4-[4-[4-(11,11-dimethylbenzo[h]fluoren-1-yl)naphthalen-1-yl]naphthalen-1-yl]-6-naphthalen-2-yl-2-phenylpyrimidine

C59H40N2 — CID 168778651

About 4-[4-[4-(11,11-dimethylbenzo[h]fluoren-1-yl)naphthalen-1-yl]naphthalen-1-yl]-6-naphthalen-2-yl-2-phenylpyrimidine

4-[4-[4-(11,11-dimethylbenzo[h]fluoren-1-yl)naphthalen-1-yl]naphthalen-1-yl]-6-naphthalen-2-yl-2-phenylpyrimidine (PubChem CID 168778651) has the molecular formula C59H40N2 and a molecular weight of 776.98 g/mol. Its IUPAC name is 4-[4-[4-(11,11-dimethylbenzo[h]fluoren-1-yl)naphthalen-1-yl]naphthalen-1-yl]-6-naphthalen-2-yl-2-phenylpyrimidine.

Molecular Properties

• Compound Name: 4-[4-[4-(11,11-dimethylbenzo[h]fluoren-1-yl)naphthalen-1-yl]naphthalen-1-yl]-6-naphthalen-2-yl-2-phenylpyrimidine
• PubChem CID: 168778651
• Molecular Formula: C59H40N2
• Molecular Weight: 776.98 g/mol
• Exact Mass: 776.32
• IUPAC Name: 4-[4-[4-(11,11-dimethylbenzo[h]fluoren-1-yl)naphthalen-1-yl]naphthalen-1-yl]-6-naphthalen-2-yl-2-phenylpyrimidine
• SMILES: CC1(C)c2cc3ccccc3cc2-c2cccc(-c3ccc(-c4ccc(-c5cc(-c6ccc7ccccc7c6)nc(-c6ccccc6)n5)c5ccccc45)c4ccccc34)c21
• InChI: InChI=1S/C59H40N2/c1-59(2)54-35-41-20-9-8-19-40(41)34-53(54)52-26-14-25-51(57(52)59)49-30-29-47(43-21-10-11-22-44(43)49)48-31-32-50(46-24-13-12-23-45(46)48)56-36-55(60-58(61-56)38-16-4-3-5-17-38)42-28-27-37-15-6-7-18-39(37)33-42/h3-36H,1-2H3
• InChIKey: DBJVZESRRMTJLZ-UHFFFAOYSA-N
• XLogP: 15.73
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.98
LogP ≤ 5	15.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(11,11-dimethylbenzo[h]fluoren-1-yl)naphthalen-1-yl]naphthalen-1-yl]-6-naphthalen-2-yl-2-phenylpyrimidine?

The IUPAC name of 4-[4-[4-(11,11-dimethylbenzo[h]fluoren-1-yl)naphthalen-1-yl]naphthalen-1-yl]-6-naphthalen-2-yl-2-phenylpyrimidine (CID 168778651) is 4-[4-[4-(11,11-dimethylbenzo[h]fluoren-1-yl)naphthalen-1-yl]naphthalen-1-yl]-6-naphthalen-2-yl-2-phenylpyrimidine.

What is the SMILES notation for 4-[4-[4-(11,11-dimethylbenzo[h]fluoren-1-yl)naphthalen-1-yl]naphthalen-1-yl]-6-naphthalen-2-yl-2-phenylpyrimidine?

The canonical SMILES for 4-[4-[4-(11,11-dimethylbenzo[h]fluoren-1-yl)naphthalen-1-yl]naphthalen-1-yl]-6-naphthalen-2-yl-2-phenylpyrimidine is CC1(C)c2cc3ccccc3cc2-c2cccc(-c3ccc(-c4ccc(-c5cc(-c6ccc7ccccc7c6)nc(-c6ccccc6)n5)c5ccccc45)c4ccccc34)c21.

What is the InChIKey of 4-[4-[4-(11,11-dimethylbenzo[h]fluoren-1-yl)naphthalen-1-yl]naphthalen-1-yl]-6-naphthalen-2-yl-2-phenylpyrimidine?

The InChIKey is DBJVZESRRMTJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H40N2/c1-59(2)54-35-41-20-9-8-19-40(41)34-53(54)52-26-14-25-51(57(52)59)49-30-29-47(43-21-10-11-22-44(43)49)48-31-32-50(46-24-13-12-23-45(46)48)56-36-55(60-58(61-56)38-16-4-3-5-17-38)42-28-27-37-15-6-7-18-39(37)33-42/h3-36H,1-2H3.

What are the key properties of 4-[4-[4-(11,11-dimethylbenzo[h]fluoren-1-yl)naphthalen-1-yl]naphthalen-1-yl]-6-naphthalen-2-yl-2-phenylpyrimidine?

4-[4-[4-(11,11-dimethylbenzo[h]fluoren-1-yl)naphthalen-1-yl]naphthalen-1-yl]-6-naphthalen-2-yl-2-phenylpyrimidine has a molecular weight of 776.98 g/mol, XLogP of 15.73, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-(11,11-dimethylbenzo[h]fluoren-1-yl)naphthalen-1-yl]naphthalen-1-yl]-6-naphthalen-2-yl-2-phenylpyrimidine is sourced from PubChem (CID 168778651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).