4-[4-[3-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]-6-(3,4-diphenylphenyl)-2-phenylpyrimidine

C59H42N2 — CID 168778323

About 4-[4-[3-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]-6-(3,4-diphenylphenyl)-2-phenylpyrimidine

4-[4-[3-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]-6-(3,4-diphenylphenyl)-2-phenylpyrimidine (PubChem CID 168778323) has the molecular formula C59H42N2 and a molecular weight of 779.00 g/mol. Its IUPAC name is 4-[4-[3-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]-6-(3,4-diphenylphenyl)-2-phenylpyrimidine.

Molecular Properties

• Compound Name: 4-[4-[3-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]-6-(3,4-diphenylphenyl)-2-phenylpyrimidine
• PubChem CID: 168778323
• Molecular Formula: C59H42N2
• Molecular Weight: 779.00 g/mol
• Exact Mass: 778.33
• IUPAC Name: 4-[4-[3-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]-6-(3,4-diphenylphenyl)-2-phenylpyrimidine
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3cccc(-c4ccc(-c5cc(-c6ccc(-c7ccccc7)c(-c7ccccc7)c6)nc(-c6ccccc6)n5)c5ccccc45)c3)cc21
• InChI: InChI=1S/C59H42N2/c1-59(2)54-28-15-14-27-50(54)51-32-29-43(37-55(51)59)42-23-16-24-44(35-42)47-33-34-52(49-26-13-12-25-48(47)49)57-38-56(60-58(61-57)41-21-10-5-11-22-41)45-30-31-46(39-17-6-3-7-18-39)53(36-45)40-19-8-4-9-20-40/h3-38H,1-2H3
• InChIKey: HROSIPAIVMXSGM-UHFFFAOYSA-N
• XLogP: 15.61
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.00
LogP ≤ 5	15.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]-6-(3,4-diphenylphenyl)-2-phenylpyrimidine?

The IUPAC name of 4-[4-[3-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]-6-(3,4-diphenylphenyl)-2-phenylpyrimidine (CID 168778323) is 4-[4-[3-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]-6-(3,4-diphenylphenyl)-2-phenylpyrimidine.

What is the SMILES notation for 4-[4-[3-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]-6-(3,4-diphenylphenyl)-2-phenylpyrimidine?

The canonical SMILES for 4-[4-[3-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]-6-(3,4-diphenylphenyl)-2-phenylpyrimidine is CC1(C)c2ccccc2-c2ccc(-c3cccc(-c4ccc(-c5cc(-c6ccc(-c7ccccc7)c(-c7ccccc7)c6)nc(-c6ccccc6)n5)c5ccccc45)c3)cc21.

What is the InChIKey of 4-[4-[3-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]-6-(3,4-diphenylphenyl)-2-phenylpyrimidine?

The InChIKey is HROSIPAIVMXSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H42N2/c1-59(2)54-28-15-14-27-50(54)51-32-29-43(37-55(51)59)42-23-16-24-44(35-42)47-33-34-52(49-26-13-12-25-48(47)49)57-38-56(60-58(61-57)41-21-10-5-11-22-41)45-30-31-46(39-17-6-3-7-18-39)53(36-45)40-19-8-4-9-20-40/h3-38H,1-2H3.

What are the key properties of 4-[4-[3-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]-6-(3,4-diphenylphenyl)-2-phenylpyrimidine?

4-[4-[3-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]-6-(3,4-diphenylphenyl)-2-phenylpyrimidine has a molecular weight of 779.00 g/mol, XLogP of 15.61, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]-6-(3,4-diphenylphenyl)-2-phenylpyrimidine is sourced from PubChem (CID 168778323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).