2-(9,9-dimethylfluoren-2-yl)-4-[4-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]phenyl]-6-phenyl-1,3,5-triazine

C58H39N3 — CID 137393281

About 2-(9,9-dimethylfluoren-2-yl)-4-[4-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]phenyl]-6-phenyl-1,3,5-triazine

2-(9,9-dimethylfluoren-2-yl)-4-[4-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]phenyl]-6-phenyl-1,3,5-triazine (PubChem CID 137393281) has the molecular formula C58H39N3 and a molecular weight of 777.97 g/mol. Its IUPAC name is 2-(9,9-dimethylfluoren-2-yl)-4-[4-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]phenyl]-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(9,9-dimethylfluoren-2-yl)-4-[4-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]phenyl]-6-phenyl-1,3,5-triazine
• PubChem CID: 137393281
• Molecular Formula: C58H39N3
• Molecular Weight: 777.97 g/mol
• Exact Mass: 777.31
• IUPAC Name: 2-(9,9-dimethylfluoren-2-yl)-4-[4-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]phenyl]-6-phenyl-1,3,5-triazine
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5ccc(-c6cc7c8ccccc8c8ccccc8c7c7ccccc67)cc5)cc4)n3)cc21
• InChI: InChI=1S/C58H39N3/c1-58(2)52-23-13-12-20-46(52)47-33-32-41(34-53(47)58)57-60-55(39-14-4-3-5-15-39)59-56(61-57)40-30-26-37(27-31-40)36-24-28-38(29-25-36)50-35-51-44-18-7-6-16-42(44)43-17-8-10-21-48(43)54(51)49-22-11-9-19-45(49)50/h3-35H,1-2H3
• InChIKey: XDKSPOBZMAKCCD-UHFFFAOYSA-N
• XLogP: 15.13
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.97
LogP ≤ 5	15.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(9,9-dimethylfluoren-2-yl)-4-[4-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]phenyl]-6-phenyl-1,3,5-triazine?

The IUPAC name of 2-(9,9-dimethylfluoren-2-yl)-4-[4-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]phenyl]-6-phenyl-1,3,5-triazine (CID 137393281) is 2-(9,9-dimethylfluoren-2-yl)-4-[4-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]phenyl]-6-phenyl-1,3,5-triazine.

What is the SMILES notation for 2-(9,9-dimethylfluoren-2-yl)-4-[4-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]phenyl]-6-phenyl-1,3,5-triazine?

The canonical SMILES for 2-(9,9-dimethylfluoren-2-yl)-4-[4-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]phenyl]-6-phenyl-1,3,5-triazine is CC1(C)c2ccccc2-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5ccc(-c6cc7c8ccccc8c8ccccc8c7c7ccccc67)cc5)cc4)n3)cc21.

What is the InChIKey of 2-(9,9-dimethylfluoren-2-yl)-4-[4-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]phenyl]-6-phenyl-1,3,5-triazine?

The InChIKey is XDKSPOBZMAKCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H39N3/c1-58(2)52-23-13-12-20-46(52)47-33-32-41(34-53(47)58)57-60-55(39-14-4-3-5-15-39)59-56(61-57)40-30-26-37(27-31-40)36-24-28-38(29-25-36)50-35-51-44-18-7-6-16-42(44)43-17-8-10-21-48(43)54(51)49-22-11-9-19-45(49)50/h3-35H,1-2H3.

What are the key properties of 2-(9,9-dimethylfluoren-2-yl)-4-[4-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]phenyl]-6-phenyl-1,3,5-triazine?

2-(9,9-dimethylfluoren-2-yl)-4-[4-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]phenyl]-6-phenyl-1,3,5-triazine has a molecular weight of 777.97 g/mol, XLogP of 15.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(9,9-dimethylfluoren-2-yl)-4-[4-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]phenyl]-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 137393281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).