4-cyclohexa-1,5-dien-1-yl-2-[4-[6-[3-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]phenyl]-6-phenylpyrimidine

C53H40N2 — CID 137381315

About 4-cyclohexa-1,5-dien-1-yl-2-[4-[6-[3-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]phenyl]-6-phenylpyrimidine

4-cyclohexa-1,5-dien-1-yl-2-[4-[6-[3-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]phenyl]-6-phenylpyrimidine (PubChem CID 137381315) has the molecular formula C53H40N2 and a molecular weight of 704.92 g/mol. Its IUPAC name is 4-cyclohexa-1,5-dien-1-yl-2-[4-[6-[3-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]phenyl]-6-phenylpyrimidine.

Molecular Properties

• Compound Name: 4-cyclohexa-1,5-dien-1-yl-2-[4-[6-[3-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]phenyl]-6-phenylpyrimidine
• PubChem CID: 137381315
• Molecular Formula: C53H40N2
• Molecular Weight: 704.92 g/mol
• Exact Mass: 704.32
• IUPAC Name: 4-cyclohexa-1,5-dien-1-yl-2-[4-[6-[3-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]phenyl]-6-phenylpyrimidine
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3cccc(-c4ccc5c(-c6ccc(-c7nc(C8=CCCC=C8)cc(-c8ccccc8)n7)cc6)cccc5c4)c3)cc21
• InChI: InChI=1S/C53H40N2/c1-53(2)48-22-10-9-20-46(48)47-30-28-42(33-49(47)53)40-18-11-17-39(31-40)41-27-29-45-43(32-41)19-12-21-44(45)35-23-25-38(26-24-35)52-54-50(36-13-5-3-6-14-36)34-51(55-52)37-15-7-4-8-16-37/h3,5-7,9-34H,4,8H2,1-2H3
• InChIKey: JBURWAHVEMEQCL-UHFFFAOYSA-N
• XLogP: 14.00
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.92
LogP ≤ 5	14.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexa-1,5-dien-1-yl-2-[4-[6-[3-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]phenyl]-6-phenylpyrimidine?

The IUPAC name of 4-cyclohexa-1,5-dien-1-yl-2-[4-[6-[3-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]phenyl]-6-phenylpyrimidine (CID 137381315) is 4-cyclohexa-1,5-dien-1-yl-2-[4-[6-[3-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]phenyl]-6-phenylpyrimidine.

What is the SMILES notation for 4-cyclohexa-1,5-dien-1-yl-2-[4-[6-[3-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]phenyl]-6-phenylpyrimidine?

The canonical SMILES for 4-cyclohexa-1,5-dien-1-yl-2-[4-[6-[3-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]phenyl]-6-phenylpyrimidine is CC1(C)c2ccccc2-c2ccc(-c3cccc(-c4ccc5c(-c6ccc(-c7nc(C8=CCCC=C8)cc(-c8ccccc8)n7)cc6)cccc5c4)c3)cc21.

What is the InChIKey of 4-cyclohexa-1,5-dien-1-yl-2-[4-[6-[3-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]phenyl]-6-phenylpyrimidine?

The InChIKey is JBURWAHVEMEQCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H40N2/c1-53(2)48-22-10-9-20-46(48)47-30-28-42(33-49(47)53)40-18-11-17-39(31-40)41-27-29-45-43(32-41)19-12-21-44(45)35-23-25-38(26-24-35)52-54-50(36-13-5-3-6-14-36)34-51(55-52)37-15-7-4-8-16-37/h3,5-7,9-34H,4,8H2,1-2H3.

What are the key properties of 4-cyclohexa-1,5-dien-1-yl-2-[4-[6-[3-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]phenyl]-6-phenylpyrimidine?

4-cyclohexa-1,5-dien-1-yl-2-[4-[6-[3-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]phenyl]-6-phenylpyrimidine has a molecular weight of 704.92 g/mol, XLogP of 14.00, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclohexa-1,5-dien-1-yl-2-[4-[6-[3-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]phenyl]-6-phenylpyrimidine is sourced from PubChem (CID 137381315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).