4-(9,9-dimethylfluoren-3-yl)-6-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-2-phenylpyrimidine

C41H28N2O — CID 164936996

About 4-(9,9-dimethylfluoren-3-yl)-6-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-2-phenylpyrimidine

4-(9,9-dimethylfluoren-3-yl)-6-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-2-phenylpyrimidine (PubChem CID 164936996) has the molecular formula C41H28N2O and a molecular weight of 564.69 g/mol. Its IUPAC name is 4-(9,9-dimethylfluoren-3-yl)-6-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-2-phenylpyrimidine.

Molecular Properties

• Compound Name: 4-(9,9-dimethylfluoren-3-yl)-6-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-2-phenylpyrimidine
• PubChem CID: 164936996
• Molecular Formula: C41H28N2O
• Molecular Weight: 564.69 g/mol
• Exact Mass: 564.22
• IUPAC Name: 4-(9,9-dimethylfluoren-3-yl)-6-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-2-phenylpyrimidine
• SMILES: CC1(C)c2ccccc2-c2cc(-c3cc(-c4ccc5c(c4)-c4cccc6cccc(c46)O5)nc(-c4ccccc4)n3)ccc21
• InChI: InChI=1S/C41H28N2O/c1-41(2)33-16-7-6-14-29(33)31-22-27(18-20-34(31)41)35-24-36(43-40(42-35)26-10-4-3-5-11-26)28-19-21-37-32(23-28)30-15-8-12-25-13-9-17-38(44-37)39(25)30/h3-24H,1-2H3
• InChIKey: PKHYBIWPVZQSKO-UHFFFAOYSA-N
• XLogP: 10.71
• TPSA: 35.01 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.69
LogP ≤ 5	10.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-(9,9-dimethylfluoren-3-yl)-6-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-2-phenylpyrimidine?

The IUPAC name of 4-(9,9-dimethylfluoren-3-yl)-6-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-2-phenylpyrimidine (CID 164936996) is 4-(9,9-dimethylfluoren-3-yl)-6-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-2-phenylpyrimidine.

What is the SMILES notation for 4-(9,9-dimethylfluoren-3-yl)-6-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-2-phenylpyrimidine?

The canonical SMILES for 4-(9,9-dimethylfluoren-3-yl)-6-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-2-phenylpyrimidine is CC1(C)c2ccccc2-c2cc(-c3cc(-c4ccc5c(c4)-c4cccc6cccc(c46)O5)nc(-c4ccccc4)n3)ccc21.

What is the InChIKey of 4-(9,9-dimethylfluoren-3-yl)-6-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-2-phenylpyrimidine?

The InChIKey is PKHYBIWPVZQSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H28N2O/c1-41(2)33-16-7-6-14-29(33)31-22-27(18-20-34(31)41)35-24-36(43-40(42-35)26-10-4-3-5-11-26)28-19-21-37-32(23-28)30-15-8-12-25-13-9-17-38(44-37)39(25)30/h3-24H,1-2H3.

What are the key properties of 4-(9,9-dimethylfluoren-3-yl)-6-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-2-phenylpyrimidine?

4-(9,9-dimethylfluoren-3-yl)-6-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-2-phenylpyrimidine has a molecular weight of 564.69 g/mol, XLogP of 10.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(9,9-dimethylfluoren-3-yl)-6-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-2-phenylpyrimidine is sourced from PubChem (CID 164936996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).