9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-(7-ethenyl-9,9-dioctylfluoren-2-yl)-7-phenylfluorene

C66H68 — CID 140775699

About 9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-(7-ethenyl-9,9-dioctylfluoren-2-yl)-7-phenylfluorene

9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-(7-ethenyl-9,9-dioctylfluoren-2-yl)-7-phenylfluorene (PubChem CID 140775699) has the molecular formula C66H68 and a molecular weight of 861.27 g/mol. Its IUPAC name is 9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-(7-ethenyl-9,9-dioctylfluoren-2-yl)-7-phenylfluorene.

Molecular Properties

• Compound Name: 9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-(7-ethenyl-9,9-dioctylfluoren-2-yl)-7-phenylfluorene
• PubChem CID: 140775699
• Molecular Formula: C66H68
• Molecular Weight: 861.27 g/mol
• Exact Mass: 860.53
• IUPAC Name: 9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-(7-ethenyl-9,9-dioctylfluoren-2-yl)-7-phenylfluorene
• SMILES: C=Cc1ccc2c(c1)C(CCCCCCCC)(CCCCCCCC)c1cc(-c3ccc4c(c3)C(c3ccc5c(c3)CC5)(c3ccc5c(c3)CC5)c3cc(-c5ccccc5)ccc3-4)ccc1-2
• InChI: InChI=1S/C66H68/c1-4-7-9-11-13-18-38-65(39-19-14-12-10-8-5-2)61-40-46(6-3)22-34-57(61)58-35-30-53(43-62(58)65)54-31-37-60-59-36-29-52(47-20-16-15-17-21-47)44-63(59)66(64(60)45-54,55-32-27-48-23-25-50(48)41-55)56-33-28-49-24-26-51(49)42-56/h6,15-17,20-22,27-37,40-45H,3-5,7-14,18-19,23-26,38-39H2,1-2H3
• InChIKey: ZBNJOIMYKCRDTL-UHFFFAOYSA-N
• XLogP: 17.99
• TPSA: 0.00 Ų
• Rotatable Bonds: 19
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.27
LogP ≤ 5	17.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-(7-ethenyl-9,9-dioctylfluoren-2-yl)-7-phenylfluorene?

The IUPAC name of 9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-(7-ethenyl-9,9-dioctylfluoren-2-yl)-7-phenylfluorene (CID 140775699) is 9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-(7-ethenyl-9,9-dioctylfluoren-2-yl)-7-phenylfluorene.

What is the SMILES notation for 9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-(7-ethenyl-9,9-dioctylfluoren-2-yl)-7-phenylfluorene?

The canonical SMILES for 9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-(7-ethenyl-9,9-dioctylfluoren-2-yl)-7-phenylfluorene is C=Cc1ccc2c(c1)C(CCCCCCCC)(CCCCCCCC)c1cc(-c3ccc4c(c3)C(c3ccc5c(c3)CC5)(c3ccc5c(c3)CC5)c3cc(-c5ccccc5)ccc3-4)ccc1-2.

What is the InChIKey of 9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-(7-ethenyl-9,9-dioctylfluoren-2-yl)-7-phenylfluorene?

The InChIKey is ZBNJOIMYKCRDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H68/c1-4-7-9-11-13-18-38-65(39-19-14-12-10-8-5-2)61-40-46(6-3)22-34-57(61)58-35-30-53(43-62(58)65)54-31-37-60-59-36-29-52(47-20-16-15-17-21-47)44-63(59)66(64(60)45-54,55-32-27-48-23-25-50(48)41-55)56-33-28-49-24-26-51(49)42-56/h6,15-17,20-22,27-37,40-45H,3-5,7-14,18-19,23-26,38-39H2,1-2H3.

What are the key properties of 9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-(7-ethenyl-9,9-dioctylfluoren-2-yl)-7-phenylfluorene?

9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-(7-ethenyl-9,9-dioctylfluoren-2-yl)-7-phenylfluorene has a molecular weight of 861.27 g/mol, XLogP of 17.99, 19 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-(7-ethenyl-9,9-dioctylfluoren-2-yl)-7-phenylfluorene is sourced from PubChem (CID 140775699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).