2-(3,5-diphenylphenyl)-4-[4-[4-[2-(3,5-diphenylphenyl)-6-(7-methyl-9,9-dioctylfluoren-2-yl)pyrimidin-4-yl]phenyl]phenyl]-6-methylpyrimidine

C87H82N4 — CID 118345427

About 2-(3,5-diphenylphenyl)-4-[4-[4-[2-(3,5-diphenylphenyl)-6-(7-methyl-9,9-dioctylfluoren-2-yl)pyrimidin-4-yl]phenyl]phenyl]-6-methylpyrimidine

2-(3,5-diphenylphenyl)-4-[4-[4-[2-(3,5-diphenylphenyl)-6-(7-methyl-9,9-dioctylfluoren-2-yl)pyrimidin-4-yl]phenyl]phenyl]-6-methylpyrimidine (PubChem CID 118345427) has the molecular formula C87H82N4 and a molecular weight of 1183.64 g/mol. Its IUPAC name is 2-(3,5-diphenylphenyl)-4-[4-[4-[2-(3,5-diphenylphenyl)-6-(7-methyl-9,9-dioctylfluoren-2-yl)pyrimidin-4-yl]phenyl]phenyl]-6-methylpyrimidine.

Molecular Properties

• Compound Name: 2-(3,5-diphenylphenyl)-4-[4-[4-[2-(3,5-diphenylphenyl)-6-(7-methyl-9,9-dioctylfluoren-2-yl)pyrimidin-4-yl]phenyl]phenyl]-6-methylpyrimidine
• PubChem CID: 118345427
• Molecular Formula: C87H82N4
• Molecular Weight: 1183.64 g/mol
• Exact Mass: 1182.65
• IUPAC Name: 2-(3,5-diphenylphenyl)-4-[4-[4-[2-(3,5-diphenylphenyl)-6-(7-methyl-9,9-dioctylfluoren-2-yl)pyrimidin-4-yl]phenyl]phenyl]-6-methylpyrimidine
• SMILES: CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3cc(-c4ccc(-c5ccc(-c6cc(C)nc(-c7cc(-c8ccccc8)cc(-c8ccccc8)c7)n6)cc5)cc4)nc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)n3)cc21
• InChI: InChI=1S/C87H82N4/c1-5-7-9-11-13-27-49-87(50-28-14-12-10-8-6-2)80-51-61(3)37-47-78(80)79-48-46-71(59-81(79)87)84-60-83(90-86(91-84)77-57-74(65-33-23-17-24-34-65)54-75(58-77)66-35-25-18-26-36-66)70-44-40-68(41-45-70)67-38-42-69(43-39-67)82-52-62(4)88-85(89-82)76-55-72(63-29-19-15-20-30-63)53-73(56-76)64-31-21-16-22-32-64/h15-26,29-48,51-60H,5-14,27-28,49-50H2,1-4H3
• InChIKey: RIANZVPKRBOUCX-UHFFFAOYSA-N
• XLogP: 24.32
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 24
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1183.64
LogP ≤ 5	24.32
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-(3,5-diphenylphenyl)-4-[4-[4-[2-(3,5-diphenylphenyl)-6-(7-methyl-9,9-dioctylfluoren-2-yl)pyrimidin-4-yl]phenyl]phenyl]-6-methylpyrimidine?

The IUPAC name of 2-(3,5-diphenylphenyl)-4-[4-[4-[2-(3,5-diphenylphenyl)-6-(7-methyl-9,9-dioctylfluoren-2-yl)pyrimidin-4-yl]phenyl]phenyl]-6-methylpyrimidine (CID 118345427) is 2-(3,5-diphenylphenyl)-4-[4-[4-[2-(3,5-diphenylphenyl)-6-(7-methyl-9,9-dioctylfluoren-2-yl)pyrimidin-4-yl]phenyl]phenyl]-6-methylpyrimidine.

What is the SMILES notation for 2-(3,5-diphenylphenyl)-4-[4-[4-[2-(3,5-diphenylphenyl)-6-(7-methyl-9,9-dioctylfluoren-2-yl)pyrimidin-4-yl]phenyl]phenyl]-6-methylpyrimidine?

The canonical SMILES for 2-(3,5-diphenylphenyl)-4-[4-[4-[2-(3,5-diphenylphenyl)-6-(7-methyl-9,9-dioctylfluoren-2-yl)pyrimidin-4-yl]phenyl]phenyl]-6-methylpyrimidine is CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3cc(-c4ccc(-c5ccc(-c6cc(C)nc(-c7cc(-c8ccccc8)cc(-c8ccccc8)c7)n6)cc5)cc4)nc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)n3)cc21.

What is the InChIKey of 2-(3,5-diphenylphenyl)-4-[4-[4-[2-(3,5-diphenylphenyl)-6-(7-methyl-9,9-dioctylfluoren-2-yl)pyrimidin-4-yl]phenyl]phenyl]-6-methylpyrimidine?

The InChIKey is RIANZVPKRBOUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H82N4/c1-5-7-9-11-13-27-49-87(50-28-14-12-10-8-6-2)80-51-61(3)37-47-78(80)79-48-46-71(59-81(79)87)84-60-83(90-86(91-84)77-57-74(65-33-23-17-24-34-65)54-75(58-77)66-35-25-18-26-36-66)70-44-40-68(41-45-70)67-38-42-69(43-39-67)82-52-62(4)88-85(89-82)76-55-72(63-29-19-15-20-30-63)53-73(56-76)64-31-21-16-22-32-64/h15-26,29-48,51-60H,5-14,27-28,49-50H2,1-4H3.

What are the key properties of 2-(3,5-diphenylphenyl)-4-[4-[4-[2-(3,5-diphenylphenyl)-6-(7-methyl-9,9-dioctylfluoren-2-yl)pyrimidin-4-yl]phenyl]phenyl]-6-methylpyrimidine?

2-(3,5-diphenylphenyl)-4-[4-[4-[2-(3,5-diphenylphenyl)-6-(7-methyl-9,9-dioctylfluoren-2-yl)pyrimidin-4-yl]phenyl]phenyl]-6-methylpyrimidine has a molecular weight of 1183.64 g/mol, XLogP of 24.32, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,5-diphenylphenyl)-4-[4-[4-[2-(3,5-diphenylphenyl)-6-(7-methyl-9,9-dioctylfluoren-2-yl)pyrimidin-4-yl]phenyl]phenyl]-6-methylpyrimidine is sourced from PubChem (CID 118345427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).