzimidazol-5-yl)-6,8-bis(9,9'-spirobi[fluorene]-2-yl)quinazoline;2,4-bis[4-(1,2-diphenylbenzimidazol-5-yl)phenyl]-6,8-bis(9,9'-spirobi[fluorene]-2-yl)quinazoline;2,4-bis[4-(2-phenylbenzimidazol-1-yl)phenyl]-6,8-bis(9,9'-spirobi[fluorene]-2-yl)quinazoline
CID 158500862
CID 23590271
CID 23590271
1-(4-phenylphenyl)-2-spiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene]-2-ylbenzimidazole
CID 134528323
1-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]-2-phenylbenzimidazole
CID 118688206
2-[4-[6-[3-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-1-phenylbenzimidazole
CID 155356641
2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)-1-phenylbenzimidazole
CID 146495261

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2,8-bis(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-yl]phenyl]-1-phenylbenzimidazole?
The IUPAC name of 2-[4-[2,8-bis(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-yl]phenyl]-1-phenylbenzimidazole (CID 58309641) is 2-[4-[2,8-bis(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-yl]phenyl]-1-phenylbenzimidazole.
What is the SMILES notation for 2-[4-[2,8-bis(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-yl]phenyl]-1-phenylbenzimidazole?
The canonical SMILES for 2-[4-[2,8-bis(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-yl]phenyl]-1-phenylbenzimidazole is c1ccc(-n2c(-c3ccc(-c4cc(-c5ccc6c(c5)C5(c7ccccc7-c7ccccc75)c5ccccc5-6)cc5c4sc4ccc(-c6ccc7c(c6)C6(c8ccccc8-c8ccccc86)c6ccccc6-7)cc45)cc3)nc3ccccc32)cc1.
What is the InChIKey of 2-[4-[2,8-bis(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-yl]phenyl]-1-phenylbenzimidazole?
The InChIKey is SOTYKAZGTJTRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H48N2S/c1-2-18-55(19-3-1)83-76-33-17-16-32-75(76)82-79(83)50-36-34-49(35-37-50)64-45-54(53-39-42-63-61-25-9-15-31-72(61)81(74(63)48-53)69-28-12-6-22-58(69)59-23-7-13-29-70(59)81)46-66-65-44-51(40-43-77(65)84-78(64)66)52-38-41-62-60-24-8-14-30-71(60)80(73(62)47-52)67-26-10-4-20-56(67)57-21-5-11-27-68(57)80/h1-48H.
What are the key properties of 2-[4-[2,8-bis(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-yl]phenyl]-1-phenylbenzimidazole?
2-[4-[2,8-bis(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-yl]phenyl]-1-phenylbenzimidazole has a molecular weight of 1081.36 g/mol, XLogP of 20.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2,8-bis(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-yl]phenyl]-1-phenylbenzimidazole is sourced from PubChem (CID 58309641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).