2-fluoro-7-methyl-8'-[4-(4-phenyl-N-(2-phenylphenyl)anilino)-2-(trifluoromethyl)phenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile

C58H36F4N2 — CID 153487335

IUPAC2-fluoro-7-methyl-8'-[4-(4-phenyl-N-(2-phenylphenyl)anilino)-2-(trifluoromethyl)phenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile
SMILESCc1ccc2c(c1)C1(c3cc(F)ccc3-2)c2cc(C#N)ccc2-c2cccc(-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4ccccc4-c4ccccc4)cc3C(F)(F)F)c21
InChIInChI=1S/C58H36F4N2/c1-36-19-27-45-46-29-23-41(59)33-53(46)57(51(45)31-36)52-32-37(35-63)20-28-47(52)49-16-10-17-50(56(49)57)48-30-26-43(34-54(48)58(60,61)62)64(42-24-21-39(22-25-42)38-11-4-2-5-12-38)55-18-9-8-15-44(55)40-13-6-3-7-14-40/h2-34H,1H3
InChIKeyOJFFAHBORRLKEM-UHFFFAOYSA-N
MW836.93 g/mol
LogP15.84
Rot. Bonds6

About 2-fluoro-7-methyl-8'-[4-(4-phenyl-N-(2-phenylphenyl)anilino)-2-(trifluoromethyl)phenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile

2-fluoro-7-methyl-8'-[4-(4-phenyl-N-(2-phenylphenyl)anilino)-2-(trifluoromethyl)phenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile (PubChem CID 153487335) has the molecular formula C58H36F4N2 and a molecular weight of 836.93 g/mol. Its IUPAC name is 2-fluoro-7-methyl-8'-[4-(4-phenyl-N-(2-phenylphenyl)anilino)-2-(trifluoromethyl)phenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile.

Molecular Properties

Compound Name2-fluoro-7-methyl-8'-[4-(4-phenyl-N-(2-phenylphenyl)anilino)-2-(trifluoromethyl)phenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile
PubChem CID153487335
Molecular FormulaC58H36F4N2
Molecular Weight836.93 g/mol
Exact Mass836.28
IUPAC Name2-fluoro-7-methyl-8'-[4-(4-phenyl-N-(2-phenylphenyl)anilino)-2-(trifluoromethyl)phenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile
SMILESCc1ccc2c(c1)C1(c3cc(F)ccc3-2)c2cc(C#N)ccc2-c2cccc(-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4ccccc4-c4ccccc4)cc3C(F)(F)F)c21
InChIInChI=1S/C58H36F4N2/c1-36-19-27-45-46-29-23-41(59)33-53(46)57(51(45)31-36)52-32-37(35-63)20-28-47(52)49-16-10-17-50(56(49)57)48-30-26-43(34-54(48)58(60,61)62)64(42-24-21-39(22-25-42)38-11-4-2-5-12-38)55-18-9-8-15-44(55)40-13-6-3-7-14-40/h2-34H,1H3
InChIKeyOJFFAHBORRLKEM-UHFFFAOYSA-N
XLogP15.84
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.93
LogP ≤ 515.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2',7'-dimethyl-N,N-bis(4-phenylphenyl)-9,9'-spirobi[fluorene]-1-amine
CID 146541622
N-(9,9-dimethylfluoren-2-yl)-7'-fluoro-N-(2-phenylphenyl)-9,9'-spirobi[fluorene]-2'-amine;N-(9,9-dimethylfluoren-2-yl)-7'-fluoro-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2'-amine;N-(9,9-dimethylfluoren-2-yl)-7'-phenyl-N-(2-phenylphenyl)-9,9'-spirobi[fluorene]-2'-amine;N-(9,9-dimethylfluoren-2-yl)-7'-phenyl-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2'-amine
CID 158671722
2',7'-difluoro-N,N-bis(4-phenylphenyl)-9,9'-spirobi[fluorene]-4'-amine;2',7'-dimethyl-N,N-bis(4-phenylphenyl)-9,9'-spirobi[fluorene]-4-amine;N-(9,9-dimethylfluoren-2-yl)-2',7'-difluoro-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-4-amine
CID 158098032
N-(3-methylphenyl)-4-[4-(N-(3-methylphenyl)-4-phenylanilino)phenyl]-N-(4-phenylphenyl)-3-(trifluoromethyl)aniline
CID 146809896
4-[(9,9-diphenylfluoren-2-yl)-[4-[4-(N-(9,9-diphenylfluoren-2-yl)-4-isocyanoanilino)phenyl]naphthalen-1-yl]amino]benzonitrile;N-[4-[4-(N-(9,9-diphenylfluoren-2-yl)-4-fluoroanilino)naphthalen-1-yl]phenyl]-N-(4-fluorophenyl)-9,9-diphenylfluoren-2-amine;N-[4-[4-(N-(9,9-diphenylfluoren-2-yl)-4-methylanilino)naphthalen-1-yl]phenyl]-N-(4-methylphenyl)-9,9-diphenylfluoren-2-amine;N-[4-[4-[(9,9-diphenylfluoren-2-yl)-naphthalen-1-ylamino]naphthalen-1-yl]phenyl]-N-naphthalen-1-yl-9,9-diphenylfluoren-2-amine
CID 158388851
2',7'-dimethyl-N-(2-methyl-4-phenylphenyl)-N-(2-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 164784257
N-(9,9-dimethylfluoren-2-yl)-8'-phenyl-N-(2-phenylphenyl)-9,9'-spirobi[fluorene]-2'-amine
CID 137448810
N-[9,9-bis(4-phenylphenyl)fluoren-2-yl]-9,9-dimethyl-N-(2-phenylphenyl)fluoren-2-amine;N-(9,9-dimethylfluoren-2-yl)-7-methyl-9,9-diphenyl-N-(2-phenylphenyl)fluoren-2-amine;N-(9,9-dimethylfluoren-2-yl)-7-methyl-9,9-diphenyl-N-(4-phenylphenyl)fluoren-2-amine;N-(9,9-dimethylfluoren-2-yl)-7,9,9-triphenyl-N-(2-phenylphenyl)fluoren-2-amine
CID 162054053
4-(2-phenylphenyl)-3-(trifluoromethyl)benzonitrile
CID 138675545
9,9-diphenyl-N,N-bis(2-phenylphenyl)-8-(4-phenylphenyl)fluoren-2-amine
CID 155153642
N,N-bis(2-phenylphenyl)heptacyclo[11.10.1.11,8.02,7.017,24.018,23.012,25]pentacosa-2(7),3,5,8,10,12(25),13,15,17(24),18,20,22-dodecaen-4-amine
CID 156664728
N-[2-[9,9-diphenyl-8-(4-phenylphenyl)fluoren-2-yl]phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 155153846

