9-[4-[6-[3-[(1Z)-buta-1,3-dienyl]-2-methylindol-1-yl]dibenzofuran-2-yl]-6-phenyl-1,3,5-triazin-2-yl]carbazole

C46H31N5O — CID 170124774

About 9-[4-[6-[3-[(1Z)-buta-1,3-dienyl]-2-methylindol-1-yl]dibenzofuran-2-yl]-6-phenyl-1,3,5-triazin-2-yl]carbazole

9-[4-[6-[3-[(1Z)-buta-1,3-dienyl]-2-methylindol-1-yl]dibenzofuran-2-yl]-6-phenyl-1,3,5-triazin-2-yl]carbazole (PubChem CID 170124774) has the molecular formula C46H31N5O and a molecular weight of 669.79 g/mol. Its IUPAC name is 9-[4-[6-[3-[(1Z)-buta-1,3-dienyl]-2-methylindol-1-yl]dibenzofuran-2-yl]-6-phenyl-1,3,5-triazin-2-yl]carbazole.

Molecular Properties

• Compound Name: 9-[4-[6-[3-[(1Z)-buta-1,3-dienyl]-2-methylindol-1-yl]dibenzofuran-2-yl]-6-phenyl-1,3,5-triazin-2-yl]carbazole
• PubChem CID: 170124774
• Molecular Formula: C46H31N5O
• Molecular Weight: 669.79 g/mol
• Exact Mass: 669.25
• IUPAC Name: 9-[4-[6-[3-[(1Z)-buta-1,3-dienyl]-2-methylindol-1-yl]dibenzofuran-2-yl]-6-phenyl-1,3,5-triazin-2-yl]carbazole
• SMILES: C=C/C=C\c1c(C)n(-c2cccc3c2oc2ccc(-c4nc(-c5ccccc5)nc(-n5c6ccccc6c6ccccc65)n4)cc23)c2ccccc12
• InChI: InChI=1S/C46H31N5O/c1-3-4-17-32-29(2)50(38-22-11-8-18-33(32)38)41-25-14-21-36-37-28-31(26-27-42(37)52-43(36)41)45-47-44(30-15-6-5-7-16-30)48-46(49-45)51-39-23-12-9-19-34(39)35-20-10-13-24-40(35)51/h3-28H,1H2,2H3/b17-4-
• InChIKey: ZKHVXCJLFMYVFA-INGKJJEOSA-N
• XLogP: 11.65
• TPSA: 61.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.79
LogP ≤ 5	11.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[4-[6-[3-[(1Z)-buta-1,3-dienyl]-2-methylindol-1-yl]dibenzofuran-2-yl]-6-phenyl-1,3,5-triazin-2-yl]carbazole?

The IUPAC name of 9-[4-[6-[3-[(1Z)-buta-1,3-dienyl]-2-methylindol-1-yl]dibenzofuran-2-yl]-6-phenyl-1,3,5-triazin-2-yl]carbazole (CID 170124774) is 9-[4-[6-[3-[(1Z)-buta-1,3-dienyl]-2-methylindol-1-yl]dibenzofuran-2-yl]-6-phenyl-1,3,5-triazin-2-yl]carbazole.

What is the SMILES notation for 9-[4-[6-[3-[(1Z)-buta-1,3-dienyl]-2-methylindol-1-yl]dibenzofuran-2-yl]-6-phenyl-1,3,5-triazin-2-yl]carbazole?

The canonical SMILES for 9-[4-[6-[3-[(1Z)-buta-1,3-dienyl]-2-methylindol-1-yl]dibenzofuran-2-yl]-6-phenyl-1,3,5-triazin-2-yl]carbazole is C=C/C=C\c1c(C)n(-c2cccc3c2oc2ccc(-c4nc(-c5ccccc5)nc(-n5c6ccccc6c6ccccc65)n4)cc23)c2ccccc12.

What is the InChIKey of 9-[4-[6-[3-[(1Z)-buta-1,3-dienyl]-2-methylindol-1-yl]dibenzofuran-2-yl]-6-phenyl-1,3,5-triazin-2-yl]carbazole?

The InChIKey is ZKHVXCJLFMYVFA-INGKJJEOSA-N. The full InChI is InChI=1S/C46H31N5O/c1-3-4-17-32-29(2)50(38-22-11-8-18-33(32)38)41-25-14-21-36-37-28-31(26-27-42(37)52-43(36)41)45-47-44(30-15-6-5-7-16-30)48-46(49-45)51-39-23-12-9-19-34(39)35-20-10-13-24-40(35)51/h3-28H,1H2,2H3/b17-4-.

What are the key properties of 9-[4-[6-[3-[(1Z)-buta-1,3-dienyl]-2-methylindol-1-yl]dibenzofuran-2-yl]-6-phenyl-1,3,5-triazin-2-yl]carbazole?

9-[4-[6-[3-[(1Z)-buta-1,3-dienyl]-2-methylindol-1-yl]dibenzofuran-2-yl]-6-phenyl-1,3,5-triazin-2-yl]carbazole has a molecular weight of 669.79 g/mol, XLogP of 11.65, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[6-[3-[(1Z)-buta-1,3-dienyl]-2-methylindol-1-yl]dibenzofuran-2-yl]-6-phenyl-1,3,5-triazin-2-yl]carbazole is sourced from PubChem (CID 170124774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).