4-(9,9-diphenylfluoren-2-yl)-6-[4-(1,3,4,6,7,8,9-heptadeuteriodibenzofuran-2-yl)phenyl]-2-phenylpyrimidine

C53H34N2O — CID 171602172

About 4-(9,9-diphenylfluoren-2-yl)-6-[4-(1,3,4,6,7,8,9-heptadeuteriodibenzofuran-2-yl)phenyl]-2-phenylpyrimidine

4-(9,9-diphenylfluoren-2-yl)-6-[4-(1,3,4,6,7,8,9-heptadeuteriodibenzofuran-2-yl)phenyl]-2-phenylpyrimidine (PubChem CID 171602172) has the molecular formula C53H34N2O and a molecular weight of 721.91 g/mol. Its IUPAC name is 4-(9,9-diphenylfluoren-2-yl)-6-[4-(1,3,4,6,7,8,9-heptadeuteriodibenzofuran-2-yl)phenyl]-2-phenylpyrimidine.

Molecular Properties

• Compound Name: 4-(9,9-diphenylfluoren-2-yl)-6-[4-(1,3,4,6,7,8,9-heptadeuteriodibenzofuran-2-yl)phenyl]-2-phenylpyrimidine
• PubChem CID: 171602172
• Molecular Formula: C53H34N2O
• Molecular Weight: 721.91 g/mol
• Exact Mass: 721.31
• IUPAC Name: 4-(9,9-diphenylfluoren-2-yl)-6-[4-(1,3,4,6,7,8,9-heptadeuteriodibenzofuran-2-yl)phenyl]-2-phenylpyrimidine
• SMILES: [2H]c1c([2H])c([2H])c2c(oc3c([2H])c([2H])c(-c4ccc(-c5cc(-c6ccc7c(c6)C(c6ccccc6)(c6ccccc6)c6ccccc6-7)nc(-c6ccccc6)n5)cc4)c([2H])c32)c1[2H]
• InChI: InChI=1S/C53H34N2O/c1-4-14-37(15-5-1)52-54-48(36-26-24-35(25-27-36)38-29-31-51-45(32-38)44-21-11-13-23-50(44)56-51)34-49(55-52)39-28-30-43-42-20-10-12-22-46(42)53(47(43)33-39,40-16-6-2-7-17-40)41-18-8-3-9-19-41/h1-34H/i11D,13D,21D,23D,29D,31D,32D
• InChIKey: XWGPKDZIEJFDJX-QSFVNHEFSA-N
• XLogP: 13.41
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.91
LogP ≤ 5	13.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-(9,9-diphenylfluoren-2-yl)-6-[4-(1,3,4,6,7,8,9-heptadeuteriodibenzofuran-2-yl)phenyl]-2-phenylpyrimidine?

The IUPAC name of 4-(9,9-diphenylfluoren-2-yl)-6-[4-(1,3,4,6,7,8,9-heptadeuteriodibenzofuran-2-yl)phenyl]-2-phenylpyrimidine (CID 171602172) is 4-(9,9-diphenylfluoren-2-yl)-6-[4-(1,3,4,6,7,8,9-heptadeuteriodibenzofuran-2-yl)phenyl]-2-phenylpyrimidine.

What is the SMILES notation for 4-(9,9-diphenylfluoren-2-yl)-6-[4-(1,3,4,6,7,8,9-heptadeuteriodibenzofuran-2-yl)phenyl]-2-phenylpyrimidine?

The canonical SMILES for 4-(9,9-diphenylfluoren-2-yl)-6-[4-(1,3,4,6,7,8,9-heptadeuteriodibenzofuran-2-yl)phenyl]-2-phenylpyrimidine is [2H]c1c([2H])c([2H])c2c(oc3c([2H])c([2H])c(-c4ccc(-c5cc(-c6ccc7c(c6)C(c6ccccc6)(c6ccccc6)c6ccccc6-7)nc(-c6ccccc6)n5)cc4)c([2H])c32)c1[2H].

What is the InChIKey of 4-(9,9-diphenylfluoren-2-yl)-6-[4-(1,3,4,6,7,8,9-heptadeuteriodibenzofuran-2-yl)phenyl]-2-phenylpyrimidine?

The InChIKey is XWGPKDZIEJFDJX-QSFVNHEFSA-N. The full InChI is InChI=1S/C53H34N2O/c1-4-14-37(15-5-1)52-54-48(36-26-24-35(25-27-36)38-29-31-51-45(32-38)44-21-11-13-23-50(44)56-51)34-49(55-52)39-28-30-43-42-20-10-12-22-46(42)53(47(43)33-39,40-16-6-2-7-17-40)41-18-8-3-9-19-41/h1-34H/i11D,13D,21D,23D,29D,31D,32D.

What are the key properties of 4-(9,9-diphenylfluoren-2-yl)-6-[4-(1,3,4,6,7,8,9-heptadeuteriodibenzofuran-2-yl)phenyl]-2-phenylpyrimidine?

4-(9,9-diphenylfluoren-2-yl)-6-[4-(1,3,4,6,7,8,9-heptadeuteriodibenzofuran-2-yl)phenyl]-2-phenylpyrimidine has a molecular weight of 721.91 g/mol, XLogP of 13.41, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(9,9-diphenylfluoren-2-yl)-6-[4-(1,3,4,6,7,8,9-heptadeuteriodibenzofuran-2-yl)phenyl]-2-phenylpyrimidine is sourced from PubChem (CID 171602172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).