3-aminobenzonitrile;(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-phenylmethanamine

C42H35N3 — CID 142504419

IUPAC3-aminobenzonitrile;(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-phenylmethanamine
SMILESCC1(C)c2ccccc2C2(c3ccccc3-c3c(C(N)c4ccccc4)cccc32)c2ccccc21.N#Cc1cccc(N)c1
InChIInChI=1S/C35H29N.C7H6N2/c1-34(2)27-18-8-10-20-29(27)35(30-21-11-9-19-28(30)34)26-17-7-6-15-24(26)32-25(16-12-22-31(32)35)33(36)23-13-4-3-5-14-23;8-5-6-2-1-3-7(9)4-6/h3-22,33H,36H2,1-2H3;1-4H,9H2
InChIKeyMTSPWQFXCFLPRM-UHFFFAOYSA-N
MW581.76 g/mol
LogP8.88
Rot. Bonds2

About 3-aminobenzonitrile;(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-phenylmethanamine

3-aminobenzonitrile;(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-phenylmethanamine (PubChem CID 142504419) has the molecular formula C42H35N3 and a molecular weight of 581.76 g/mol. Its IUPAC name is 3-aminobenzonitrile;(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-phenylmethanamine.

Molecular Properties

Compound Name3-aminobenzonitrile;(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-phenylmethanamine
PubChem CID142504419
Molecular FormulaC42H35N3
Molecular Weight581.76 g/mol
Exact Mass581.28
IUPAC Name3-aminobenzonitrile;(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-phenylmethanamine
SMILESCC1(C)c2ccccc2C2(c3ccccc3-c3c(C(N)c4ccccc4)cccc32)c2ccccc21.N#Cc1cccc(N)c1
InChIInChI=1S/C35H29N.C7H6N2/c1-34(2)27-18-8-10-20-29(27)35(30-21-11-9-19-28(30)34)26-17-7-6-15-24(26)32-25(16-12-22-31(32)35)33(36)23-13-4-3-5-14-23;8-5-6-2-1-3-7(9)4-6/h3-22,33H,36H2,1-2H3;1-4H,9H2
InChIKeyMTSPWQFXCFLPRM-UHFFFAOYSA-N
XLogP8.88
TPSA75.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.76
LogP ≤ 58.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)benzonitrile
CID 146495516
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
ethenamine;3-(4-phenylanilino)benzonitrile;4',9,9-trimethylspiro[anthracene-10,9'-fluorene]
CID 142504518
9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-amine
CID 142504362
4',9,9-trimethylspiro[anthracene-10,9'-fluorene]
CID 142504465
3-[2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-6-phenylpyrimidin-4-yl]benzonitrile;3-[2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)-6-phenylpyrimidin-4-yl]benzonitrile;3-[2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-6-phenylpyrimidin-4-yl]benzonitrile;3-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 161251702
7-[4-[7-[amino(phenyl)methyl]naphthalen-2-yl]phenyl]-9,9-dimethylfluorene-4-carbonitrile;aniline
CID 142425005
3-[2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-6-(4-phenylphenyl)pyrimidin-4-yl]benzonitrile
CID 153302675
4'-[(9,9-dimethylfluoren-2-yl)-(4-phenylphenyl)methyl]-9,9'-spirobi[fluorene]
CID 140941835
3-[6-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-2-phenyl-1,2-dihydropyridin-4-yl]benzonitrile
CID 142504387
4-[4-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-6-phenylpyrimidin-2-yl]benzonitrile;4-[6-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)-2-phenylpyrimidin-4-yl]benzonitrile;4-[6-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-2-phenylpyrimidin-4-yl]benzonitrile
CID 158050796

Frequently Asked Questions

What is the IUPAC name of 3-aminobenzonitrile;(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-phenylmethanamine?
The IUPAC name of 3-aminobenzonitrile;(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-phenylmethanamine (CID 142504419) is 3-aminobenzonitrile;(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-phenylmethanamine.
What is the SMILES notation for 3-aminobenzonitrile;(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-phenylmethanamine?
The canonical SMILES for 3-aminobenzonitrile;(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-phenylmethanamine is CC1(C)c2ccccc2C2(c3ccccc3-c3c(C(N)c4ccccc4)cccc32)c2ccccc21.N#Cc1cccc(N)c1.
What is the InChIKey of 3-aminobenzonitrile;(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-phenylmethanamine?
The InChIKey is MTSPWQFXCFLPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29N.C7H6N2/c1-34(2)27-18-8-10-20-29(27)35(30-21-11-9-19-28(30)34)26-17-7-6-15-24(26)32-25(16-12-22-31(32)35)33(36)23-13-4-3-5-14-23;8-5-6-2-1-3-7(9)4-6/h3-22,33H,36H2,1-2H3;1-4H,9H2.
What are the key properties of 3-aminobenzonitrile;(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-phenylmethanamine?
3-aminobenzonitrile;(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-phenylmethanamine has a molecular weight of 581.76 g/mol, XLogP of 8.88, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminobenzonitrile;(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-phenylmethanamine is sourced from PubChem (CID 142504419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).