2-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-5-yl)-4-(5-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-6-(2-phenylphenyl)-1,3,5-triazine

C58H37N3O — CID 176587218

About 2-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-5-yl)-4-(5-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-6-(2-phenylphenyl)-1,3,5-triazine

2-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-5-yl)-4-(5-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-6-(2-phenylphenyl)-1,3,5-triazine (PubChem CID 176587218) has the molecular formula C58H37N3O and a molecular weight of 791.95 g/mol. Its IUPAC name is 2-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-5-yl)-4-(5-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-6-(2-phenylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-5-yl)-4-(5-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-6-(2-phenylphenyl)-1,3,5-triazine
• PubChem CID: 176587218
• Molecular Formula: C58H37N3O
• Molecular Weight: 791.95 g/mol
• Exact Mass: 791.29
• IUPAC Name: 2-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-5-yl)-4-(5-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-6-(2-phenylphenyl)-1,3,5-triazine
• SMILES: CC1(C)c2ccccc2-c2c1cc(-c1nc(-c3ccc4ccc5ccc6c7ccccc7ccc6c5c4c3)nc(-c3ccccc3-c3ccccc3)n1)c1c2oc2ccccc21
• InChI: InChI=1S/C58H37N3O/c1-58(2)48-22-12-10-20-44(48)53-49(58)33-47(52-45-21-11-13-23-50(45)62-54(52)53)57-60-55(59-56(61-57)43-19-9-8-18-40(43)34-14-4-3-5-15-34)38-27-25-36-24-26-37-29-30-41-39-17-7-6-16-35(39)28-31-42(41)51(37)46(36)32-38/h3-33H,1-2H3
• InChIKey: VLGJKALFOOHBHB-UHFFFAOYSA-N
• XLogP: 15.36
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.95
LogP ≤ 5	15.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-5-yl)-4-(5-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-6-(2-phenylphenyl)-1,3,5-triazine?

The IUPAC name of 2-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-5-yl)-4-(5-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-6-(2-phenylphenyl)-1,3,5-triazine (CID 176587218) is 2-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-5-yl)-4-(5-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-6-(2-phenylphenyl)-1,3,5-triazine.

What is the SMILES notation for 2-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-5-yl)-4-(5-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-6-(2-phenylphenyl)-1,3,5-triazine?

The canonical SMILES for 2-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-5-yl)-4-(5-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-6-(2-phenylphenyl)-1,3,5-triazine is CC1(C)c2ccccc2-c2c1cc(-c1nc(-c3ccc4ccc5ccc6c7ccccc7ccc6c5c4c3)nc(-c3ccccc3-c3ccccc3)n1)c1c2oc2ccccc21.

What is the InChIKey of 2-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-5-yl)-4-(5-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-6-(2-phenylphenyl)-1,3,5-triazine?

The InChIKey is VLGJKALFOOHBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H37N3O/c1-58(2)48-22-12-10-20-44(48)53-49(58)33-47(52-45-21-11-13-23-50(45)62-54(52)53)57-60-55(59-56(61-57)43-19-9-8-18-40(43)34-14-4-3-5-15-34)38-27-25-36-24-26-37-29-30-41-39-17-7-6-16-35(39)28-31-42(41)51(37)46(36)32-38/h3-33H,1-2H3.

What are the key properties of 2-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-5-yl)-4-(5-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-6-(2-phenylphenyl)-1,3,5-triazine?

2-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-5-yl)-4-(5-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-6-(2-phenylphenyl)-1,3,5-triazine has a molecular weight of 791.95 g/mol, XLogP of 15.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-5-yl)-4-(5-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-6-(2-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 176587218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).