5-[9-(4-naphthalen-1-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-8-yl]benzo[b]carbazole

C59H34N4O — CID 166699579

About 5-[9-(4-naphthalen-1-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-8-yl]benzo[b]carbazole

5-[9-(4-naphthalen-1-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-8-yl]benzo[b]carbazole (PubChem CID 166699579) has the molecular formula C59H34N4O and a molecular weight of 814.95 g/mol. Its IUPAC name is 5-[9-(4-naphthalen-1-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-8-yl]benzo[b]carbazole.

Molecular Properties

• Compound Name: 5-[9-(4-naphthalen-1-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-8-yl]benzo[b]carbazole
• PubChem CID: 166699579
• Molecular Formula: C59H34N4O
• Molecular Weight: 814.95 g/mol
• Exact Mass: 814.27
• IUPAC Name: 5-[9-(4-naphthalen-1-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-8-yl]benzo[b]carbazole
• SMILES: c1ccc2cc3c(cc2c1)c1ccccc1n3-c1c(-c2nc(-c3cccc4ccccc34)nc(-c3cc4ccccc4c4ccccc34)n2)ccc2c1oc1ccc3ccccc3c12
• InChI: InChI=1S/C59H34N4O/c1-2-17-38-34-52-49(32-37(38)16-1)45-25-11-12-27-51(45)63(52)55-48(30-29-47-54-42-22-8-4-15-36(42)28-31-53(54)64-56(47)55)58-60-57(46-26-13-19-35-14-3-6-20-40(35)46)61-59(62-58)50-33-39-18-5-7-21-41(39)43-23-9-10-24-44(43)50/h1-34H
• InChIKey: SCWUCZZYHAUKBO-UHFFFAOYSA-N
• XLogP: 15.64
• TPSA: 56.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.95
LogP ≤ 5	15.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[9-(4-naphthalen-1-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-8-yl]benzo[b]carbazole?

The IUPAC name of 5-[9-(4-naphthalen-1-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-8-yl]benzo[b]carbazole (CID 166699579) is 5-[9-(4-naphthalen-1-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-8-yl]benzo[b]carbazole.

What is the SMILES notation for 5-[9-(4-naphthalen-1-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-8-yl]benzo[b]carbazole?

The canonical SMILES for 5-[9-(4-naphthalen-1-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-8-yl]benzo[b]carbazole is c1ccc2cc3c(cc2c1)c1ccccc1n3-c1c(-c2nc(-c3cccc4ccccc34)nc(-c3cc4ccccc4c4ccccc34)n2)ccc2c1oc1ccc3ccccc3c12.

What is the InChIKey of 5-[9-(4-naphthalen-1-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-8-yl]benzo[b]carbazole?

The InChIKey is SCWUCZZYHAUKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H34N4O/c1-2-17-38-34-52-49(32-37(38)16-1)45-25-11-12-27-51(45)63(52)55-48(30-29-47-54-42-22-8-4-15-36(42)28-31-53(54)64-56(47)55)58-60-57(46-26-13-19-35-14-3-6-20-40(35)46)61-59(62-58)50-33-39-18-5-7-21-41(39)43-23-9-10-24-44(43)50/h1-34H.

What are the key properties of 5-[9-(4-naphthalen-1-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-8-yl]benzo[b]carbazole?

5-[9-(4-naphthalen-1-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-8-yl]benzo[b]carbazole has a molecular weight of 814.95 g/mol, XLogP of 15.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[9-(4-naphthalen-1-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-8-yl]benzo[b]carbazole is sourced from PubChem (CID 166699579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).