4-[2',7'-bis(1H-benzimidazol-2-yl)-7-[4-(N-phenylanilino)phenyl]-9,9'-spirobi[fluorene]-2-yl]-N,N-diphenylaniline

C75H50N6 — CID 132966859

IUPAC4-[2',7'-bis(1H-benzimidazol-2-yl)-7-[4-(N-phenylanilino)phenyl]-9,9'-spirobi[fluorene]-2-yl]-N,N-diphenylaniline
SMILESc1ccc(N(c2ccccc2)c2ccc(-c3ccc4c(c3)C3(c5cc(-c6ccc(N(c7ccccc7)c7ccccc7)cc6)ccc5-4)c4cc(-c5nc6ccccc6[nH]5)ccc4-c4ccc(-c5nc6ccccc6[nH]5)cc43)cc2)cc1
InChIInChI=1S/C75H50N6/c1-5-17-55(18-6-1)80(56-19-7-2-8-20-56)59-37-29-49(30-38-59)51-33-41-61-62-42-34-52(50-31-39-60(40-32-50)81(57-21-9-3-10-22-57)58-23-11-4-12-24-58)46-66(62)75(65(61)45-51)67-47-53(73-76-69-25-13-14-26-70(69)77-73)35-43-63(67)64-44-36-54(48-68(64)75)74-78-71-27-15-16-28-72(71)79-74/h1-48H,(H,76,77)(H,78,79)
InChIKeyPXNMHWZTSPOFHR-UHFFFAOYSA-N
MW1035.27 g/mol
LogP19.39
Rot. Bonds10

About 4-[2',7'-bis(1H-benzimidazol-2-yl)-7-[4-(N-phenylanilino)phenyl]-9,9'-spirobi[fluorene]-2-yl]-N,N-diphenylaniline

4-[2',7'-bis(1H-benzimidazol-2-yl)-7-[4-(N-phenylanilino)phenyl]-9,9'-spirobi[fluorene]-2-yl]-N,N-diphenylaniline (PubChem CID 132966859) has the molecular formula C75H50N6 and a molecular weight of 1035.27 g/mol. Its IUPAC name is 4-[2',7'-bis(1H-benzimidazol-2-yl)-7-[4-(N-phenylanilino)phenyl]-9,9'-spirobi[fluorene]-2-yl]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[2',7'-bis(1H-benzimidazol-2-yl)-7-[4-(N-phenylanilino)phenyl]-9,9'-spirobi[fluorene]-2-yl]-N,N-diphenylaniline
PubChem CID132966859
Molecular FormulaC75H50N6
Molecular Weight1035.27 g/mol
Exact Mass1034.41
IUPAC Name4-[2',7'-bis(1H-benzimidazol-2-yl)-7-[4-(N-phenylanilino)phenyl]-9,9'-spirobi[fluorene]-2-yl]-N,N-diphenylaniline
SMILESc1ccc(N(c2ccccc2)c2ccc(-c3ccc4c(c3)C3(c5cc(-c6ccc(N(c7ccccc7)c7ccccc7)cc6)ccc5-4)c4cc(-c5nc6ccccc6[nH]5)ccc4-c4ccc(-c5nc6ccccc6[nH]5)cc43)cc2)cc1
InChIInChI=1S/C75H50N6/c1-5-17-55(18-6-1)80(56-19-7-2-8-20-56)59-37-29-49(30-38-59)51-33-41-61-62-42-34-52(50-31-39-60(40-32-50)81(57-21-9-3-10-22-57)58-23-11-4-12-24-58)46-66(62)75(65(61)45-51)67-47-53(73-76-69-25-13-14-26-70(69)77-73)35-43-63(67)64-44-36-54(48-68(64)75)74-78-71-27-15-16-28-72(71)79-74/h1-48H,(H,76,77)(H,78,79)
InChIKeyPXNMHWZTSPOFHR-UHFFFAOYSA-N
XLogP19.39
TPSA63.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001035.27
LogP ≤ 519.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N,4-diphenyl-N-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]aniline
CID 122452266
N,N-diphenyl-4-[7-(9,9'-spirobi[fluorene]-2-yl)pyren-2-yl]aniline
CID 90164601
2-(4,6-diphenyl-1,3,5-triazin-2-yl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2'-amine
CID 121340784
N-[4-[2'-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-2-yl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 88886994
1-N,3-N-diphenyl-1-N,3-N-bis(4-phenylphenyl)-5-[2'-(N-(4-phenylphenyl)anilino)-9,9'-spirobi[fluorene]-2-yl]benzene-1,3-diamine
CID 121361274
1-N,1-N,3-N,3-N-tetraphenyl-5-(9,9'-spirobi[fluorene]-2-yl)benzene-1,3-diamine
CID 144781112
2-[4-[4-(1H-benzimidazol-2-yl)phenyl]phenyl]-1H-benzimidazole
CID 12522580
6-(1H-benzimidazol-2-yl)-N-[3-(1H-benzimidazol-2-yl)phenyl]-N-phenylpyridin-2-amine
CID 142374029
N-phenyl-N-[4-[6-[4-[N-(9,9'-spirobi[fluorene]-2-yl)anilino]phenyl]-9H-carbazol-3-yl]phenyl]-9,9'-spirobi[fluorene]-2-amine
CID 59306973
2'-[4-(N-phenylanilino)phenyl]-N,N-bis(4-phenylphenyl)-9,9'-spirobi[fluorene]-3-amine
CID 167177680
7-[7-[9,9-diphenyl-7-(N-phenylanilino)fluoren-2-yl]-9,9-diphenylfluoren-2-yl]-N,N,9,9-tetraphenylfluoren-2-amine
CID 101429725
N,N,2',7'-tetraphenylspiro[fluorene-9,9'-xanthene]-2-amine
CID 170240662

