ethenamine;3-(4-phenylanilino)benzonitrile;4',9,9-trimethylspiro[anthracene-10,9'-fluorene]

C50H43N3 — CID 142504518

IUPACethenamine;3-(4-phenylanilino)benzonitrile;4',9,9-trimethylspiro[anthracene-10,9'-fluorene]
SMILESC=CN.Cc1cccc2c1-c1ccccc1C21c2ccccc2C(C)(C)c2ccccc21.N#Cc1cccc(Nc2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C29H24.C19H14N2.C2H5N/c1-19-11-10-18-26-27(19)20-12-4-5-13-21(20)29(26)24-16-8-6-14-22(24)28(2,3)23-15-7-9-17-25(23)29;20-14-15-5-4-8-19(13-15)21-18-11-9-17(10-12-18)16-6-2-1-3-7-16;1-2-3/h4-18H,1-3H3;1-13,21H;2H,1,3H2
InChIKeyDMCZKFMUQUFHNB-UHFFFAOYSA-N
MW685.92 g/mol
LogP12.05
Rot. Bonds3

About ethenamine;3-(4-phenylanilino)benzonitrile;4',9,9-trimethylspiro[anthracene-10,9'-fluorene]

ethenamine;3-(4-phenylanilino)benzonitrile;4',9,9-trimethylspiro[anthracene-10,9'-fluorene] (PubChem CID 142504518) has the molecular formula C50H43N3 and a molecular weight of 685.92 g/mol. Its IUPAC name is ethenamine;3-(4-phenylanilino)benzonitrile;4',9,9-trimethylspiro[anthracene-10,9'-fluorene].

Molecular Properties

Compound Nameethenamine;3-(4-phenylanilino)benzonitrile;4',9,9-trimethylspiro[anthracene-10,9'-fluorene]
PubChem CID142504518
Molecular FormulaC50H43N3
Molecular Weight685.92 g/mol
Exact Mass685.35
IUPAC Nameethenamine;3-(4-phenylanilino)benzonitrile;4',9,9-trimethylspiro[anthracene-10,9'-fluorene]
SMILESC=CN.Cc1cccc2c1-c1ccccc1C21c2ccccc2C(C)(C)c2ccccc21.N#Cc1cccc(Nc2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C29H24.C19H14N2.C2H5N/c1-19-11-10-18-26-27(19)20-12-4-5-13-21(20)29(26)24-16-8-6-14-22(24)28(2,3)23-15-7-9-17-25(23)29;20-14-15-5-4-8-19(13-15)21-18-11-9-17(10-12-18)16-6-2-1-3-7-16;1-2-3/h4-18H,1-3H3;1-13,21H;2H,1,3H2
InChIKeyDMCZKFMUQUFHNB-UHFFFAOYSA-N
XLogP12.05
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.92
LogP ≤ 512.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)benzonitrile
CID 146495516
4',9,9-trimethylspiro[anthracene-10,9'-fluorene]
CID 142504465
3-[2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-6-(4-phenylphenyl)pyrimidin-4-yl]benzonitrile
CID 153302675
3-[3-[4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]benzonitrile
CID 166995915
3-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 153302526
N-(4-phenylphenyl)-3-(9,9'-spirobi[fluorene]-3-yl)aniline
CID 138577304
9,9-dimethyl-N-[4-[4-(4-phenylphenyl)phenyl]phenyl]fluoren-2-amine
CID 134528915
N-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-amine;9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 160556555
9,9-dimethyl-N-[4-(3-phenylphenyl)phenyl]fluoren-2-amine
CID 59357506
4'-methyl-9,9'-spirobi[fluorene]
CID 91359179
4'-bromo-9,9-dimethylspiro[anthracene-10,9'-fluorene];9,9-dimethyl-N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]spiro[anthracene-10,9'-fluorene]-4'-amine;methane;4-phenyl-N-[4-(4-phenylphenyl)phenyl]aniline
CID 159762186
N-(4-phenylphenyl)spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-3-amine
CID 130271446

Frequently Asked Questions

What is the IUPAC name of ethenamine;3-(4-phenylanilino)benzonitrile;4',9,9-trimethylspiro[anthracene-10,9'-fluorene]?
The IUPAC name of ethenamine;3-(4-phenylanilino)benzonitrile;4',9,9-trimethylspiro[anthracene-10,9'-fluorene] (CID 142504518) is ethenamine;3-(4-phenylanilino)benzonitrile;4',9,9-trimethylspiro[anthracene-10,9'-fluorene].
What is the SMILES notation for ethenamine;3-(4-phenylanilino)benzonitrile;4',9,9-trimethylspiro[anthracene-10,9'-fluorene]?
The canonical SMILES for ethenamine;3-(4-phenylanilino)benzonitrile;4',9,9-trimethylspiro[anthracene-10,9'-fluorene] is C=CN.Cc1cccc2c1-c1ccccc1C21c2ccccc2C(C)(C)c2ccccc21.N#Cc1cccc(Nc2ccc(-c3ccccc3)cc2)c1.
What is the InChIKey of ethenamine;3-(4-phenylanilino)benzonitrile;4',9,9-trimethylspiro[anthracene-10,9'-fluorene]?
The InChIKey is DMCZKFMUQUFHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24.C19H14N2.C2H5N/c1-19-11-10-18-26-27(19)20-12-4-5-13-21(20)29(26)24-16-8-6-14-22(24)28(2,3)23-15-7-9-17-25(23)29;20-14-15-5-4-8-19(13-15)21-18-11-9-17(10-12-18)16-6-2-1-3-7-16;1-2-3/h4-18H,1-3H3;1-13,21H;2H,1,3H2.
What are the key properties of ethenamine;3-(4-phenylanilino)benzonitrile;4',9,9-trimethylspiro[anthracene-10,9'-fluorene]?
ethenamine;3-(4-phenylanilino)benzonitrile;4',9,9-trimethylspiro[anthracene-10,9'-fluorene] has a molecular weight of 685.92 g/mol, XLogP of 12.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethenamine;3-(4-phenylanilino)benzonitrile;4',9,9-trimethylspiro[anthracene-10,9'-fluorene] is sourced from PubChem (CID 142504518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).