aniline;N-[1-[4-methyl-5-(8-methyl-14-azatricyclo[8.3.1.02,7]tetradeca-1(13),2,4,6,9,11-hexaen-9-yl)cyclohexa-1,5-dien-1-yl]ethylidene]-N'-(1-phenylethenyl)benzenecarboximidamide

C44H42N4 — CID 142477067

IUPACaniline;N-[1-[4-methyl-5-(8-methyl-14-azatricyclo[8.3.1.02,7]tetradeca-1(13),2,4,6,9,11-hexaen-9-yl)cyclohexa-1,5-dien-1-yl]ethylidene]-N'-(1-phenylethenyl)benzenecarboximidamide
SMILESC=C(/N=C(/N=C(\C)C1=CCC(C)C(C2=C3C=CC=C(N3)c3ccccc3C2C)=C1)c1ccccc1)c1ccccc1.Nc1ccccc1
InChIInChI=1S/C38H35N3.C6H7N/c1-25-22-23-31(24-34(25)37-26(2)32-18-11-12-19-33(32)35-20-13-21-36(37)41-35)28(4)40-38(30-16-9-6-10-17-30)39-27(3)29-14-7-5-8-15-29;7-6-4-2-1-3-5-6/h5-21,23-26,41H,3,22H2,1-2,4H3;1-5H,7H2/b39-38+,40-28+;
InChIKeyMWBJTLQXZABZLL-IMNZLNOESA-N
MW626.85 g/mol
LogP10.30
Rot. Bonds5

About aniline;N-[1-[4-methyl-5-(8-methyl-14-azatricyclo[8.3.1.02,7]tetradeca-1(13),2,4,6,9,11-hexaen-9-yl)cyclohexa-1,5-dien-1-yl]ethylidene]-N'-(1-phenylethenyl)benzenecarboximidamide

aniline;N-[1-[4-methyl-5-(8-methyl-14-azatricyclo[8.3.1.02,7]tetradeca-1(13),2,4,6,9,11-hexaen-9-yl)cyclohexa-1,5-dien-1-yl]ethylidene]-N'-(1-phenylethenyl)benzenecarboximidamide (PubChem CID 142477067) has the molecular formula C44H42N4 and a molecular weight of 626.85 g/mol. Its IUPAC name is aniline;N-[1-[4-methyl-5-(8-methyl-14-azatricyclo[8.3.1.02,7]tetradeca-1(13),2,4,6,9,11-hexaen-9-yl)cyclohexa-1,5-dien-1-yl]ethylidene]-N'-(1-phenylethenyl)benzenecarboximidamide.

Molecular Properties

Compound Nameaniline;N-[1-[4-methyl-5-(8-methyl-14-azatricyclo[8.3.1.02,7]tetradeca-1(13),2,4,6,9,11-hexaen-9-yl)cyclohexa-1,5-dien-1-yl]ethylidene]-N'-(1-phenylethenyl)benzenecarboximidamide
PubChem CID142477067
Molecular FormulaC44H42N4
Molecular Weight626.85 g/mol
Exact Mass626.34
IUPAC Nameaniline;N-[1-[4-methyl-5-(8-methyl-14-azatricyclo[8.3.1.02,7]tetradeca-1(13),2,4,6,9,11-hexaen-9-yl)cyclohexa-1,5-dien-1-yl]ethylidene]-N'-(1-phenylethenyl)benzenecarboximidamide
SMILESC=C(/N=C(/N=C(\C)C1=CCC(C)C(C2=C3C=CC=C(N3)c3ccccc3C2C)=C1)c1ccccc1)c1ccccc1.Nc1ccccc1
InChIInChI=1S/C38H35N3.C6H7N/c1-25-22-23-31(24-34(25)37-26(2)32-18-11-12-19-33(32)35-20-13-21-36(37)41-35)28(4)40-38(30-16-9-6-10-17-30)39-27(3)29-14-7-5-8-15-29;7-6-4-2-1-3-5-6/h5-21,23-26,41H,3,22H2,1-2,4H3;1-5H,7H2/b39-38+,40-28+;
InChIKeyMWBJTLQXZABZLL-IMNZLNOESA-N
XLogP10.30
TPSA62.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.85
LogP ≤ 510.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze aniline;N-[1-[4-methyl-5-(8-methyl-14-azatricyclo[8.3.1.02,7]tetradeca-1(13),2,4,6,9,11-hexaen-9-yl)cyclohexa-1,5-dien-1-yl]ethylidene]-N'-(1-phenylethenyl)benzenecarboximidamide with MolForge

