2-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-5-yl)-4-(10,10-diphenyl-19-pentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaenyl)-6-phenyl-1,3,5-triazine

C63H41N3O — CID 176587134

About 2-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-5-yl)-4-(10,10-diphenyl-19-pentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaenyl)-6-phenyl-1,3,5-triazine

2-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-5-yl)-4-(10,10-diphenyl-19-pentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaenyl)-6-phenyl-1,3,5-triazine (PubChem CID 176587134) has the molecular formula C63H41N3O and a molecular weight of 856.04 g/mol. Its IUPAC name is 2-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-5-yl)-4-(10,10-diphenyl-19-pentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaenyl)-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-5-yl)-4-(10,10-diphenyl-19-pentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaenyl)-6-phenyl-1,3,5-triazine
• PubChem CID: 176587134
• Molecular Formula: C63H41N3O
• Molecular Weight: 856.04 g/mol
• Exact Mass: 855.32
• IUPAC Name: 2-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-5-yl)-4-(10,10-diphenyl-19-pentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaenyl)-6-phenyl-1,3,5-triazine
• SMILES: CC1(C)c2ccccc2-c2c1cc(-c1nc(-c3ccccc3)nc(-c3ccc4ccc5cc6c(cc5c4c3)-c3ccccc3C6(c3ccccc3)c3ccccc3)n1)c1c2oc2ccccc21
• InChI: InChI=1S/C63H41N3O/c1-62(2)51-27-15-13-25-45(51)57-54(62)37-50(56-46-26-14-17-29-55(46)67-58(56)57)61-65-59(39-18-6-3-7-19-39)64-60(66-61)41-33-31-38-30-32-40-35-53-49(36-48(40)47(38)34-41)44-24-12-16-28-52(44)63(53,42-20-8-4-9-21-42)43-22-10-5-11-23-43/h3-37H,1-2H3
• InChIKey: GZUDJQOZHXYCQR-UHFFFAOYSA-N
• XLogP: 15.75
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.04
LogP ≤ 5	15.75
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-(10,10-diphenyl-19-pentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaenyl)-6-phenyl-1,3,5-triazine?

The IUPAC name of 2-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-5-yl)-4-(10,10-diphenyl-19-pentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaenyl)-6-phenyl-1,3,5-triazine (CID 176587134) is 2-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-5-yl)-4-(10,10-diphenyl-19-pentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaenyl)-6-phenyl-1,3,5-triazine.

What is the SMILES notation for 2-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-5-yl)-4-(10,10-diphenyl-19-pentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaenyl)-6-phenyl-1,3,5-triazine?

The canonical SMILES for 2-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-5-yl)-4-(10,10-diphenyl-19-pentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaenyl)-6-phenyl-1,3,5-triazine is CC1(C)c2ccccc2-c2c1cc(-c1nc(-c3ccccc3)nc(-c3ccc4ccc5cc6c(cc5c4c3)-c3ccccc3C6(c3ccccc3)c3ccccc3)n1)c1c2oc2ccccc21.

What is the InChIKey of 2-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-5-yl)-4-(10,10-diphenyl-19-pentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaenyl)-6-phenyl-1,3,5-triazine?

The InChIKey is GZUDJQOZHXYCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H41N3O/c1-62(2)51-27-15-13-25-45(51)57-54(62)37-50(56-46-26-14-17-29-55(46)67-58(56)57)61-65-59(39-18-6-3-7-19-39)64-60(66-61)41-33-31-38-30-32-40-35-53-49(36-48(40)47(38)34-41)44-24-12-16-28-52(44)63(53,42-20-8-4-9-21-42)43-22-10-5-11-23-43/h3-37H,1-2H3.

What are the key properties of 2-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-5-yl)-4-(10,10-diphenyl-19-pentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaenyl)-6-phenyl-1,3,5-triazine?

2-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-5-yl)-4-(10,10-diphenyl-19-pentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaenyl)-6-phenyl-1,3,5-triazine has a molecular weight of 856.04 g/mol, XLogP of 15.75, 5 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-(10,10-diphenyl-19-pentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaenyl)-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 176587134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).