2-[3-[3,5-bis(9,9-diethylfluoren-2-yl)phenyl]-5-(7-methoxy-9,9-dimethylfluoren-2-yl)phenyl]-7-methoxy-9,9-dimethylfluorene

C78H70O2 — CID 59858796

About 2-[3-[3,5-bis(9,9-diethylfluoren-2-yl)phenyl]-5-(7-methoxy-9,9-dimethylfluoren-2-yl)phenyl]-7-methoxy-9,9-dimethylfluorene

2-[3-[3,5-bis(9,9-diethylfluoren-2-yl)phenyl]-5-(7-methoxy-9,9-dimethylfluoren-2-yl)phenyl]-7-methoxy-9,9-dimethylfluorene (PubChem CID 59858796) has the molecular formula C78H70O2 and a molecular weight of 1039.42 g/mol. Its IUPAC name is 2-[3-[3,5-bis(9,9-diethylfluoren-2-yl)phenyl]-5-(7-methoxy-9,9-dimethylfluoren-2-yl)phenyl]-7-methoxy-9,9-dimethylfluorene.

Molecular Properties

• Compound Name: 2-[3-[3,5-bis(9,9-diethylfluoren-2-yl)phenyl]-5-(7-methoxy-9,9-dimethylfluoren-2-yl)phenyl]-7-methoxy-9,9-dimethylfluorene
• PubChem CID: 59858796
• Molecular Formula: C78H70O2
• Molecular Weight: 1039.42 g/mol
• Exact Mass: 1038.54
• IUPAC Name: 2-[3-[3,5-bis(9,9-diethylfluoren-2-yl)phenyl]-5-(7-methoxy-9,9-dimethylfluoren-2-yl)phenyl]-7-methoxy-9,9-dimethylfluorene
• SMILES: CCC1(CC)c2ccccc2-c2ccc(-c3cc(-c4cc(-c5ccc6c(c5)C(C)(C)c5cc(OC)ccc5-6)cc(-c5ccc6c(c5)C(C)(C)c5cc(OC)ccc5-6)c4)cc(-c4ccc5c(c4)C(CC)(CC)c4ccccc4-5)c3)cc21
• InChI: InChI=1S/C78H70O2/c1-11-77(12-2)67-21-17-15-19-59(67)65-31-25-49(43-73(65)77)53-36-54(50-26-32-66-60-20-16-18-22-68(60)78(13-3,14-4)74(66)44-50)40-56(39-53)55-37-51(47-23-29-61-63-33-27-57(79-9)45-71(63)75(5,6)69(61)41-47)35-52(38-55)48-24-30-62-64-34-28-58(80-10)46-72(64)76(7,8)70(62)42-48/h15-46H,11-14H2,1-10H3
• InChIKey: DEDHVNFNTCUMCG-UHFFFAOYSA-N
• XLogP: 20.82
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1039.42
LogP ≤ 5	20.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3,5-bis(9,9-diethylfluoren-2-yl)phenyl]-5-(7-methoxy-9,9-dimethylfluoren-2-yl)phenyl]-7-methoxy-9,9-dimethylfluorene?

The IUPAC name of 2-[3-[3,5-bis(9,9-diethylfluoren-2-yl)phenyl]-5-(7-methoxy-9,9-dimethylfluoren-2-yl)phenyl]-7-methoxy-9,9-dimethylfluorene (CID 59858796) is 2-[3-[3,5-bis(9,9-diethylfluoren-2-yl)phenyl]-5-(7-methoxy-9,9-dimethylfluoren-2-yl)phenyl]-7-methoxy-9,9-dimethylfluorene.

What is the SMILES notation for 2-[3-[3,5-bis(9,9-diethylfluoren-2-yl)phenyl]-5-(7-methoxy-9,9-dimethylfluoren-2-yl)phenyl]-7-methoxy-9,9-dimethylfluorene?

The canonical SMILES for 2-[3-[3,5-bis(9,9-diethylfluoren-2-yl)phenyl]-5-(7-methoxy-9,9-dimethylfluoren-2-yl)phenyl]-7-methoxy-9,9-dimethylfluorene is CCC1(CC)c2ccccc2-c2ccc(-c3cc(-c4cc(-c5ccc6c(c5)C(C)(C)c5cc(OC)ccc5-6)cc(-c5ccc6c(c5)C(C)(C)c5cc(OC)ccc5-6)c4)cc(-c4ccc5c(c4)C(CC)(CC)c4ccccc4-5)c3)cc21.

What is the InChIKey of 2-[3-[3,5-bis(9,9-diethylfluoren-2-yl)phenyl]-5-(7-methoxy-9,9-dimethylfluoren-2-yl)phenyl]-7-methoxy-9,9-dimethylfluorene?

The InChIKey is DEDHVNFNTCUMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H70O2/c1-11-77(12-2)67-21-17-15-19-59(67)65-31-25-49(43-73(65)77)53-36-54(50-26-32-66-60-20-16-18-22-68(60)78(13-3,14-4)74(66)44-50)40-56(39-53)55-37-51(47-23-29-61-63-33-27-57(79-9)45-71(63)75(5,6)69(61)41-47)35-52(38-55)48-24-30-62-64-34-28-58(80-10)46-72(64)76(7,8)70(62)42-48/h15-46H,11-14H2,1-10H3.

What are the key properties of 2-[3-[3,5-bis(9,9-diethylfluoren-2-yl)phenyl]-5-(7-methoxy-9,9-dimethylfluoren-2-yl)phenyl]-7-methoxy-9,9-dimethylfluorene?

2-[3-[3,5-bis(9,9-diethylfluoren-2-yl)phenyl]-5-(7-methoxy-9,9-dimethylfluoren-2-yl)phenyl]-7-methoxy-9,9-dimethylfluorene has a molecular weight of 1039.42 g/mol, XLogP of 20.82, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3,5-bis(9,9-diethylfluoren-2-yl)phenyl]-5-(7-methoxy-9,9-dimethylfluoren-2-yl)phenyl]-7-methoxy-9,9-dimethylfluorene is sourced from PubChem (CID 59858796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).