2-(6-methylcyclohexa-1,3-diene-1-carboximidoyl)-N-[[3-(3-phenyl-[1]benzothiolo[2,3-a]carbazol-12-yl)phenyl]methyl]aniline

C45H35N3S — CID 121323062

About 2-(6-methylcyclohexa-1,3-diene-1-carboximidoyl)-N-[[3-(3-phenyl-[1]benzothiolo[2,3-a]carbazol-12-yl)phenyl]methyl]aniline

2-(6-methylcyclohexa-1,3-diene-1-carboximidoyl)-N-[[3-(3-phenyl-[1]benzothiolo[2,3-a]carbazol-12-yl)phenyl]methyl]aniline (PubChem CID 121323062) has the molecular formula C45H35N3S and a molecular weight of 649.86 g/mol. Its IUPAC name is 2-(6-methylcyclohexa-1,3-diene-1-carboximidoyl)-N-[[3-(3-phenyl-[1]benzothiolo[2,3-a]carbazol-12-yl)phenyl]methyl]aniline.

Molecular Properties

• Compound Name: 2-(6-methylcyclohexa-1,3-diene-1-carboximidoyl)-N-[[3-(3-phenyl-[1]benzothiolo[2,3-a]carbazol-12-yl)phenyl]methyl]aniline
• PubChem CID: 121323062
• Molecular Formula: C45H35N3S
• Molecular Weight: 649.86 g/mol
• Exact Mass: 649.26
• IUPAC Name: 2-(6-methylcyclohexa-1,3-diene-1-carboximidoyl)-N-[[3-(3-phenyl-[1]benzothiolo[2,3-a]carbazol-12-yl)phenyl]methyl]aniline
• SMILES: [H]/N=C(\C1=CC=CCC1C)c1ccccc1NCc1cccc(-n2c3ccc(-c4ccccc4)cc3c3ccc4c5ccccc5sc4c32)c1
• InChI: InChI=1S/C45H35N3S/c1-29-12-5-6-17-34(29)43(46)38-19-7-9-20-40(38)47-28-30-13-11-16-33(26-30)48-41-25-22-32(31-14-3-2-4-15-31)27-39(41)36-23-24-37-35-18-8-10-21-42(35)49-45(37)44(36)48/h2-11,13-27,29,46-47H,12,28H2,1H3/b46-43+
• InChIKey: BCRQDIMIBPPELN-JSQTYGKOSA-N
• XLogP: 12.32
• TPSA: 40.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.86
LogP ≤ 5	12.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(6-methylcyclohexa-1,3-diene-1-carboximidoyl)-N-[[3-(3-phenyl-[1]benzothiolo[2,3-a]carbazol-12-yl)phenyl]methyl]aniline?

The IUPAC name of 2-(6-methylcyclohexa-1,3-diene-1-carboximidoyl)-N-[[3-(3-phenyl-[1]benzothiolo[2,3-a]carbazol-12-yl)phenyl]methyl]aniline (CID 121323062) is 2-(6-methylcyclohexa-1,3-diene-1-carboximidoyl)-N-[[3-(3-phenyl-[1]benzothiolo[2,3-a]carbazol-12-yl)phenyl]methyl]aniline.

What is the SMILES notation for 2-(6-methylcyclohexa-1,3-diene-1-carboximidoyl)-N-[[3-(3-phenyl-[1]benzothiolo[2,3-a]carbazol-12-yl)phenyl]methyl]aniline?

The canonical SMILES for 2-(6-methylcyclohexa-1,3-diene-1-carboximidoyl)-N-[[3-(3-phenyl-[1]benzothiolo[2,3-a]carbazol-12-yl)phenyl]methyl]aniline is [H]/N=C(\C1=CC=CCC1C)c1ccccc1NCc1cccc(-n2c3ccc(-c4ccccc4)cc3c3ccc4c5ccccc5sc4c32)c1.

What is the InChIKey of 2-(6-methylcyclohexa-1,3-diene-1-carboximidoyl)-N-[[3-(3-phenyl-[1]benzothiolo[2,3-a]carbazol-12-yl)phenyl]methyl]aniline?

The InChIKey is BCRQDIMIBPPELN-JSQTYGKOSA-N. The full InChI is InChI=1S/C45H35N3S/c1-29-12-5-6-17-34(29)43(46)38-19-7-9-20-40(38)47-28-30-13-11-16-33(26-30)48-41-25-22-32(31-14-3-2-4-15-31)27-39(41)36-23-24-37-35-18-8-10-21-42(35)49-45(37)44(36)48/h2-11,13-27,29,46-47H,12,28H2,1H3/b46-43+.

What are the key properties of 2-(6-methylcyclohexa-1,3-diene-1-carboximidoyl)-N-[[3-(3-phenyl-[1]benzothiolo[2,3-a]carbazol-12-yl)phenyl]methyl]aniline?

2-(6-methylcyclohexa-1,3-diene-1-carboximidoyl)-N-[[3-(3-phenyl-[1]benzothiolo[2,3-a]carbazol-12-yl)phenyl]methyl]aniline has a molecular weight of 649.86 g/mol, XLogP of 12.32, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-methylcyclohexa-1,3-diene-1-carboximidoyl)-N-[[3-(3-phenyl-[1]benzothiolo[2,3-a]carbazol-12-yl)phenyl]methyl]aniline is sourced from PubChem (CID 121323062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).