5-[9-(4-tert-butylphenyl)-2-(N-[9-(2-tert-butylphenyl)-9-phenylfluoren-2-yl]anilino)fluoren-9-yl]benzene-1,3-dicarbonitrile

C66H53N3 — CID 177067023

About 5-[9-(4-tert-butylphenyl)-2-(N-[9-(2-tert-butylphenyl)-9-phenylfluoren-2-yl]anilino)fluoren-9-yl]benzene-1,3-dicarbonitrile

5-[9-(4-tert-butylphenyl)-2-(N-[9-(2-tert-butylphenyl)-9-phenylfluoren-2-yl]anilino)fluoren-9-yl]benzene-1,3-dicarbonitrile (PubChem CID 177067023) has the molecular formula C66H53N3 and a molecular weight of 888.17 g/mol. Its IUPAC name is 5-[9-(4-tert-butylphenyl)-2-(N-[9-(2-tert-butylphenyl)-9-phenylfluoren-2-yl]anilino)fluoren-9-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 5-[9-(4-tert-butylphenyl)-2-(N-[9-(2-tert-butylphenyl)-9-phenylfluoren-2-yl]anilino)fluoren-9-yl]benzene-1,3-dicarbonitrile
• PubChem CID: 177067023
• Molecular Formula: C66H53N3
• Molecular Weight: 888.17 g/mol
• Exact Mass: 887.42
• IUPAC Name: 5-[9-(4-tert-butylphenyl)-2-(N-[9-(2-tert-butylphenyl)-9-phenylfluoren-2-yl]anilino)fluoren-9-yl]benzene-1,3-dicarbonitrile
• SMILES: CC(C)(C)c1ccc(C2(c3cc(C#N)cc(C#N)c3)c3ccccc3-c3ccc(N(c4ccccc4)c4ccc5c(c4)C(c4ccccc4)(c4ccccc4C(C)(C)C)c4ccccc4-5)cc32)cc1
• InChI: InChI=1S/C66H53N3/c1-63(2,3)46-29-31-48(32-30-46)65(49-38-44(42-67)37-45(39-49)43-68)57-25-15-13-23-53(57)55-35-33-51(40-61(55)65)69(50-21-11-8-12-22-50)52-34-36-56-54-24-14-16-26-58(54)66(62(56)41-52,47-19-9-7-10-20-47)60-28-18-17-27-59(60)64(4,5)6/h7-41H,1-6H3
• InChIKey: JXHLHALVJPYEMD-UHFFFAOYSA-N
• XLogP: 16.22
• TPSA: 50.82 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	888.17
LogP ≤ 5	16.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5-[9-(4-tert-butylphenyl)-2-(N-[9-(2-tert-butylphenyl)-9-phenylfluoren-2-yl]anilino)fluoren-9-yl]benzene-1,3-dicarbonitrile?

The IUPAC name of 5-[9-(4-tert-butylphenyl)-2-(N-[9-(2-tert-butylphenyl)-9-phenylfluoren-2-yl]anilino)fluoren-9-yl]benzene-1,3-dicarbonitrile (CID 177067023) is 5-[9-(4-tert-butylphenyl)-2-(N-[9-(2-tert-butylphenyl)-9-phenylfluoren-2-yl]anilino)fluoren-9-yl]benzene-1,3-dicarbonitrile.

What is the SMILES notation for 5-[9-(4-tert-butylphenyl)-2-(N-[9-(2-tert-butylphenyl)-9-phenylfluoren-2-yl]anilino)fluoren-9-yl]benzene-1,3-dicarbonitrile?

The canonical SMILES for 5-[9-(4-tert-butylphenyl)-2-(N-[9-(2-tert-butylphenyl)-9-phenylfluoren-2-yl]anilino)fluoren-9-yl]benzene-1,3-dicarbonitrile is CC(C)(C)c1ccc(C2(c3cc(C#N)cc(C#N)c3)c3ccccc3-c3ccc(N(c4ccccc4)c4ccc5c(c4)C(c4ccccc4)(c4ccccc4C(C)(C)C)c4ccccc4-5)cc32)cc1.

What is the InChIKey of 5-[9-(4-tert-butylphenyl)-2-(N-[9-(2-tert-butylphenyl)-9-phenylfluoren-2-yl]anilino)fluoren-9-yl]benzene-1,3-dicarbonitrile?

The InChIKey is JXHLHALVJPYEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H53N3/c1-63(2,3)46-29-31-48(32-30-46)65(49-38-44(42-67)37-45(39-49)43-68)57-25-15-13-23-53(57)55-35-33-51(40-61(55)65)69(50-21-11-8-12-22-50)52-34-36-56-54-24-14-16-26-58(54)66(62(56)41-52,47-19-9-7-10-20-47)60-28-18-17-27-59(60)64(4,5)6/h7-41H,1-6H3.

What are the key properties of 5-[9-(4-tert-butylphenyl)-2-(N-[9-(2-tert-butylphenyl)-9-phenylfluoren-2-yl]anilino)fluoren-9-yl]benzene-1,3-dicarbonitrile?

5-[9-(4-tert-butylphenyl)-2-(N-[9-(2-tert-butylphenyl)-9-phenylfluoren-2-yl]anilino)fluoren-9-yl]benzene-1,3-dicarbonitrile has a molecular weight of 888.17 g/mol, XLogP of 16.22, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[9-(4-tert-butylphenyl)-2-(N-[9-(2-tert-butylphenyl)-9-phenylfluoren-2-yl]anilino)fluoren-9-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 177067023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).