2,7-ditert-butyl-1-[7-(2,7-ditert-butylpyren-4-yl)-9,9-dimethylfluoren-2-yl]pyrene

C63H62 — CID 59828084

About 2,7-ditert-butyl-1-[7-(2,7-ditert-butylpyren-4-yl)-9,9-dimethylfluoren-2-yl]pyrene

2,7-ditert-butyl-1-[7-(2,7-ditert-butylpyren-4-yl)-9,9-dimethylfluoren-2-yl]pyrene (PubChem CID 59828084) has the molecular formula C63H62 and a molecular weight of 819.19 g/mol. Its IUPAC name is 2,7-ditert-butyl-1-[7-(2,7-ditert-butylpyren-4-yl)-9,9-dimethylfluoren-2-yl]pyrene.

Molecular Properties

• Compound Name: 2,7-ditert-butyl-1-[7-(2,7-ditert-butylpyren-4-yl)-9,9-dimethylfluoren-2-yl]pyrene
• PubChem CID: 59828084
• Molecular Formula: C63H62
• Molecular Weight: 819.19 g/mol
• Exact Mass: 818.49
• IUPAC Name: 2,7-ditert-butyl-1-[7-(2,7-ditert-butylpyren-4-yl)-9,9-dimethylfluoren-2-yl]pyrene
• SMILES: CC(C)(C)c1cc2ccc3cc(C(C)(C)C)cc4c(-c5ccc6c(c5)C(C)(C)c5cc(-c7c(C(C)(C)C)cc8ccc9cc(C(C)(C)C)cc%10ccc7c8c9%10)ccc5-6)cc(c1)c2c34
• InChI: InChI=1S/C63H62/c1-59(2,3)43-25-36-16-18-41-33-53(62(10,11)12)56(48-24-21-38(27-43)54(36)57(41)48)40-20-23-47-46-22-19-35(31-51(46)63(13,14)52(47)32-40)49-30-42-29-44(60(4,5)6)26-37-15-17-39-28-45(61(7,8)9)34-50(49)58(39)55(37)42/h15-34H,1-14H3
• InChIKey: YVSBYZHVHOYKDY-UHFFFAOYSA-N
• XLogP: 18.31
• TPSA: 0.00 Ų
• Rotatable Bonds: 2
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.19
LogP ≤ 5	18.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,7-ditert-butyl-1-[7-(2,7-ditert-butylpyren-4-yl)-9,9-dimethylfluoren-2-yl]pyrene?

The IUPAC name of 2,7-ditert-butyl-1-[7-(2,7-ditert-butylpyren-4-yl)-9,9-dimethylfluoren-2-yl]pyrene (CID 59828084) is 2,7-ditert-butyl-1-[7-(2,7-ditert-butylpyren-4-yl)-9,9-dimethylfluoren-2-yl]pyrene.

What is the SMILES notation for 2,7-ditert-butyl-1-[7-(2,7-ditert-butylpyren-4-yl)-9,9-dimethylfluoren-2-yl]pyrene?

The canonical SMILES for 2,7-ditert-butyl-1-[7-(2,7-ditert-butylpyren-4-yl)-9,9-dimethylfluoren-2-yl]pyrene is CC(C)(C)c1cc2ccc3cc(C(C)(C)C)cc4c(-c5ccc6c(c5)C(C)(C)c5cc(-c7c(C(C)(C)C)cc8ccc9cc(C(C)(C)C)cc%10ccc7c8c9%10)ccc5-6)cc(c1)c2c34.

What is the InChIKey of 2,7-ditert-butyl-1-[7-(2,7-ditert-butylpyren-4-yl)-9,9-dimethylfluoren-2-yl]pyrene?

The InChIKey is YVSBYZHVHOYKDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H62/c1-59(2,3)43-25-36-16-18-41-33-53(62(10,11)12)56(48-24-21-38(27-43)54(36)57(41)48)40-20-23-47-46-22-19-35(31-51(46)63(13,14)52(47)32-40)49-30-42-29-44(60(4,5)6)26-37-15-17-39-28-45(61(7,8)9)34-50(49)58(39)55(37)42/h15-34H,1-14H3.

What are the key properties of 2,7-ditert-butyl-1-[7-(2,7-ditert-butylpyren-4-yl)-9,9-dimethylfluoren-2-yl]pyrene?

2,7-ditert-butyl-1-[7-(2,7-ditert-butylpyren-4-yl)-9,9-dimethylfluoren-2-yl]pyrene has a molecular weight of 819.19 g/mol, XLogP of 18.31, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2,7-ditert-butyl-1-[7-(2,7-ditert-butylpyren-4-yl)-9,9-dimethylfluoren-2-yl]pyrene is sourced from PubChem (CID 59828084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).