2-(4-tert-butylphenyl)-5-[9-(2-methylphenyl)-9-phenyl-7-[2-[(3E,5E)-6,7,7-trimethylocta-3,5-dien-3-yl]pyrimidin-5-yl]fluoren-2-yl]pyrimidine

C55H54N4 — CID 146579896

About 2-(4-tert-butylphenyl)-5-[9-(2-methylphenyl)-9-phenyl-7-[2-[(3E,5E)-6,7,7-trimethylocta-3,5-dien-3-yl]pyrimidin-5-yl]fluoren-2-yl]pyrimidine

2-(4-tert-butylphenyl)-5-[9-(2-methylphenyl)-9-phenyl-7-[2-[(3E,5E)-6,7,7-trimethylocta-3,5-dien-3-yl]pyrimidin-5-yl]fluoren-2-yl]pyrimidine (PubChem CID 146579896) has the molecular formula C55H54N4 and a molecular weight of 771.06 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-5-[9-(2-methylphenyl)-9-phenyl-7-[2-[(3E,5E)-6,7,7-trimethylocta-3,5-dien-3-yl]pyrimidin-5-yl]fluoren-2-yl]pyrimidine.

Molecular Properties

• Compound Name: 2-(4-tert-butylphenyl)-5-[9-(2-methylphenyl)-9-phenyl-7-[2-[(3E,5E)-6,7,7-trimethylocta-3,5-dien-3-yl]pyrimidin-5-yl]fluoren-2-yl]pyrimidine
• PubChem CID: 146579896
• Molecular Formula: C55H54N4
• Molecular Weight: 771.06 g/mol
• Exact Mass: 770.43
• IUPAC Name: 2-(4-tert-butylphenyl)-5-[9-(2-methylphenyl)-9-phenyl-7-[2-[(3E,5E)-6,7,7-trimethylocta-3,5-dien-3-yl]pyrimidin-5-yl]fluoren-2-yl]pyrimidine
• SMILES: CC/C(=C\C=C(/C)C(C)(C)C)c1ncc(-c2ccc3c(c2)C(c2ccccc2)(c2ccccc2C)c2cc(-c4cnc(-c5ccc(C(C)(C)C)cc5)nc4)ccc2-3)cn1
• InChI: InChI=1S/C55H54N4/c1-10-38(21-20-37(3)53(4,5)6)51-56-32-42(33-57-51)40-24-28-46-47-29-25-41(43-34-58-52(59-35-43)39-22-26-44(27-23-39)54(7,8)9)31-50(47)55(49(46)30-40,45-17-12-11-13-18-45)48-19-15-14-16-36(48)2/h11-35H,10H2,1-9H3/b37-20+,38-21+
• InChIKey: VGBBPKMQISGQCP-KWSSJOFQSA-N
• XLogP: 14.02
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.06
LogP ≤ 5	14.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-5-[9-(2-methylphenyl)-9-phenyl-7-[2-[(3E,5E)-6,7,7-trimethylocta-3,5-dien-3-yl]pyrimidin-5-yl]fluoren-2-yl]pyrimidine?

The IUPAC name of 2-(4-tert-butylphenyl)-5-[9-(2-methylphenyl)-9-phenyl-7-[2-[(3E,5E)-6,7,7-trimethylocta-3,5-dien-3-yl]pyrimidin-5-yl]fluoren-2-yl]pyrimidine (CID 146579896) is 2-(4-tert-butylphenyl)-5-[9-(2-methylphenyl)-9-phenyl-7-[2-[(3E,5E)-6,7,7-trimethylocta-3,5-dien-3-yl]pyrimidin-5-yl]fluoren-2-yl]pyrimidine.

What is the SMILES notation for 2-(4-tert-butylphenyl)-5-[9-(2-methylphenyl)-9-phenyl-7-[2-[(3E,5E)-6,7,7-trimethylocta-3,5-dien-3-yl]pyrimidin-5-yl]fluoren-2-yl]pyrimidine?

The canonical SMILES for 2-(4-tert-butylphenyl)-5-[9-(2-methylphenyl)-9-phenyl-7-[2-[(3E,5E)-6,7,7-trimethylocta-3,5-dien-3-yl]pyrimidin-5-yl]fluoren-2-yl]pyrimidine is CC/C(=C\C=C(/C)C(C)(C)C)c1ncc(-c2ccc3c(c2)C(c2ccccc2)(c2ccccc2C)c2cc(-c4cnc(-c5ccc(C(C)(C)C)cc5)nc4)ccc2-3)cn1.

What is the InChIKey of 2-(4-tert-butylphenyl)-5-[9-(2-methylphenyl)-9-phenyl-7-[2-[(3E,5E)-6,7,7-trimethylocta-3,5-dien-3-yl]pyrimidin-5-yl]fluoren-2-yl]pyrimidine?

The InChIKey is VGBBPKMQISGQCP-KWSSJOFQSA-N. The full InChI is InChI=1S/C55H54N4/c1-10-38(21-20-37(3)53(4,5)6)51-56-32-42(33-57-51)40-24-28-46-47-29-25-41(43-34-58-52(59-35-43)39-22-26-44(27-23-39)54(7,8)9)31-50(47)55(49(46)30-40,45-17-12-11-13-18-45)48-19-15-14-16-36(48)2/h11-35H,10H2,1-9H3/b37-20+,38-21+.

What are the key properties of 2-(4-tert-butylphenyl)-5-[9-(2-methylphenyl)-9-phenyl-7-[2-[(3E,5E)-6,7,7-trimethylocta-3,5-dien-3-yl]pyrimidin-5-yl]fluoren-2-yl]pyrimidine?

2-(4-tert-butylphenyl)-5-[9-(2-methylphenyl)-9-phenyl-7-[2-[(3E,5E)-6,7,7-trimethylocta-3,5-dien-3-yl]pyrimidin-5-yl]fluoren-2-yl]pyrimidine has a molecular weight of 771.06 g/mol, XLogP of 14.02, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-tert-butylphenyl)-5-[9-(2-methylphenyl)-9-phenyl-7-[2-[(3E,5E)-6,7,7-trimethylocta-3,5-dien-3-yl]pyrimidin-5-yl]fluoren-2-yl]pyrimidine is sourced from PubChem (CID 146579896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).