2-(9,9-dimethylfluoren-3-yl)-4-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenyl-1,3,5-triazine

C59H40N6 — CID 165150998

About 2-(9,9-dimethylfluoren-3-yl)-4-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenyl-1,3,5-triazine

2-(9,9-dimethylfluoren-3-yl)-4-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenyl-1,3,5-triazine (PubChem CID 165150998) has the molecular formula C59H40N6 and a molecular weight of 833.01 g/mol. Its IUPAC name is 2-(9,9-dimethylfluoren-3-yl)-4-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(9,9-dimethylfluoren-3-yl)-4-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenyl-1,3,5-triazine
• PubChem CID: 165150998
• Molecular Formula: C59H40N6
• Molecular Weight: 833.01 g/mol
• Exact Mass: 832.33
• IUPAC Name: 2-(9,9-dimethylfluoren-3-yl)-4-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenyl-1,3,5-triazine
• SMILES: CC1(C)c2ccccc2-c2cc(-c3nc(-c4ccccc4)nc(-c4ccc5c(c4)C4c6ccccc6C5c5cc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)ccc54)n3)ccc21
• InChI: InChI=1S/C59H40N6/c1-59(2)49-25-15-14-22-41(49)46-32-40(28-31-50(46)59)58-64-55(37-20-10-5-11-21-37)63-57(65-58)39-27-30-45-48(34-39)52-43-24-13-12-23-42(43)51(45)47-33-38(26-29-44(47)52)56-61-53(35-16-6-3-7-17-35)60-54(62-56)36-18-8-4-9-19-36/h3-34,51-52H,1-2H3
• InChIKey: TUUPQVXXOSWLLF-UHFFFAOYSA-N
• XLogP: 13.35
• TPSA: 77.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.01
LogP ≤ 5	13.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(9,9-dimethylfluoren-3-yl)-4-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenyl-1,3,5-triazine?

The IUPAC name of 2-(9,9-dimethylfluoren-3-yl)-4-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenyl-1,3,5-triazine (CID 165150998) is 2-(9,9-dimethylfluoren-3-yl)-4-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenyl-1,3,5-triazine.

What is the SMILES notation for 2-(9,9-dimethylfluoren-3-yl)-4-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenyl-1,3,5-triazine?

The canonical SMILES for 2-(9,9-dimethylfluoren-3-yl)-4-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenyl-1,3,5-triazine is CC1(C)c2ccccc2-c2cc(-c3nc(-c4ccccc4)nc(-c4ccc5c(c4)C4c6ccccc6C5c5cc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)ccc54)n3)ccc21.

What is the InChIKey of 2-(9,9-dimethylfluoren-3-yl)-4-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenyl-1,3,5-triazine?

The InChIKey is TUUPQVXXOSWLLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H40N6/c1-59(2)49-25-15-14-22-41(49)46-32-40(28-31-50(46)59)58-64-55(37-20-10-5-11-21-37)63-57(65-58)39-27-30-45-48(34-39)52-43-24-13-12-23-42(43)51(45)47-33-38(26-29-44(47)52)56-61-53(35-16-6-3-7-17-35)60-54(62-56)36-18-8-4-9-19-36/h3-34,51-52H,1-2H3.

What are the key properties of 2-(9,9-dimethylfluoren-3-yl)-4-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenyl-1,3,5-triazine?

2-(9,9-dimethylfluoren-3-yl)-4-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenyl-1,3,5-triazine has a molecular weight of 833.01 g/mol, XLogP of 13.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(9,9-dimethylfluoren-3-yl)-4-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 165150998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).