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-7-methyl-8'-[4-(4-phenyl-N-(2-phenylphenyl)anilino)-2-(trifluoromethyl)phenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile?
The IUPAC name of 2-fluoro-7-methyl-8'-[4-(4-phenyl-N-(2-phenylphenyl)anilino)-2-(trifluoromethyl)phenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile (CID 153487335) is 2-fluoro-7-methyl-8'-[4-(4-phenyl-N-(2-phenylphenyl)anilino)-2-(trifluoromethyl)phenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile.
What is the SMILES notation for 2-fluoro-7-methyl-8'-[4-(4-phenyl-N-(2-phenylphenyl)anilino)-2-(trifluoromethyl)phenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile?
The canonical SMILES for 2-fluoro-7-methyl-8'-[4-(4-phenyl-N-(2-phenylphenyl)anilino)-2-(trifluoromethyl)phenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile is Cc1ccc2c(c1)C1(c3cc(F)ccc3-2)c2cc(C#N)ccc2-c2cccc(-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4ccccc4-c4ccccc4)cc3C(F)(F)F)c21.
What is the InChIKey of 2-fluoro-7-methyl-8'-[4-(4-phenyl-N-(2-phenylphenyl)anilino)-2-(trifluoromethyl)phenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile?
The InChIKey is OJFFAHBORRLKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H36F4N2/c1-36-19-27-45-46-29-23-41(59)33-53(46)57(51(45)31-36)52-32-37(35-63)20-28-47(52)49-16-10-17-50(56(49)57)48-30-26-43(34-54(48)58(60,61)62)64(42-24-21-39(22-25-42)38-11-4-2-5-12-38)55-18-9-8-15-44(55)40-13-6-3-7-14-40/h2-34H,1H3.
What are the key properties of 2-fluoro-7-methyl-8'-[4-(4-phenyl-N-(2-phenylphenyl)anilino)-2-(trifluoromethyl)phenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile?
2-fluoro-7-methyl-8'-[4-(4-phenyl-N-(2-phenylphenyl)anilino)-2-(trifluoromethyl)phenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile has a molecular weight of 836.93 g/mol, XLogP of 15.84, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-7-methyl-8'-[4-(4-phenyl-N-(2-phenylphenyl)anilino)-2-(trifluoromethyl)phenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile is sourced from PubChem (CID 153487335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).