N-[amino-[4-(3-cyanophenyl)phenyl]methylidene]-4-(3-cyanophenyl)-2-(12-phenylindolo[3,2-c]carbazol-5-yl)benzenecarboximidamide

C52H33N7 — CID 170133419

About N-[amino-[4-(3-cyanophenyl)phenyl]methylidene]-4-(3-cyanophenyl)-2-(12-phenylindolo[3,2-c]carbazol-5-yl)benzenecarboximidamide

N-[amino-[4-(3-cyanophenyl)phenyl]methylidene]-4-(3-cyanophenyl)-2-(12-phenylindolo[3,2-c]carbazol-5-yl)benzenecarboximidamide (PubChem CID 170133419) has the molecular formula C52H33N7 and a molecular weight of 755.88 g/mol. Its IUPAC name is N-[amino-[4-(3-cyanophenyl)phenyl]methylidene]-4-(3-cyanophenyl)-2-(12-phenylindolo[3,2-c]carbazol-5-yl)benzenecarboximidamide.

Molecular Properties

• Compound Name: N-[amino-[4-(3-cyanophenyl)phenyl]methylidene]-4-(3-cyanophenyl)-2-(12-phenylindolo[3,2-c]carbazol-5-yl)benzenecarboximidamide
• PubChem CID: 170133419
• Molecular Formula: C52H33N7
• Molecular Weight: 755.88 g/mol
• Exact Mass: 755.28
• IUPAC Name: N-[amino-[4-(3-cyanophenyl)phenyl]methylidene]-4-(3-cyanophenyl)-2-(12-phenylindolo[3,2-c]carbazol-5-yl)benzenecarboximidamide
• SMILES: [H]/N=C(\N=C(/N)c1ccc(-c2cccc(C#N)c2)cc1)c1ccc(-c2cccc(C#N)c2)cc1-n1c2ccccc2c2c1ccc1c3ccccc3n(-c3ccccc3)c12
• InChI: InChI=1S/C52H33N7/c53-31-33-10-8-12-37(28-33)35-20-22-36(23-21-35)51(55)57-52(56)44-25-24-39(38-13-9-11-34(29-38)32-54)30-48(44)59-46-19-7-5-17-43(46)49-47(59)27-26-42-41-16-4-6-18-45(41)58(50(42)49)40-14-2-1-3-15-40/h1-30H,(H3,55,56,57)
• InChIKey: YJGVAXBXKZMDBY-UHFFFAOYSA-N
• XLogP: 11.69
• TPSA: 119.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.88
LogP ≤ 5	11.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[amino-[4-(3-cyanophenyl)phenyl]methylidene]-4-(3-cyanophenyl)-2-(12-phenylindolo[3,2-c]carbazol-5-yl)benzenecarboximidamide?

The IUPAC name of N-[amino-[4-(3-cyanophenyl)phenyl]methylidene]-4-(3-cyanophenyl)-2-(12-phenylindolo[3,2-c]carbazol-5-yl)benzenecarboximidamide (CID 170133419) is N-[amino-[4-(3-cyanophenyl)phenyl]methylidene]-4-(3-cyanophenyl)-2-(12-phenylindolo[3,2-c]carbazol-5-yl)benzenecarboximidamide.

What is the SMILES notation for N-[amino-[4-(3-cyanophenyl)phenyl]methylidene]-4-(3-cyanophenyl)-2-(12-phenylindolo[3,2-c]carbazol-5-yl)benzenecarboximidamide?

The canonical SMILES for N-[amino-[4-(3-cyanophenyl)phenyl]methylidene]-4-(3-cyanophenyl)-2-(12-phenylindolo[3,2-c]carbazol-5-yl)benzenecarboximidamide is [H]/N=C(\N=C(/N)c1ccc(-c2cccc(C#N)c2)cc1)c1ccc(-c2cccc(C#N)c2)cc1-n1c2ccccc2c2c1ccc1c3ccccc3n(-c3ccccc3)c12.

What is the InChIKey of N-[amino-[4-(3-cyanophenyl)phenyl]methylidene]-4-(3-cyanophenyl)-2-(12-phenylindolo[3,2-c]carbazol-5-yl)benzenecarboximidamide?

The InChIKey is YJGVAXBXKZMDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H33N7/c53-31-33-10-8-12-37(28-33)35-20-22-36(23-21-35)51(55)57-52(56)44-25-24-39(38-13-9-11-34(29-38)32-54)30-48(44)59-46-19-7-5-17-43(46)49-47(59)27-26-42-41-16-4-6-18-45(41)58(50(42)49)40-14-2-1-3-15-40/h1-30H,(H3,55,56,57).

What are the key properties of N-[amino-[4-(3-cyanophenyl)phenyl]methylidene]-4-(3-cyanophenyl)-2-(12-phenylindolo[3,2-c]carbazol-5-yl)benzenecarboximidamide?

N-[amino-[4-(3-cyanophenyl)phenyl]methylidene]-4-(3-cyanophenyl)-2-(12-phenylindolo[3,2-c]carbazol-5-yl)benzenecarboximidamide has a molecular weight of 755.88 g/mol, XLogP of 11.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[amino-[4-(3-cyanophenyl)phenyl]methylidene]-4-(3-cyanophenyl)-2-(12-phenylindolo[3,2-c]carbazol-5-yl)benzenecarboximidamide is sourced from PubChem (CID 170133419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).