4-(2-fluoro-4,6-diphenyl-N-[3,3,19,19-tetramethyl-16-(N-phenylanilino)-11-oxapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaen-6-yl]anilino)benzonitrile

C59H44FN3O — CID 122662759

IUPAC4-(2-fluoro-4,6-diphenyl-N-[3,3,19,19-tetramethyl-16-(N-phenylanilino)-11-oxapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaen-6-yl]anilino)benzonitrile
SMILESCC1(C)c2cc(N(c3ccccc3)c3ccccc3)ccc2-c2oc3c(c21)C(C)(C)c1cc(N(c2ccc(C#N)cc2)c2c(F)cc(-c4ccccc4)cc2-c2ccccc2)ccc1-3
InChIInChI=1S/C59H44FN3O/c1-58(2)50-35-45(62(42-21-13-7-14-22-42)43-23-15-8-16-24-43)29-31-47(50)56-53(58)54-57(64-56)48-32-30-46(36-51(48)59(54,3)4)63(44-27-25-38(37-61)26-28-44)55-49(40-19-11-6-12-20-40)33-41(34-52(55)60)39-17-9-5-10-18-39/h5-36H,1-4H3
InChIKeyQWUNCELKEUHXQL-UHFFFAOYSA-N
MW830.02 g/mol
LogP16.18
Rot. Bonds8

About 4-(2-fluoro-4,6-diphenyl-N-[3,3,19,19-tetramethyl-16-(N-phenylanilino)-11-oxapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaen-6-yl]anilino)benzonitrile

4-(2-fluoro-4,6-diphenyl-N-[3,3,19,19-tetramethyl-16-(N-phenylanilino)-11-oxapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaen-6-yl]anilino)benzonitrile (PubChem CID 122662759) has the molecular formula C59H44FN3O and a molecular weight of 830.02 g/mol. Its IUPAC name is 4-(2-fluoro-4,6-diphenyl-N-[3,3,19,19-tetramethyl-16-(N-phenylanilino)-11-oxapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaen-6-yl]anilino)benzonitrile.

Molecular Properties

Compound Name4-(2-fluoro-4,6-diphenyl-N-[3,3,19,19-tetramethyl-16-(N-phenylanilino)-11-oxapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaen-6-yl]anilino)benzonitrile
PubChem CID122662759
Molecular FormulaC59H44FN3O
Molecular Weight830.02 g/mol
Exact Mass829.35
IUPAC Name4-(2-fluoro-4,6-diphenyl-N-[3,3,19,19-tetramethyl-16-(N-phenylanilino)-11-oxapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaen-6-yl]anilino)benzonitrile
SMILESCC1(C)c2cc(N(c3ccccc3)c3ccccc3)ccc2-c2oc3c(c21)C(C)(C)c1cc(N(c2ccc(C#N)cc2)c2c(F)cc(-c4ccccc4)cc2-c2ccccc2)ccc1-3
InChIInChI=1S/C59H44FN3O/c1-58(2)50-35-45(62(42-21-13-7-14-22-42)43-23-15-8-16-24-43)29-31-47(50)56-53(58)54-57(64-56)48-32-30-46(36-51(48)59(54,3)4)63(44-27-25-38(37-61)26-28-44)55-49(40-19-11-6-12-20-40)33-41(34-52(55)60)39-17-9-5-10-18-39/h5-36H,1-4H3
InChIKeyQWUNCELKEUHXQL-UHFFFAOYSA-N
XLogP16.18
TPSA43.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.02
LogP ≤ 516.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-(2-fluoro-4,6-diphenyl-N-[3,3,19,19-tetramethyl-16-(N-phenylanilino)-11-oxapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaen-6-yl]anilino)benzonitrile with MolForge

