2-fluoranthen-2-yl-4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[5-(5-methylthiophen-2-yl)thiophen-2-yl]pyrimidine

C59H60N2S2 — CID 118345757

About 2-fluoranthen-2-yl-4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[5-(5-methylthiophen-2-yl)thiophen-2-yl]pyrimidine

2-fluoranthen-2-yl-4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[5-(5-methylthiophen-2-yl)thiophen-2-yl]pyrimidine (PubChem CID 118345757) has the molecular formula C59H60N2S2 and a molecular weight of 861.28 g/mol. Its IUPAC name is 2-fluoranthen-2-yl-4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[5-(5-methylthiophen-2-yl)thiophen-2-yl]pyrimidine.

Molecular Properties

• Compound Name: 2-fluoranthen-2-yl-4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[5-(5-methylthiophen-2-yl)thiophen-2-yl]pyrimidine
• PubChem CID: 118345757
• Molecular Formula: C59H60N2S2
• Molecular Weight: 861.28 g/mol
• Exact Mass: 860.42
• IUPAC Name: 2-fluoranthen-2-yl-4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[5-(5-methylthiophen-2-yl)thiophen-2-yl]pyrimidine
• SMILES: CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3cc(-c4ccc(-c5ccc(C)s5)s4)nc(-c4cc5c6c(cccc6c4)-c4ccccc4-5)n3)cc21
• InChI: InChI=1S/C59H60N2S2/c1-5-7-9-11-13-17-32-59(33-18-14-12-10-8-6-2)50-34-39(3)24-27-46(50)47-28-26-41(37-51(47)59)52-38-53(54-30-31-56(63-54)55-29-25-40(4)62-55)61-58(60-52)43-35-42-20-19-23-48-44-21-15-16-22-45(44)49(36-43)57(42)48/h15-16,19-31,34-38H,5-14,17-18,32-33H2,1-4H3
• InChIKey: ZOYDFSRURNMCLU-UHFFFAOYSA-N
• XLogP: 18.45
• TPSA: 25.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 18
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.28
LogP ≤ 5	18.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-fluoranthen-2-yl-4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[5-(5-methylthiophen-2-yl)thiophen-2-yl]pyrimidine?

The IUPAC name of 2-fluoranthen-2-yl-4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[5-(5-methylthiophen-2-yl)thiophen-2-yl]pyrimidine (CID 118345757) is 2-fluoranthen-2-yl-4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[5-(5-methylthiophen-2-yl)thiophen-2-yl]pyrimidine.

What is the SMILES notation for 2-fluoranthen-2-yl-4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[5-(5-methylthiophen-2-yl)thiophen-2-yl]pyrimidine?

The canonical SMILES for 2-fluoranthen-2-yl-4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[5-(5-methylthiophen-2-yl)thiophen-2-yl]pyrimidine is CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3cc(-c4ccc(-c5ccc(C)s5)s4)nc(-c4cc5c6c(cccc6c4)-c4ccccc4-5)n3)cc21.

What is the InChIKey of 2-fluoranthen-2-yl-4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[5-(5-methylthiophen-2-yl)thiophen-2-yl]pyrimidine?

The InChIKey is ZOYDFSRURNMCLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H60N2S2/c1-5-7-9-11-13-17-32-59(33-18-14-12-10-8-6-2)50-34-39(3)24-27-46(50)47-28-26-41(37-51(47)59)52-38-53(54-30-31-56(63-54)55-29-25-40(4)62-55)61-58(60-52)43-35-42-20-19-23-48-44-21-15-16-22-45(44)49(36-43)57(42)48/h15-16,19-31,34-38H,5-14,17-18,32-33H2,1-4H3.

What are the key properties of 2-fluoranthen-2-yl-4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[5-(5-methylthiophen-2-yl)thiophen-2-yl]pyrimidine?

2-fluoranthen-2-yl-4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[5-(5-methylthiophen-2-yl)thiophen-2-yl]pyrimidine has a molecular weight of 861.28 g/mol, XLogP of 18.45, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoranthen-2-yl-4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[5-(5-methylthiophen-2-yl)thiophen-2-yl]pyrimidine is sourced from PubChem (CID 118345757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).