N-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-2-(8-phenyl-2,3-dihydronaphthalen-1-yl)aniline

C59H45N — CID 170303502

About N-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-2-(8-phenyl-2,3-dihydronaphthalen-1-yl)aniline

N-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-2-(8-phenyl-2,3-dihydronaphthalen-1-yl)aniline (PubChem CID 170303502) has the molecular formula C59H45N and a molecular weight of 768.02 g/mol. Its IUPAC name is N-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-2-(8-phenyl-2,3-dihydronaphthalen-1-yl)aniline.

Molecular Properties

• Compound Name: N-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-2-(8-phenyl-2,3-dihydronaphthalen-1-yl)aniline
• PubChem CID: 170303502
• Molecular Formula: C59H45N
• Molecular Weight: 768.02 g/mol
• Exact Mass: 767.36
• IUPAC Name: N-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-2-(8-phenyl-2,3-dihydronaphthalen-1-yl)aniline
• SMILES: CC1(C)c2ccccc2-c2cccc(-c3cccc(N(c4ccc(-c5cccc6ccccc56)cc4)c4ccccc4C4=c5c(-c6ccccc6)cccc5=CCC4)c3)c21
• InChI: InChI=1S/C59H45N/c1-59(2)55-33-10-8-26-51(55)54-32-16-30-50(58(54)59)44-23-12-24-46(39-44)60(45-37-35-42(36-38-45)48-28-13-20-40-19-6-7-25-47(40)48)56-34-11-9-27-52(56)53-31-15-22-43-21-14-29-49(57(43)53)41-17-4-3-5-18-41/h3-14,16-30,32-39H,15,31H2,1-2H3
• InChIKey: KBUFORKHYBGMAD-UHFFFAOYSA-N
• XLogP: 14.39
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.02
LogP ≤ 5	14.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of N-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-2-(8-phenyl-2,3-dihydronaphthalen-1-yl)aniline?

The IUPAC name of N-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-2-(8-phenyl-2,3-dihydronaphthalen-1-yl)aniline (CID 170303502) is N-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-2-(8-phenyl-2,3-dihydronaphthalen-1-yl)aniline.

What is the SMILES notation for N-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-2-(8-phenyl-2,3-dihydronaphthalen-1-yl)aniline?

The canonical SMILES for N-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-2-(8-phenyl-2,3-dihydronaphthalen-1-yl)aniline is CC1(C)c2ccccc2-c2cccc(-c3cccc(N(c4ccc(-c5cccc6ccccc56)cc4)c4ccccc4C4=c5c(-c6ccccc6)cccc5=CCC4)c3)c21.

What is the InChIKey of N-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-2-(8-phenyl-2,3-dihydronaphthalen-1-yl)aniline?

The InChIKey is KBUFORKHYBGMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H45N/c1-59(2)55-33-10-8-26-51(55)54-32-16-30-50(58(54)59)44-23-12-24-46(39-44)60(45-37-35-42(36-38-45)48-28-13-20-40-19-6-7-25-47(40)48)56-34-11-9-27-52(56)53-31-15-22-43-21-14-29-49(57(43)53)41-17-4-3-5-18-41/h3-14,16-30,32-39H,15,31H2,1-2H3.

What are the key properties of N-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-2-(8-phenyl-2,3-dihydronaphthalen-1-yl)aniline?

N-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-2-(8-phenyl-2,3-dihydronaphthalen-1-yl)aniline has a molecular weight of 768.02 g/mol, XLogP of 14.39, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-2-(8-phenyl-2,3-dihydronaphthalen-1-yl)aniline is sourced from PubChem (CID 170303502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).