5-[6-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]naphthalen-1-yl]-2-methyl-1,2-dihydrobenzo[b]carbazole

C52H39N3 — CID 134603629

About 5-[6-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]naphthalen-1-yl]-2-methyl-1,2-dihydrobenzo[b]carbazole

5-[6-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]naphthalen-1-yl]-2-methyl-1,2-dihydrobenzo[b]carbazole (PubChem CID 134603629) has the molecular formula C52H39N3 and a molecular weight of 705.91 g/mol. Its IUPAC name is 5-[6-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]naphthalen-1-yl]-2-methyl-1,2-dihydrobenzo[b]carbazole.

Molecular Properties

• Compound Name: 5-[6-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]naphthalen-1-yl]-2-methyl-1,2-dihydrobenzo[b]carbazole
• PubChem CID: 134603629
• Molecular Formula: C52H39N3
• Molecular Weight: 705.91 g/mol
• Exact Mass: 705.31
• IUPAC Name: 5-[6-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]naphthalen-1-yl]-2-methyl-1,2-dihydrobenzo[b]carbazole
• SMILES: CC1C=Cc2c(c3cc4ccccc4cc3n2-c2cccc3cc(-c4nc(-c5ccccc5)cc(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)n4)ccc23)C1
• InChI: InChI=1S/C52H39N3/c1-32-20-25-49-42(26-32)43-28-34-14-7-8-15-35(34)30-50(43)55(49)48-19-11-16-36-27-38(22-23-39(36)48)51-53-46(33-12-5-4-6-13-33)31-47(54-51)37-21-24-41-40-17-9-10-18-44(40)52(2,3)45(41)29-37/h4-25,27-32H,26H2,1-3H3
• InChIKey: MTPWSCIDPBYFNQ-UHFFFAOYSA-N
• XLogP: 13.24
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.91
LogP ≤ 5	13.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5-[6-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]naphthalen-1-yl]-2-methyl-1,2-dihydrobenzo[b]carbazole?

The IUPAC name of 5-[6-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]naphthalen-1-yl]-2-methyl-1,2-dihydrobenzo[b]carbazole (CID 134603629) is 5-[6-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]naphthalen-1-yl]-2-methyl-1,2-dihydrobenzo[b]carbazole.

What is the SMILES notation for 5-[6-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]naphthalen-1-yl]-2-methyl-1,2-dihydrobenzo[b]carbazole?

The canonical SMILES for 5-[6-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]naphthalen-1-yl]-2-methyl-1,2-dihydrobenzo[b]carbazole is CC1C=Cc2c(c3cc4ccccc4cc3n2-c2cccc3cc(-c4nc(-c5ccccc5)cc(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)n4)ccc23)C1.

What is the InChIKey of 5-[6-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]naphthalen-1-yl]-2-methyl-1,2-dihydrobenzo[b]carbazole?

The InChIKey is MTPWSCIDPBYFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H39N3/c1-32-20-25-49-42(26-32)43-28-34-14-7-8-15-35(34)30-50(43)55(49)48-19-11-16-36-27-38(22-23-39(36)48)51-53-46(33-12-5-4-6-13-33)31-47(54-51)37-21-24-41-40-17-9-10-18-44(40)52(2,3)45(41)29-37/h4-25,27-32H,26H2,1-3H3.

What are the key properties of 5-[6-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]naphthalen-1-yl]-2-methyl-1,2-dihydrobenzo[b]carbazole?

5-[6-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]naphthalen-1-yl]-2-methyl-1,2-dihydrobenzo[b]carbazole has a molecular weight of 705.91 g/mol, XLogP of 13.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]naphthalen-1-yl]-2-methyl-1,2-dihydrobenzo[b]carbazole is sourced from PubChem (CID 134603629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).