2-(3a,8b-dihydroacenaphthylen-4-yl)-4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[3-[2-(3-methylphenyl)phenyl]phenyl]pyrimidine

C65H68N2 — CID 118345746

About 2-(3a,8b-dihydroacenaphthylen-4-yl)-4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[3-[2-(3-methylphenyl)phenyl]phenyl]pyrimidine

2-(3a,8b-dihydroacenaphthylen-4-yl)-4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[3-[2-(3-methylphenyl)phenyl]phenyl]pyrimidine (PubChem CID 118345746) has the molecular formula C65H68N2 and a molecular weight of 877.27 g/mol. Its IUPAC name is 2-(3a,8b-dihydroacenaphthylen-4-yl)-4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[3-[2-(3-methylphenyl)phenyl]phenyl]pyrimidine.

Molecular Properties

• Compound Name: 2-(3a,8b-dihydroacenaphthylen-4-yl)-4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[3-[2-(3-methylphenyl)phenyl]phenyl]pyrimidine
• PubChem CID: 118345746
• Molecular Formula: C65H68N2
• Molecular Weight: 877.27 g/mol
• Exact Mass: 876.54
• IUPAC Name: 2-(3a,8b-dihydroacenaphthylen-4-yl)-4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[3-[2-(3-methylphenyl)phenyl]phenyl]pyrimidine
• SMILES: CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3cc(-c4cccc(-c5ccccc5-c5cccc(C)c5)c4)nc(C4=CC5C=CC6=CC=CC(=C4)C65)n3)cc21
• InChI: InChI=1S/C65H68N2/c1-5-7-9-11-13-17-36-65(37-18-14-12-10-8-6-2)59-39-46(4)30-34-57(59)58-35-33-51(43-60(58)65)62-44-61(66-64(67-62)54-41-52-27-20-23-47-31-32-53(42-54)63(47)52)50-26-21-25-49(40-50)56-29-16-15-28-55(56)48-24-19-22-45(3)38-48/h15-16,19-35,38-44,53,63H,5-14,17-18,36-37H2,1-4H3
• InChIKey: DCKTYBGXENGCRH-UHFFFAOYSA-N
• XLogP: 18.15
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 19
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	877.27
LogP ≤ 5	18.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3a,8b-dihydroacenaphthylen-4-yl)-4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[3-[2-(3-methylphenyl)phenyl]phenyl]pyrimidine?

The IUPAC name of 2-(3a,8b-dihydroacenaphthylen-4-yl)-4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[3-[2-(3-methylphenyl)phenyl]phenyl]pyrimidine (CID 118345746) is 2-(3a,8b-dihydroacenaphthylen-4-yl)-4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[3-[2-(3-methylphenyl)phenyl]phenyl]pyrimidine.

What is the SMILES notation for 2-(3a,8b-dihydroacenaphthylen-4-yl)-4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[3-[2-(3-methylphenyl)phenyl]phenyl]pyrimidine?

The canonical SMILES for 2-(3a,8b-dihydroacenaphthylen-4-yl)-4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[3-[2-(3-methylphenyl)phenyl]phenyl]pyrimidine is CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3cc(-c4cccc(-c5ccccc5-c5cccc(C)c5)c4)nc(C4=CC5C=CC6=CC=CC(=C4)C65)n3)cc21.

What is the InChIKey of 2-(3a,8b-dihydroacenaphthylen-4-yl)-4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[3-[2-(3-methylphenyl)phenyl]phenyl]pyrimidine?

The InChIKey is DCKTYBGXENGCRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H68N2/c1-5-7-9-11-13-17-36-65(37-18-14-12-10-8-6-2)59-39-46(4)30-34-57(59)58-35-33-51(43-60(58)65)62-44-61(66-64(67-62)54-41-52-27-20-23-47-31-32-53(42-54)63(47)52)50-26-21-25-49(40-50)56-29-16-15-28-55(56)48-24-19-22-45(3)38-48/h15-16,19-35,38-44,53,63H,5-14,17-18,36-37H2,1-4H3.

What are the key properties of 2-(3a,8b-dihydroacenaphthylen-4-yl)-4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[3-[2-(3-methylphenyl)phenyl]phenyl]pyrimidine?

2-(3a,8b-dihydroacenaphthylen-4-yl)-4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[3-[2-(3-methylphenyl)phenyl]phenyl]pyrimidine has a molecular weight of 877.27 g/mol, XLogP of 18.15, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3a,8b-dihydroacenaphthylen-4-yl)-4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[3-[2-(3-methylphenyl)phenyl]phenyl]pyrimidine is sourced from PubChem (CID 118345746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).