4-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-6-(9,9'-spirobi[fluorene]-1-yl)pyrimidine

C60H40N2 — CID 176795253

About 4-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-6-(9,9'-spirobi[fluorene]-1-yl)pyrimidine

4-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-6-(9,9'-spirobi[fluorene]-1-yl)pyrimidine (PubChem CID 176795253) has the molecular formula C60H40N2 and a molecular weight of 788.99 g/mol. Its IUPAC name is 4-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-6-(9,9'-spirobi[fluorene]-1-yl)pyrimidine.

Molecular Properties

• Compound Name: 4-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-6-(9,9'-spirobi[fluorene]-1-yl)pyrimidine
• PubChem CID: 176795253
• Molecular Formula: C60H40N2
• Molecular Weight: 788.99 g/mol
• Exact Mass: 788.32
• IUPAC Name: 4-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-6-(9,9'-spirobi[fluorene]-1-yl)pyrimidine
• SMILES: CC1(C)c2cc3ccccc3cc2-c2c(-c3cccc(-c4cc(-c5cccc6c5C5(c7ccccc7-c7ccccc75)c5ccccc5-6)nc(-c5ccccc5)n4)c3)cccc21
• InChI: InChI=1S/C60H40N2/c1-59(2)52-32-16-26-42(56(52)48-34-38-19-6-7-20-39(38)35-53(48)59)40-21-14-22-41(33-40)54-36-55(62-58(61-54)37-17-4-3-5-18-37)47-28-15-27-46-45-25-10-13-31-51(45)60(57(46)47)49-29-11-8-23-43(49)44-24-9-12-30-50(44)60/h3-36H,1-2H3
• InChIKey: YVVCFYIWGPZPTF-UHFFFAOYSA-N
• XLogP: 14.95
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.99
LogP ≤ 5	14.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 4-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-6-(9,9'-spirobi[fluorene]-1-yl)pyrimidine?

The IUPAC name of 4-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-6-(9,9'-spirobi[fluorene]-1-yl)pyrimidine (CID 176795253) is 4-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-6-(9,9'-spirobi[fluorene]-1-yl)pyrimidine.

What is the SMILES notation for 4-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-6-(9,9'-spirobi[fluorene]-1-yl)pyrimidine?

The canonical SMILES for 4-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-6-(9,9'-spirobi[fluorene]-1-yl)pyrimidine is CC1(C)c2cc3ccccc3cc2-c2c(-c3cccc(-c4cc(-c5cccc6c5C5(c7ccccc7-c7ccccc75)c5ccccc5-6)nc(-c5ccccc5)n4)c3)cccc21.

What is the InChIKey of 4-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-6-(9,9'-spirobi[fluorene]-1-yl)pyrimidine?

The InChIKey is YVVCFYIWGPZPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H40N2/c1-59(2)52-32-16-26-42(56(52)48-34-38-19-6-7-20-39(38)35-53(48)59)40-21-14-22-41(33-40)54-36-55(62-58(61-54)37-17-4-3-5-18-37)47-28-15-27-46-45-25-10-13-31-51(45)60(57(46)47)49-29-11-8-23-43(49)44-24-9-12-30-50(44)60/h3-36H,1-2H3.

What are the key properties of 4-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-6-(9,9'-spirobi[fluorene]-1-yl)pyrimidine?

4-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-6-(9,9'-spirobi[fluorene]-1-yl)pyrimidine has a molecular weight of 788.99 g/mol, XLogP of 14.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-6-(9,9'-spirobi[fluorene]-1-yl)pyrimidine is sourced from PubChem (CID 176795253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).