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Related Compounds

16-N-(2-fluoro-4,6-diphenylphenyl)-3,3,19,19-tetramethyl-6-N-phenyl-16-N-(2-phenylphenyl)-6-N-(4-trimethylsilylphenyl)-11-oxapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene-6,16-diamine
CID 140749920
11,11-dimethyl-3-N,3-N,9-N,9-N-tetrakis(4-phenylphenyl)benzo[a]fluorene-3,9-diamine;9-N-(2-fluoro-4,6-diphenylphenyl)-11,11-dimethyl-3-N-(2-methyl-4,6-diphenylphenyl)-3-N,9-N-diphenylbenzo[a]fluorene-3,9-diamine;2-(N-[3-(N-(2-isocyano-4,6-diphenylphenyl)anilino)-11,11-dimethylbenzo[a]fluoren-9-yl]anilino)-3,5-diphenylbenzonitrile
CID 163473768
9,9-dimethyl-N-(4-naphthalen-1-ylphenyl)-7-[(E)-2-phenylethenyl]-N-[4-[(E)-2-phenylethenyl]phenyl]fluoren-2-amine;N-[9,9-dimethyl-7-[(E)-2-phenylethenyl]fluoren-2-yl]-4,6-dimethyl-N-[4-[(E)-2-phenylethenyl]phenyl]pyrimidin-2-amine;4-[N-[9,9-dimethyl-7-[(E)-2-phenylethenyl]fluoren-2-yl]-4-[(E)-2-phenylethenyl]anilino]benzonitrile;9,9-dimethyl-7-[(E)-2-phenylethenyl]-N-[4-[(E)-2-phenylethenyl]phenyl]-N-(4-phenylphenyl)fluoren-2-amine;9,9-dimethyl-7-[(E)-2-phenylethenyl]-N-[4-[(E)-2-phenylethenyl]phenyl]-N-[4-(2-phenylphenyl)phenyl]fluoren-2-amine;N-(2-fluoro-4,6-diphenylphenyl)-6-[(E)-2-phenylethenyl]-N-[4-[(E)-2-phenylethenyl]phenyl]naphthalen-2-amine
CID 162197339
2-(N-[2-(2-cyano-N-(2-fluoro-4,6-diphenylphenyl)anilino)-11,11-dimethylbenzo[b]fluoren-8-yl]-2-fluoro-4,6-diphenylanilino)benzonitrile
CID 163713323
4-[4-(4-dibenzofuran-4-ylphenyl)-N-(9,9-dimethyl-7-phenylfluoren-2-yl)anilino]benzonitrile
CID 67964745
2-(N-[2-(N-(2-cyano-4,6-diphenylphenyl)anilino)-11,11-dimethylbenzo[b]fluoren-8-yl]anilino)-3,5-diphenylbenzonitrile
CID 166964836
2-N,7-N-bis[4-(3,5-diphenylphenyl)phenyl]-9,9-dimethyl-2-N,7-N-diphenylfluorene-2,7-diamine
CID 23561352
11,11,12,12-tetramethyl-2-N,2-N,9-N,9-N-tetrakis(4-phenylphenyl)indeno[2,1-a]fluorene-2,9-diamine
CID 89308295
N-(2-fluoro-4,6-diphenylphenyl)-N-phenyl-6-[2-(5,5,10,10-tetramethylindeno[2,1-a]inden-2-yl)ethenyl]naphthalen-2-amine
CID 123512775
3,3,19,19-tetramethyl-16-N-naphthalen-2-yl-6-N,16-N-diphenyl-6-N-(4-trimethylsilylphenyl)-11-oxapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene-6,16-diamine
CID 140749932
3,3,19,19-tetramethyl-16-N-naphthalen-2-yl-6-N,6-N,16-N-triphenyl-11-oxapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene-6,16-diamine;3,3,19,19-tetramethyl-16-N-phenanthren-2-yl-6-N,6-N,16-N-triphenyl-11-oxapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene-6,16-diamine
CID 160529658
16-N-dibenzofuran-2-yl-3,3,19,19-tetramethyl-6-N-phenyl-6-N,16-N-bis(2-phenylphenyl)-11-oxapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene-6,16-diamine
CID 122661115

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-4,6-diphenyl-N-[3,3,19,19-tetramethyl-16-(N-phenylanilino)-11-oxapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaen-6-yl]anilino)benzonitrile?
The IUPAC name of 4-(2-fluoro-4,6-diphenyl-N-[3,3,19,19-tetramethyl-16-(N-phenylanilino)-11-oxapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaen-6-yl]anilino)benzonitrile (CID 122662759) is 4-(2-fluoro-4,6-diphenyl-N-[3,3,19,19-tetramethyl-16-(N-phenylanilino)-11-oxapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaen-6-yl]anilino)benzonitrile.
What is the SMILES notation for 4-(2-fluoro-4,6-diphenyl-N-[3,3,19,19-tetramethyl-16-(N-phenylanilino)-11-oxapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaen-6-yl]anilino)benzonitrile?
The canonical SMILES for 4-(2-fluoro-4,6-diphenyl-N-[3,3,19,19-tetramethyl-16-(N-phenylanilino)-11-oxapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaen-6-yl]anilino)benzonitrile is CC1(C)c2cc(N(c3ccccc3)c3ccccc3)ccc2-c2oc3c(c21)C(C)(C)c1cc(N(c2ccc(C#N)cc2)c2c(F)cc(-c4ccccc4)cc2-c2ccccc2)ccc1-3.
What is the InChIKey of 4-(2-fluoro-4,6-diphenyl-N-[3,3,19,19-tetramethyl-16-(N-phenylanilino)-11-oxapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaen-6-yl]anilino)benzonitrile?
The InChIKey is QWUNCELKEUHXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H44FN3O/c1-58(2)50-35-45(62(42-21-13-7-14-22-42)43-23-15-8-16-24-43)29-31-47(50)56-53(58)54-57(64-56)48-32-30-46(36-51(48)59(54,3)4)63(44-27-25-38(37-61)26-28-44)55-49(40-19-11-6-12-20-40)33-41(34-52(55)60)39-17-9-5-10-18-39/h5-36H,1-4H3.
What are the key properties of 4-(2-fluoro-4,6-diphenyl-N-[3,3,19,19-tetramethyl-16-(N-phenylanilino)-11-oxapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaen-6-yl]anilino)benzonitrile?
4-(2-fluoro-4,6-diphenyl-N-[3,3,19,19-tetramethyl-16-(N-phenylanilino)-11-oxapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaen-6-yl]anilino)benzonitrile has a molecular weight of 830.02 g/mol, XLogP of 16.18, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-4,6-diphenyl-N-[3,3,19,19-tetramethyl-16-(N-phenylanilino)-11-oxapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaen-6-yl]anilino)benzonitrile is sourced from PubChem (CID 122662759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).