5-[9-[3,5-bis(N-phenylanilino)phenyl]-2,7-ditert-butylfluoren-9-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine

C81H70N4 — CID 58141937

About 5-[9-[3,5-bis(N-phenylanilino)phenyl]-2,7-ditert-butylfluoren-9-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine

5-[9-[3,5-bis(N-phenylanilino)phenyl]-2,7-ditert-butylfluoren-9-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine (PubChem CID 58141937) has the molecular formula C81H70N4 and a molecular weight of 1099.48 g/mol. Its IUPAC name is 5-[9-[3,5-bis(N-phenylanilino)phenyl]-2,7-ditert-butylfluoren-9-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine.

Molecular Properties

• Compound Name: 5-[9-[3,5-bis(N-phenylanilino)phenyl]-2,7-ditert-butylfluoren-9-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine
• PubChem CID: 58141937
• Molecular Formula: C81H70N4
• Molecular Weight: 1099.48 g/mol
• Exact Mass: 1098.56
• IUPAC Name: 5-[9-[3,5-bis(N-phenylanilino)phenyl]-2,7-ditert-butylfluoren-9-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine
• SMILES: CC(C)(C)c1ccc2c(c1)C(c1cc(N(c3ccccc3)c3ccccc3)cc(N(c3ccccc3)c3ccccc3)c1)(c1cc(N(c3ccccc3)c3ccccc3)cc(N(c3ccccc3)c3ccccc3)c1)c1cc(C(C)(C)C)ccc1-2
• InChI: InChI=1S/C81H70N4/c1-79(2,3)59-47-49-75-76-50-48-60(80(4,5)6)56-78(76)81(77(75)55-59,61-51-71(82(63-31-15-7-16-32-63)64-33-17-8-18-34-64)57-72(52-61)83(65-35-19-9-20-36-65)66-37-21-10-22-38-66)62-53-73(84(67-39-23-11-24-40-67)68-41-25-12-26-42-68)58-74(54-62)85(69-43-27-13-28-44-69)70-45-29-14-30-46-70/h7-58H,1-6H3
• InChIKey: TXRAFAFDFZIDFY-UHFFFAOYSA-N
• XLogP: 22.52
• TPSA: 12.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1099.48
LogP ≤ 5	22.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[9-[3,5-bis(N-phenylanilino)phenyl]-2,7-ditert-butylfluoren-9-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine?

The IUPAC name of 5-[9-[3,5-bis(N-phenylanilino)phenyl]-2,7-ditert-butylfluoren-9-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine (CID 58141937) is 5-[9-[3,5-bis(N-phenylanilino)phenyl]-2,7-ditert-butylfluoren-9-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine.

What is the SMILES notation for 5-[9-[3,5-bis(N-phenylanilino)phenyl]-2,7-ditert-butylfluoren-9-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine?

The canonical SMILES for 5-[9-[3,5-bis(N-phenylanilino)phenyl]-2,7-ditert-butylfluoren-9-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine is CC(C)(C)c1ccc2c(c1)C(c1cc(N(c3ccccc3)c3ccccc3)cc(N(c3ccccc3)c3ccccc3)c1)(c1cc(N(c3ccccc3)c3ccccc3)cc(N(c3ccccc3)c3ccccc3)c1)c1cc(C(C)(C)C)ccc1-2.

What is the InChIKey of 5-[9-[3,5-bis(N-phenylanilino)phenyl]-2,7-ditert-butylfluoren-9-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine?

The InChIKey is TXRAFAFDFZIDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H70N4/c1-79(2,3)59-47-49-75-76-50-48-60(80(4,5)6)56-78(76)81(77(75)55-59,61-51-71(82(63-31-15-7-16-32-63)64-33-17-8-18-34-64)57-72(52-61)83(65-35-19-9-20-36-65)66-37-21-10-22-38-66)62-53-73(84(67-39-23-11-24-40-67)68-41-25-12-26-42-68)58-74(54-62)85(69-43-27-13-28-44-69)70-45-29-14-30-46-70/h7-58H,1-6H3.

What are the key properties of 5-[9-[3,5-bis(N-phenylanilino)phenyl]-2,7-ditert-butylfluoren-9-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine?

5-[9-[3,5-bis(N-phenylanilino)phenyl]-2,7-ditert-butylfluoren-9-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine has a molecular weight of 1099.48 g/mol, XLogP of 22.52, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[9-[3,5-bis(N-phenylanilino)phenyl]-2,7-ditert-butylfluoren-9-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine is sourced from PubChem (CID 58141937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).