5-[2-[4-(7,7-dimethylbenzo[c]fluoren-10-yl)naphthalen-1-yl]-6-phenylpyrimidin-4-yl]quinoline

C₄₈H₃₃N₃ — CID 168777015

About 5-[2-[4-(7,7-dimethylbenzo[c]fluoren-10-yl)naphthalen-1-yl]-6-phenylpyrimidin-4-yl]quinoline

5-[2-[4-(7,7-dimethylbenzo[c]fluoren-10-yl)naphthalen-1-yl]-6-phenylpyrimidin-4-yl]quinoline (PubChem CID 168777015) has the molecular formula C₄₈H₃₃N₃ and a molecular weight of 651.81 g/mol. Its IUPAC name is 5-[2-[4-(7,7-dimethylbenzo[c]fluoren-10-yl)naphthalen-1-yl]-6-phenylpyrimidin-4-yl]quinoline.

Molecular Properties

• Compound Name: 5-[2-[4-(7,7-dimethylbenzo[c]fluoren-10-yl)naphthalen-1-yl]-6-phenylpyrimidin-4-yl]quinoline
• PubChem CID: 168777015
• Molecular Formula: C₄₈H₃₃N₃
• Molecular Weight: 651.81 g/mol
• Exact Mass: 651.27
• IUPAC Name: 5-[2-[4-(7,7-dimethylbenzo[c]fluoren-10-yl)naphthalen-1-yl]-6-phenylpyrimidin-4-yl]quinoline
• SMILES: CC1(C)c2ccc(-c3ccc(-c4nc(-c5ccccc5)cc(-c5cccc6ncccc56)n4)c4ccccc34)cc2-c2c1ccc1ccccc21
• InChI: InChI=1S/C48H33N3/c1-48(2)41-25-22-32(28-40(41)46-34-15-7-6-12-30(34)21-26-42(46)48)33-23-24-39(36-17-9-8-16-35(33)36)47-50-44(31-13-4-3-5-14-31)29-45(51-47)38-18-10-20-43-37(38)19-11-27-49-43/h3-29H,1-2H3
• InChIKey: YDIYWSIRKKEQNB-UHFFFAOYSA-N
• XLogP: 12.31
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.81
LogP ≤ 5	12.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(7,7-dimethylbenzo[c]fluoren-10-yl)naphthalen-1-yl]-6-phenylpyrimidin-4-yl]quinoline?

The IUPAC name of 5-[2-[4-(7,7-dimethylbenzo[c]fluoren-10-yl)naphthalen-1-yl]-6-phenylpyrimidin-4-yl]quinoline (CID 168777015) is 5-[2-[4-(7,7-dimethylbenzo[c]fluoren-10-yl)naphthalen-1-yl]-6-phenylpyrimidin-4-yl]quinoline.

What is the SMILES notation for 5-[2-[4-(7,7-dimethylbenzo[c]fluoren-10-yl)naphthalen-1-yl]-6-phenylpyrimidin-4-yl]quinoline?

The canonical SMILES for 5-[2-[4-(7,7-dimethylbenzo[c]fluoren-10-yl)naphthalen-1-yl]-6-phenylpyrimidin-4-yl]quinoline is CC1(C)c2ccc(-c3ccc(-c4nc(-c5ccccc5)cc(-c5cccc6ncccc56)n4)c4ccccc34)cc2-c2c1ccc1ccccc21.

What is the InChIKey of 5-[2-[4-(7,7-dimethylbenzo[c]fluoren-10-yl)naphthalen-1-yl]-6-phenylpyrimidin-4-yl]quinoline?

The InChIKey is YDIYWSIRKKEQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H33N3/c1-48(2)41-25-22-32(28-40(41)46-34-15-7-6-12-30(34)21-26-42(46)48)33-23-24-39(36-17-9-8-16-35(33)36)47-50-44(31-13-4-3-5-14-31)29-45(51-47)38-18-10-20-43-37(38)19-11-27-49-43/h3-29H,1-2H3.

What are the key properties of 5-[2-[4-(7,7-dimethylbenzo[c]fluoren-10-yl)naphthalen-1-yl]-6-phenylpyrimidin-4-yl]quinoline?

5-[2-[4-(7,7-dimethylbenzo[c]fluoren-10-yl)naphthalen-1-yl]-6-phenylpyrimidin-4-yl]quinoline has a molecular weight of 651.81 g/mol, XLogP of 12.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-(7,7-dimethylbenzo[c]fluoren-10-yl)naphthalen-1-yl]-6-phenylpyrimidin-4-yl]quinoline is sourced from PubChem (CID 168777015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 168777015 — identifiers, structure, computed properties (public domain)

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