1-(3-carbazol-9-ylphenyl)ethenamine;3-[(1-triphenylen-2-ylethylideneamino)methyl]benzonitrile

C48H36N4 — CID 153329246

IUPAC1-(3-carbazol-9-ylphenyl)ethenamine;3-[(1-triphenylen-2-ylethylideneamino)methyl]benzonitrile
SMILESC/C(=N\Cc1cccc(C#N)c1)c1ccc2c3ccccc3c3ccccc3c2c1.C=C(N)c1cccc(-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C28H20N2.C20H16N2/c1-19(30-18-21-8-6-7-20(15-21)17-29)22-13-14-27-25-11-3-2-9-23(25)24-10-4-5-12-26(24)28(27)16-22;1-14(21)15-7-6-8-16(13-15)22-19-11-4-2-9-17(19)18-10-3-5-12-20(18)22/h2-16H,18H2,1H3;2-13H,1,21H2/b30-19+;
InChIKeyNLWMTCXWMKCSMZ-QUIZVCAPSA-N
MW668.84 g/mol
LogP11.74
Rot. Bonds5

About 1-(3-carbazol-9-ylphenyl)ethenamine;3-[(1-triphenylen-2-ylethylideneamino)methyl]benzonitrile

1-(3-carbazol-9-ylphenyl)ethenamine;3-[(1-triphenylen-2-ylethylideneamino)methyl]benzonitrile (PubChem CID 153329246) has the molecular formula C48H36N4 and a molecular weight of 668.84 g/mol. Its IUPAC name is 1-(3-carbazol-9-ylphenyl)ethenamine;3-[(1-triphenylen-2-ylethylideneamino)methyl]benzonitrile.

Molecular Properties

Compound Name1-(3-carbazol-9-ylphenyl)ethenamine;3-[(1-triphenylen-2-ylethylideneamino)methyl]benzonitrile
PubChem CID153329246
Molecular FormulaC48H36N4
Molecular Weight668.84 g/mol
Exact Mass668.29
IUPAC Name1-(3-carbazol-9-ylphenyl)ethenamine;3-[(1-triphenylen-2-ylethylideneamino)methyl]benzonitrile
SMILESC/C(=N\Cc1cccc(C#N)c1)c1ccc2c3ccccc3c3ccccc3c2c1.C=C(N)c1cccc(-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C28H20N2.C20H16N2/c1-19(30-18-21-8-6-7-20(15-21)17-29)22-13-14-27-25-11-3-2-9-23(25)24-10-4-5-12-26(24)28(27)16-22;1-14(21)15-7-6-8-16(13-15)22-19-11-4-2-9-17(19)18-10-3-5-12-20(18)22/h2-16H,18H2,1H3;2-13H,1,21H2/b30-19+;
InChIKeyNLWMTCXWMKCSMZ-QUIZVCAPSA-N
XLogP11.74
TPSA67.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.84
LogP ≤ 511.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N'-[(3-cyanophenyl)methyl]benzenecarboximidamide
CID 63175867
N'-benzyl-N-[1-(3-carbazol-9-ylphenyl)ethylidene]-3-methyl-4-phenylbenzenecarboximidamide
CID 154664219
3-(triphenylen-2-ylmethyl)benzonitrile
CID 153329231
9-[3-[3,5-di(carbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 118650216
3-carbazol-9-yl-N'-[C-phenyl-N-(1-phenylethenyl)carbonimidoyl]benzenecarboximidamide
CID 88979108
4-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzonitrile;3-[3-[9-(3-phenylphenyl)carbazol-3-yl]carbazol-9-yl]benzonitrile;4-[3-[3-(9-triphenylen-2-ylcarbazol-3-yl)carbazol-9-yl]phenyl]benzonitrile;4-[4-[3-(9-triphenylen-2-ylcarbazol-3-yl)carbazol-9-yl]phenyl]benzonitrile
CID 157150513
9-(3-tert-butylphenyl)carbazole-2-carbonitrile
CID 164818616
3-[3-carbazol-9-yl-5-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]benzonitrile
CID 139339673
6-carbazol-9-yl-9-phenylcarbazole-3-carbonitrile
CID 134597724
3-(11-naphthalen-2-ylindolo[2,3-a]carbazol-12-yl)benzonitrile
CID 170268550
3-cyano-N-propan-2-ylidene-N'-[(Z)-1-triphenylen-2-ylprop-1-enyl]benzenecarboximidamide
CID 153329289
N-[amino-(4-spiro[acridine-9,2'-adamantane]-10-ylphenyl)methylidene]-4-methyl-N'-[(4-methylphenyl)methyl]benzenecarboximidamide;N'-(N-benzyl-C-phenylcarbonimidoyl)-4-spiro[acridine-9,9'-fluorene]-10-ylbenzenecarboximidamide;10-(3-carbazol-9-ylphenyl)-7-isocyano-9,9-dimethylacridine-2-carbonitrile
CID 163554838

Frequently Asked Questions

What is the IUPAC name of 1-(3-carbazol-9-ylphenyl)ethenamine;3-[(1-triphenylen-2-ylethylideneamino)methyl]benzonitrile?
The IUPAC name of 1-(3-carbazol-9-ylphenyl)ethenamine;3-[(1-triphenylen-2-ylethylideneamino)methyl]benzonitrile (CID 153329246) is 1-(3-carbazol-9-ylphenyl)ethenamine;3-[(1-triphenylen-2-ylethylideneamino)methyl]benzonitrile.
What is the SMILES notation for 1-(3-carbazol-9-ylphenyl)ethenamine;3-[(1-triphenylen-2-ylethylideneamino)methyl]benzonitrile?
The canonical SMILES for 1-(3-carbazol-9-ylphenyl)ethenamine;3-[(1-triphenylen-2-ylethylideneamino)methyl]benzonitrile is C/C(=N\Cc1cccc(C#N)c1)c1ccc2c3ccccc3c3ccccc3c2c1.C=C(N)c1cccc(-n2c3ccccc3c3ccccc32)c1.
What is the InChIKey of 1-(3-carbazol-9-ylphenyl)ethenamine;3-[(1-triphenylen-2-ylethylideneamino)methyl]benzonitrile?
The InChIKey is NLWMTCXWMKCSMZ-QUIZVCAPSA-N. The full InChI is InChI=1S/C28H20N2.C20H16N2/c1-19(30-18-21-8-6-7-20(15-21)17-29)22-13-14-27-25-11-3-2-9-23(25)24-10-4-5-12-26(24)28(27)16-22;1-14(21)15-7-6-8-16(13-15)22-19-11-4-2-9-17(19)18-10-3-5-12-20(18)22/h2-16H,18H2,1H3;2-13H,1,21H2/b30-19+;.
What are the key properties of 1-(3-carbazol-9-ylphenyl)ethenamine;3-[(1-triphenylen-2-ylethylideneamino)methyl]benzonitrile?
1-(3-carbazol-9-ylphenyl)ethenamine;3-[(1-triphenylen-2-ylethylideneamino)methyl]benzonitrile has a molecular weight of 668.84 g/mol, XLogP of 11.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-carbazol-9-ylphenyl)ethenamine;3-[(1-triphenylen-2-ylethylideneamino)methyl]benzonitrile is sourced from PubChem (CID 153329246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).