Frequently Asked Questions

What is the IUPAC name of 4-[2',7'-bis(1H-benzimidazol-2-yl)-7-[4-(N-phenylanilino)phenyl]-9,9'-spirobi[fluorene]-2-yl]-N,N-diphenylaniline?
The IUPAC name of 4-[2',7'-bis(1H-benzimidazol-2-yl)-7-[4-(N-phenylanilino)phenyl]-9,9'-spirobi[fluorene]-2-yl]-N,N-diphenylaniline (CID 132966859) is 4-[2',7'-bis(1H-benzimidazol-2-yl)-7-[4-(N-phenylanilino)phenyl]-9,9'-spirobi[fluorene]-2-yl]-N,N-diphenylaniline.
What is the SMILES notation for 4-[2',7'-bis(1H-benzimidazol-2-yl)-7-[4-(N-phenylanilino)phenyl]-9,9'-spirobi[fluorene]-2-yl]-N,N-diphenylaniline?
The canonical SMILES for 4-[2',7'-bis(1H-benzimidazol-2-yl)-7-[4-(N-phenylanilino)phenyl]-9,9'-spirobi[fluorene]-2-yl]-N,N-diphenylaniline is c1ccc(N(c2ccccc2)c2ccc(-c3ccc4c(c3)C3(c5cc(-c6ccc(N(c7ccccc7)c7ccccc7)cc6)ccc5-4)c4cc(-c5nc6ccccc6[nH]5)ccc4-c4ccc(-c5nc6ccccc6[nH]5)cc43)cc2)cc1.
What is the InChIKey of 4-[2',7'-bis(1H-benzimidazol-2-yl)-7-[4-(N-phenylanilino)phenyl]-9,9'-spirobi[fluorene]-2-yl]-N,N-diphenylaniline?
The InChIKey is PXNMHWZTSPOFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H50N6/c1-5-17-55(18-6-1)80(56-19-7-2-8-20-56)59-37-29-49(30-38-59)51-33-41-61-62-42-34-52(50-31-39-60(40-32-50)81(57-21-9-3-10-22-57)58-23-11-4-12-24-58)46-66(62)75(65(61)45-51)67-47-53(73-76-69-25-13-14-26-70(69)77-73)35-43-63(67)64-44-36-54(48-68(64)75)74-78-71-27-15-16-28-72(71)79-74/h1-48H,(H,76,77)(H,78,79).
What are the key properties of 4-[2',7'-bis(1H-benzimidazol-2-yl)-7-[4-(N-phenylanilino)phenyl]-9,9'-spirobi[fluorene]-2-yl]-N,N-diphenylaniline?
4-[2',7'-bis(1H-benzimidazol-2-yl)-7-[4-(N-phenylanilino)phenyl]-9,9'-spirobi[fluorene]-2-yl]-N,N-diphenylaniline has a molecular weight of 1035.27 g/mol, XLogP of 19.39, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2',7'-bis(1H-benzimidazol-2-yl)-7-[4-(N-phenylanilino)phenyl]-9,9'-spirobi[fluorene]-2-yl]-N,N-diphenylaniline is sourced from PubChem (CID 132966859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).