5-N,5-N,9-N,9-N-tetrakis(9,9-dimethylfluoren-2-yl)-7,7-dimethylfluoreno[4,3-b][1]benzofuran-5,9-diamine

C81H66N2O — CID 146523096

About 5-N,5-N,9-N,9-N-tetrakis(9,9-dimethylfluoren-2-yl)-7,7-dimethylfluoreno[4,3-b][1]benzofuran-5,9-diamine

5-N,5-N,9-N,9-N-tetrakis(9,9-dimethylfluoren-2-yl)-7,7-dimethylfluoreno[4,3-b][1]benzofuran-5,9-diamine (PubChem CID 146523096) has the molecular formula C81H66N2O and a molecular weight of 1083.43 g/mol. Its IUPAC name is 5-N,5-N,9-N,9-N-tetrakis(9,9-dimethylfluoren-2-yl)-7,7-dimethylfluoreno[4,3-b][1]benzofuran-5,9-diamine.

Molecular Properties

• Compound Name: 5-N,5-N,9-N,9-N-tetrakis(9,9-dimethylfluoren-2-yl)-7,7-dimethylfluoreno[4,3-b][1]benzofuran-5,9-diamine
• PubChem CID: 146523096
• Molecular Formula: C81H66N2O
• Molecular Weight: 1083.43 g/mol
• Exact Mass: 1082.52
• IUPAC Name: 5-N,5-N,9-N,9-N-tetrakis(9,9-dimethylfluoren-2-yl)-7,7-dimethylfluoreno[4,3-b][1]benzofuran-5,9-diamine
• SMILES: CC1(C)c2ccccc2-c2ccc(N(c3ccc4c(c3)C(C)(C)c3ccccc3-4)c3ccc4c(c3)C(C)(C)c3cc(N(c5ccc6c(c5)C(C)(C)c5ccccc5-6)c5ccc6c(c5)C(C)(C)c5ccccc5-6)c5c(oc6ccccc65)c3-4)cc21
• InChI: InChI=1S/C81H66N2O/c1-77(2)62-26-16-11-21-52(62)56-36-31-47(41-66(56)77)82(48-32-37-57-53-22-12-17-27-63(53)78(3,4)67(57)42-48)49-35-40-60-70(43-49)81(9,10)71-46-72(75-61-25-15-20-30-73(61)84-76(75)74(60)71)83(50-33-38-58-54-23-13-18-28-64(54)79(5,6)68(58)44-50)51-34-39-59-55-24-14-19-29-65(55)80(7,8)69(59)45-51/h11-46H,1-10H3
• InChIKey: OQFRJJXJNZVMGL-UHFFFAOYSA-N
• XLogP: 22.06
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1083.43
LogP ≤ 5	22.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5-N,5-N,9-N,9-N-tetrakis(9,9-dimethylfluoren-2-yl)-7,7-dimethylfluoreno[4,3-b][1]benzofuran-5,9-diamine?

The IUPAC name of 5-N,5-N,9-N,9-N-tetrakis(9,9-dimethylfluoren-2-yl)-7,7-dimethylfluoreno[4,3-b][1]benzofuran-5,9-diamine (CID 146523096) is 5-N,5-N,9-N,9-N-tetrakis(9,9-dimethylfluoren-2-yl)-7,7-dimethylfluoreno[4,3-b][1]benzofuran-5,9-diamine.

What is the SMILES notation for 5-N,5-N,9-N,9-N-tetrakis(9,9-dimethylfluoren-2-yl)-7,7-dimethylfluoreno[4,3-b][1]benzofuran-5,9-diamine?

The canonical SMILES for 5-N,5-N,9-N,9-N-tetrakis(9,9-dimethylfluoren-2-yl)-7,7-dimethylfluoreno[4,3-b][1]benzofuran-5,9-diamine is CC1(C)c2ccccc2-c2ccc(N(c3ccc4c(c3)C(C)(C)c3ccccc3-4)c3ccc4c(c3)C(C)(C)c3cc(N(c5ccc6c(c5)C(C)(C)c5ccccc5-6)c5ccc6c(c5)C(C)(C)c5ccccc5-6)c5c(oc6ccccc65)c3-4)cc21.

What is the InChIKey of 5-N,5-N,9-N,9-N-tetrakis(9,9-dimethylfluoren-2-yl)-7,7-dimethylfluoreno[4,3-b][1]benzofuran-5,9-diamine?

The InChIKey is OQFRJJXJNZVMGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H66N2O/c1-77(2)62-26-16-11-21-52(62)56-36-31-47(41-66(56)77)82(48-32-37-57-53-22-12-17-27-63(53)78(3,4)67(57)42-48)49-35-40-60-70(43-49)81(9,10)71-46-72(75-61-25-15-20-30-73(61)84-76(75)74(60)71)83(50-33-38-58-54-23-13-18-28-64(54)79(5,6)68(58)44-50)51-34-39-59-55-24-14-19-29-65(55)80(7,8)69(59)45-51/h11-46H,1-10H3.

What are the key properties of 5-N,5-N,9-N,9-N-tetrakis(9,9-dimethylfluoren-2-yl)-7,7-dimethylfluoreno[4,3-b][1]benzofuran-5,9-diamine?

5-N,5-N,9-N,9-N-tetrakis(9,9-dimethylfluoren-2-yl)-7,7-dimethylfluoreno[4,3-b][1]benzofuran-5,9-diamine has a molecular weight of 1083.43 g/mol, XLogP of 22.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N,5-N,9-N,9-N-tetrakis(9,9-dimethylfluoren-2-yl)-7,7-dimethylfluoreno[4,3-b][1]benzofuran-5,9-diamine is sourced from PubChem (CID 146523096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).