4-(7-naphthalen-2-ylindolo[2,3-b]carbazol-5-yl)-3-[6-phenyl-4-(3-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]aniline

C55H40N6 — CID 163927158

About 4-(7-naphthalen-2-ylindolo[2,3-b]carbazol-5-yl)-3-[6-phenyl-4-(3-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]aniline

4-(7-naphthalen-2-ylindolo[2,3-b]carbazol-5-yl)-3-[6-phenyl-4-(3-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]aniline (PubChem CID 163927158) has the molecular formula C55H40N6 and a molecular weight of 784.97 g/mol. Its IUPAC name is 4-(7-naphthalen-2-ylindolo[2,3-b]carbazol-5-yl)-3-[6-phenyl-4-(3-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]aniline.

Molecular Properties

• Compound Name: 4-(7-naphthalen-2-ylindolo[2,3-b]carbazol-5-yl)-3-[6-phenyl-4-(3-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]aniline
• PubChem CID: 163927158
• Molecular Formula: C55H40N6
• Molecular Weight: 784.97 g/mol
• Exact Mass: 784.33
• IUPAC Name: 4-(7-naphthalen-2-ylindolo[2,3-b]carbazol-5-yl)-3-[6-phenyl-4-(3-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]aniline
• SMILES: Nc1ccc(-n2c3ccccc3c3cc4c5ccccc5n(-c5ccc6ccccc6c5)c4cc32)c(C2NC(c3ccccc3)=NC(c3cccc(-c4ccccc4)c3)N2)c1
• InChI: InChI=1S/C55H40N6/c56-41-27-29-50(47(32-41)55-58-53(37-17-5-2-6-18-37)57-54(59-55)40-21-13-20-38(30-40)35-14-3-1-4-15-35)61-49-25-12-10-23-44(49)46-33-45-43-22-9-11-24-48(43)60(51(45)34-52(46)61)42-28-26-36-16-7-8-19-39(36)31-42/h1-34,54-55,59H,56H2,(H,57,58)
• InChIKey: JRVQWFXAMMFEKR-UHFFFAOYSA-N
• XLogP: 12.62
• TPSA: 72.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.97
LogP ≤ 5	12.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(7-naphthalen-2-ylindolo[2,3-b]carbazol-5-yl)-3-[6-phenyl-4-(3-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]aniline?

The IUPAC name of 4-(7-naphthalen-2-ylindolo[2,3-b]carbazol-5-yl)-3-[6-phenyl-4-(3-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]aniline (CID 163927158) is 4-(7-naphthalen-2-ylindolo[2,3-b]carbazol-5-yl)-3-[6-phenyl-4-(3-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]aniline.

What is the SMILES notation for 4-(7-naphthalen-2-ylindolo[2,3-b]carbazol-5-yl)-3-[6-phenyl-4-(3-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]aniline?

The canonical SMILES for 4-(7-naphthalen-2-ylindolo[2,3-b]carbazol-5-yl)-3-[6-phenyl-4-(3-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]aniline is Nc1ccc(-n2c3ccccc3c3cc4c5ccccc5n(-c5ccc6ccccc6c5)c4cc32)c(C2NC(c3ccccc3)=NC(c3cccc(-c4ccccc4)c3)N2)c1.

What is the InChIKey of 4-(7-naphthalen-2-ylindolo[2,3-b]carbazol-5-yl)-3-[6-phenyl-4-(3-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]aniline?

The InChIKey is JRVQWFXAMMFEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H40N6/c56-41-27-29-50(47(32-41)55-58-53(37-17-5-2-6-18-37)57-54(59-55)40-21-13-20-38(30-40)35-14-3-1-4-15-35)61-49-25-12-10-23-44(49)46-33-45-43-22-9-11-24-48(43)60(51(45)34-52(46)61)42-28-26-36-16-7-8-19-39(36)31-42/h1-34,54-55,59H,56H2,(H,57,58).

What are the key properties of 4-(7-naphthalen-2-ylindolo[2,3-b]carbazol-5-yl)-3-[6-phenyl-4-(3-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]aniline?

4-(7-naphthalen-2-ylindolo[2,3-b]carbazol-5-yl)-3-[6-phenyl-4-(3-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]aniline has a molecular weight of 784.97 g/mol, XLogP of 12.62, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(7-naphthalen-2-ylindolo[2,3-b]carbazol-5-yl)-3-[6-phenyl-4-(3-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]aniline is sourced from PubChem (CID 163927158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).