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Related Compounds

8-methyl-9-(2-methylphenyl)-14-azatricyclo[8.3.1.02,7]tetradeca-1(13),2,4,6,9,11-hexaene
CID 166711235
N-[1-[(12R)-12-methyl-12H-indeno[2,1-a]carbazol-11-yl]ethylidene]-N'-(1-phenylethenyl)benzenecarboximidamide
CID 147214365
N'-(1-phenylethenyl)-N-(1-phenylethylidene)-4-(2,3,4,5-tetraphenylphenyl)benzenecarboximidamide
CID 170118544
3-[(2Z)-1-amino-2-phenyl-2-(3-phenyl-2H-isoquinolin-1-ylidene)ethyl]-N-[1-(4-methylcyclohexa-1,3-dien-1-yl)ethylidene]-N'-[1-(4-methylphenyl)ethenyl]benzenecarboximidamide
CID 145313153
4-dibenzothiophen-1-yl-N-(1-phenylethylidene)-N'-[1-[4-(9,9'-spirobi[fluorene]-3-yl)phenyl]ethenyl]benzenecarboximidamide
CID 163992716
N-[1-[6-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)spiro[1,2-dihydrofluorene-9,9'-fluorene]-3-yl]ethylidene]-N'-(1-phenylethenyl)cyclohexa-1,5-diene-1-carboximidamide
CID 146477853
N'-[C-phenyl-N-(1-phenylethenyl)carbonimidoyl]spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-1'-carboximidamide
CID 155112429
N'-[1-[3-[3-[4-(4-methylcyclohexa-1,5-dien-1-yl)-6-[(4S)-4-methylcyclohexa-1,5-dien-1-yl]-2-pyridinyl]phenyl]-5-phenylphenyl]ethenyl]-N-(1-phenylethylidene)benzenecarboximidamide
CID 144906509
1-[(3S)-3,5-diphenylcyclohexa-1,5-dien-1-yl]-N-(1-phenylethenyl)ethanimine
CID 167072490
N'-[1-(4-phenylphenyl)ethenyl]-N-[1-(4-phenylphenyl)ethylidene]-3-triphenylen-2-ylbenzenecarboximidamide
CID 167132034
1-(9,9-diphenylfluoren-4-yl)-N-(1-phenylethenyl)ethanimine
CID 178165620
N'-[1-[3-(3,4-dimethylphenyl)phenyl]ethenyl]-N-(1-phenylethylidene)benzenecarboximidamide
CID 155691013

Frequently Asked Questions

What is the IUPAC name of aniline;N-[1-[4-methyl-5-(8-methyl-14-azatricyclo[8.3.1.02,7]tetradeca-1(13),2,4,6,9,11-hexaen-9-yl)cyclohexa-1,5-dien-1-yl]ethylidene]-N'-(1-phenylethenyl)benzenecarboximidamide?
The IUPAC name of aniline;N-[1-[4-methyl-5-(8-methyl-14-azatricyclo[8.3.1.02,7]tetradeca-1(13),2,4,6,9,11-hexaen-9-yl)cyclohexa-1,5-dien-1-yl]ethylidene]-N'-(1-phenylethenyl)benzenecarboximidamide (CID 142477067) is aniline;N-[1-[4-methyl-5-(8-methyl-14-azatricyclo[8.3.1.02,7]tetradeca-1(13),2,4,6,9,11-hexaen-9-yl)cyclohexa-1,5-dien-1-yl]ethylidene]-N'-(1-phenylethenyl)benzenecarboximidamide.
What is the SMILES notation for aniline;N-[1-[4-methyl-5-(8-methyl-14-azatricyclo[8.3.1.02,7]tetradeca-1(13),2,4,6,9,11-hexaen-9-yl)cyclohexa-1,5-dien-1-yl]ethylidene]-N'-(1-phenylethenyl)benzenecarboximidamide?
The canonical SMILES for aniline;N-[1-[4-methyl-5-(8-methyl-14-azatricyclo[8.3.1.02,7]tetradeca-1(13),2,4,6,9,11-hexaen-9-yl)cyclohexa-1,5-dien-1-yl]ethylidene]-N'-(1-phenylethenyl)benzenecarboximidamide is C=C(/N=C(/N=C(\C)C1=CCC(C)C(C2=C3C=CC=C(N3)c3ccccc3C2C)=C1)c1ccccc1)c1ccccc1.Nc1ccccc1.
What is the InChIKey of aniline;N-[1-[4-methyl-5-(8-methyl-14-azatricyclo[8.3.1.02,7]tetradeca-1(13),2,4,6,9,11-hexaen-9-yl)cyclohexa-1,5-dien-1-yl]ethylidene]-N'-(1-phenylethenyl)benzenecarboximidamide?
The InChIKey is MWBJTLQXZABZLL-IMNZLNOESA-N. The full InChI is InChI=1S/C38H35N3.C6H7N/c1-25-22-23-31(24-34(25)37-26(2)32-18-11-12-19-33(32)35-20-13-21-36(37)41-35)28(4)40-38(30-16-9-6-10-17-30)39-27(3)29-14-7-5-8-15-29;7-6-4-2-1-3-5-6/h5-21,23-26,41H,3,22H2,1-2,4H3;1-5H,7H2/b39-38+,40-28+;.
What are the key properties of aniline;N-[1-[4-methyl-5-(8-methyl-14-azatricyclo[8.3.1.02,7]tetradeca-1(13),2,4,6,9,11-hexaen-9-yl)cyclohexa-1,5-dien-1-yl]ethylidene]-N'-(1-phenylethenyl)benzenecarboximidamide?
aniline;N-[1-[4-methyl-5-(8-methyl-14-azatricyclo[8.3.1.02,7]tetradeca-1(13),2,4,6,9,11-hexaen-9-yl)cyclohexa-1,5-dien-1-yl]ethylidene]-N'-(1-phenylethenyl)benzenecarboximidamide has a molecular weight of 626.85 g/mol, XLogP of 10.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;N-[1-[4-methyl-5-(8-methyl-14-azatricyclo[8.3.1.02,7]tetradeca-1(13),2,4,6,9,11-hexaen-9-yl)cyclohexa-1,5-dien-1-yl]ethylidene]-N'-(1-phenylethenyl)benzenecarboximidamide is sourced from PubChem (CID 142477067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).