6-[4-[6-[6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidin-4-yl]naphthalen-2-yl]phenyl]quinoline

C54H37N3 — CID 176795212

About 6-[4-[6-[6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidin-4-yl]naphthalen-2-yl]phenyl]quinoline

6-[4-[6-[6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidin-4-yl]naphthalen-2-yl]phenyl]quinoline (PubChem CID 176795212) has the molecular formula C54H37N3 and a molecular weight of 727.91 g/mol. Its IUPAC name is 6-[4-[6-[6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidin-4-yl]naphthalen-2-yl]phenyl]quinoline.

Molecular Properties

• Compound Name: 6-[4-[6-[6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidin-4-yl]naphthalen-2-yl]phenyl]quinoline
• PubChem CID: 176795212
• Molecular Formula: C54H37N3
• Molecular Weight: 727.91 g/mol
• Exact Mass: 727.30
• IUPAC Name: 6-[4-[6-[6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidin-4-yl]naphthalen-2-yl]phenyl]quinoline
• SMILES: CC1(C)c2cc3ccccc3cc2-c2c(-c3cc(-c4ccc5cc(-c6ccc(-c7ccc8ncccc8c7)cc6)ccc5c4)nc(-c4ccccc4)n3)cccc21
• InChI: InChI=1S/C54H37N3/c1-54(2)47-16-8-15-45(52(47)46-31-37-12-6-7-13-38(37)32-48(46)54)51-33-50(56-53(57-51)36-10-4-3-5-11-36)44-24-23-41-28-39(21-22-42(41)30-44)34-17-19-35(20-18-34)40-25-26-49-43(29-40)14-9-27-55-49/h3-33H,1-2H3
• InChIKey: GTKUNIIEEKIBMN-UHFFFAOYSA-N
• XLogP: 13.97
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.91
LogP ≤ 5	13.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 6-[4-[6-[6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidin-4-yl]naphthalen-2-yl]phenyl]quinoline?

The IUPAC name of 6-[4-[6-[6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidin-4-yl]naphthalen-2-yl]phenyl]quinoline (CID 176795212) is 6-[4-[6-[6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidin-4-yl]naphthalen-2-yl]phenyl]quinoline.

What is the SMILES notation for 6-[4-[6-[6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidin-4-yl]naphthalen-2-yl]phenyl]quinoline?

The canonical SMILES for 6-[4-[6-[6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidin-4-yl]naphthalen-2-yl]phenyl]quinoline is CC1(C)c2cc3ccccc3cc2-c2c(-c3cc(-c4ccc5cc(-c6ccc(-c7ccc8ncccc8c7)cc6)ccc5c4)nc(-c4ccccc4)n3)cccc21.

What is the InChIKey of 6-[4-[6-[6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidin-4-yl]naphthalen-2-yl]phenyl]quinoline?

The InChIKey is GTKUNIIEEKIBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H37N3/c1-54(2)47-16-8-15-45(52(47)46-31-37-12-6-7-13-38(37)32-48(46)54)51-33-50(56-53(57-51)36-10-4-3-5-11-36)44-24-23-41-28-39(21-22-42(41)30-44)34-17-19-35(20-18-34)40-25-26-49-43(29-40)14-9-27-55-49/h3-33H,1-2H3.

What are the key properties of 6-[4-[6-[6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidin-4-yl]naphthalen-2-yl]phenyl]quinoline?

6-[4-[6-[6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidin-4-yl]naphthalen-2-yl]phenyl]quinoline has a molecular weight of 727.91 g/mol, XLogP of 13.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[6-[6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidin-4-yl]naphthalen-2-yl]phenyl]quinoline is sourced from PubChem (CID 176795212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).