2-[3-(4-bromo-9,9'-spirobi[fluorene]-4'-yl)-5-(1-phenylbenzimidazol-2-yl)phenyl]-1-phenylbenzimidazole

C57H35BrN4 — CID 130287426

IUPAC2-[3-(4-bromo-9,9'-spirobi[fluorene]-4'-yl)-5-(1-phenylbenzimidazol-2-yl)phenyl]-1-phenylbenzimidazole
SMILESBrc1cccc2c1-c1ccccc1C21c2ccccc2-c2c(-c3cc(-c4nc5ccccc5n4-c4ccccc4)cc(-c4nc5ccccc5n4-c4ccccc4)c3)cccc21
InChIInChI=1S/C57H35BrN4/c58-48-28-16-27-47-54(48)43-22-8-10-25-45(43)57(47)44-24-9-7-21-42(44)53-41(23-15-26-46(53)57)36-33-37(55-59-49-29-11-13-31-51(49)61(55)39-17-3-1-4-18-39)35-38(34-36)56-60-50-30-12-14-32-52(50)62(56)40-19-5-2-6-20-40/h1-35H
InChIKeyDMBHHRLGCFJJBZ-UHFFFAOYSA-N
MW855.84 g/mol
LogP14.47
Rot. Bonds5

About 2-[3-(4-bromo-9,9'-spirobi[fluorene]-4'-yl)-5-(1-phenylbenzimidazol-2-yl)phenyl]-1-phenylbenzimidazole

2-[3-(4-bromo-9,9'-spirobi[fluorene]-4'-yl)-5-(1-phenylbenzimidazol-2-yl)phenyl]-1-phenylbenzimidazole (PubChem CID 130287426) has the molecular formula C57H35BrN4 and a molecular weight of 855.84 g/mol. Its IUPAC name is 2-[3-(4-bromo-9,9'-spirobi[fluorene]-4'-yl)-5-(1-phenylbenzimidazol-2-yl)phenyl]-1-phenylbenzimidazole.

Molecular Properties

Compound Name2-[3-(4-bromo-9,9'-spirobi[fluorene]-4'-yl)-5-(1-phenylbenzimidazol-2-yl)phenyl]-1-phenylbenzimidazole
PubChem CID130287426
Molecular FormulaC57H35BrN4
Molecular Weight855.84 g/mol
Exact Mass854.20
IUPAC Name2-[3-(4-bromo-9,9'-spirobi[fluorene]-4'-yl)-5-(1-phenylbenzimidazol-2-yl)phenyl]-1-phenylbenzimidazole
SMILESBrc1cccc2c1-c1ccccc1C21c2ccccc2-c2c(-c3cc(-c4nc5ccccc5n4-c4ccccc4)cc(-c4nc5ccccc5n4-c4ccccc4)c3)cccc21
InChIInChI=1S/C57H35BrN4/c58-48-28-16-27-47-54(48)43-22-8-10-25-45(43)57(47)44-24-9-7-21-42(44)53-41(23-15-26-46(53)57)36-33-37(55-59-49-29-11-13-31-51(49)61(55)39-17-3-1-4-18-39)35-38(34-36)56-60-50-30-12-14-32-52(50)62(56)40-19-5-2-6-20-40/h1-35H
InChIKeyDMBHHRLGCFJJBZ-UHFFFAOYSA-N
XLogP14.47
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.84
LogP ≤ 514.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-2-phenylbenzimidazole
CID 146495716
6-[4'-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-4-yl]-1,2-diphenylbenzimidazole
CID 118688136
5-[3-[3-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-3-amine
CID 155157174
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
4-[7-(1-phenylbenzimidazol-2-yl)spiro[fluorene-9,9'-thioxanthene]-4-yl]aniline
CID 163926443
2-[3-(7,10-diphenylfluoranthen-8-yl)-5-(1-phenylbenzimidazol-2-yl)phenyl]-1-phenylbenzimidazole
CID 118028353
1-phenyl-2-[3-(1-phenylbenzimidazol-2-yl)-5-[3-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]phenyl]benzimidazole
CID 164783663
4-[5-[4-(1-phenylbenzimidazol-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]aniline
CID 155157165
1-[3-[4-(2',7'-diphenyl-9,9'-spirobi[fluorene]-4-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-phenylbenzimidazole
CID 118688264
2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)-1-phenylbenzimidazole
CID 146495261
1-phenyl-2-(3-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene]-9'-ylphenyl)benzimidazole
CID 137494336

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-bromo-9,9'-spirobi[fluorene]-4'-yl)-5-(1-phenylbenzimidazol-2-yl)phenyl]-1-phenylbenzimidazole?
The IUPAC name of 2-[3-(4-bromo-9,9'-spirobi[fluorene]-4'-yl)-5-(1-phenylbenzimidazol-2-yl)phenyl]-1-phenylbenzimidazole (CID 130287426) is 2-[3-(4-bromo-9,9'-spirobi[fluorene]-4'-yl)-5-(1-phenylbenzimidazol-2-yl)phenyl]-1-phenylbenzimidazole.
What is the SMILES notation for 2-[3-(4-bromo-9,9'-spirobi[fluorene]-4'-yl)-5-(1-phenylbenzimidazol-2-yl)phenyl]-1-phenylbenzimidazole?
The canonical SMILES for 2-[3-(4-bromo-9,9'-spirobi[fluorene]-4'-yl)-5-(1-phenylbenzimidazol-2-yl)phenyl]-1-phenylbenzimidazole is Brc1cccc2c1-c1ccccc1C21c2ccccc2-c2c(-c3cc(-c4nc5ccccc5n4-c4ccccc4)cc(-c4nc5ccccc5n4-c4ccccc4)c3)cccc21.
What is the InChIKey of 2-[3-(4-bromo-9,9'-spirobi[fluorene]-4'-yl)-5-(1-phenylbenzimidazol-2-yl)phenyl]-1-phenylbenzimidazole?
The InChIKey is DMBHHRLGCFJJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H35BrN4/c58-48-28-16-27-47-54(48)43-22-8-10-25-45(43)57(47)44-24-9-7-21-42(44)53-41(23-15-26-46(53)57)36-33-37(55-59-49-29-11-13-31-51(49)61(55)39-17-3-1-4-18-39)35-38(34-36)56-60-50-30-12-14-32-52(50)62(56)40-19-5-2-6-20-40/h1-35H.
What are the key properties of 2-[3-(4-bromo-9,9'-spirobi[fluorene]-4'-yl)-5-(1-phenylbenzimidazol-2-yl)phenyl]-1-phenylbenzimidazole?
2-[3-(4-bromo-9,9'-spirobi[fluorene]-4'-yl)-5-(1-phenylbenzimidazol-2-yl)phenyl]-1-phenylbenzimidazole has a molecular weight of 855.84 g/mol, XLogP of 14.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-bromo-9,9'-spirobi[fluorene]-4'-yl)-5-(1-phenylbenzimidazol-2-yl)phenyl]-1-phenylbenzimidazole is sourced from PubChem (CID 130287426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).