4-[3-[6-[6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidin-4-yl]naphthalen-2-yl]phenyl]-9-phenylcarbazole

C63H43N3 — CID 176793198

About 4-[3-[6-[6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidin-4-yl]naphthalen-2-yl]phenyl]-9-phenylcarbazole

4-[3-[6-[6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidin-4-yl]naphthalen-2-yl]phenyl]-9-phenylcarbazole (PubChem CID 176793198) has the molecular formula C63H43N3 and a molecular weight of 842.06 g/mol. Its IUPAC name is 4-[3-[6-[6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidin-4-yl]naphthalen-2-yl]phenyl]-9-phenylcarbazole.

Molecular Properties

• Compound Name: 4-[3-[6-[6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidin-4-yl]naphthalen-2-yl]phenyl]-9-phenylcarbazole
• PubChem CID: 176793198
• Molecular Formula: C63H43N3
• Molecular Weight: 842.06 g/mol
• Exact Mass: 841.35
• IUPAC Name: 4-[3-[6-[6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidin-4-yl]naphthalen-2-yl]phenyl]-9-phenylcarbazole
• SMILES: CC1(C)c2cc3ccccc3cc2-c2c(-c3cc(-c4ccc5cc(-c6cccc(-c7cccc8c7c7ccccc7n8-c7ccccc7)c6)ccc5c4)nc(-c4ccccc4)n3)cccc21
• InChI: InChI=1S/C63H43N3/c1-63(2)54-27-14-26-51(60(54)53-37-42-18-9-10-19-43(42)38-55(53)63)57-39-56(64-62(65-57)40-16-5-3-6-17-40)48-33-32-45-34-44(30-31-46(45)36-48)41-20-13-21-47(35-41)50-25-15-29-59-61(50)52-24-11-12-28-58(52)66(59)49-22-7-4-8-23-49/h3-39H,1-2H3
• InChIKey: HOFJOAHHPXAXFM-UHFFFAOYSA-N
• XLogP: 16.52
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.06
LogP ≤ 5	16.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[3-[6-[6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidin-4-yl]naphthalen-2-yl]phenyl]-9-phenylcarbazole?

The IUPAC name of 4-[3-[6-[6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidin-4-yl]naphthalen-2-yl]phenyl]-9-phenylcarbazole (CID 176793198) is 4-[3-[6-[6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidin-4-yl]naphthalen-2-yl]phenyl]-9-phenylcarbazole.

What is the SMILES notation for 4-[3-[6-[6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidin-4-yl]naphthalen-2-yl]phenyl]-9-phenylcarbazole?

The canonical SMILES for 4-[3-[6-[6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidin-4-yl]naphthalen-2-yl]phenyl]-9-phenylcarbazole is CC1(C)c2cc3ccccc3cc2-c2c(-c3cc(-c4ccc5cc(-c6cccc(-c7cccc8c7c7ccccc7n8-c7ccccc7)c6)ccc5c4)nc(-c4ccccc4)n3)cccc21.

What is the InChIKey of 4-[3-[6-[6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidin-4-yl]naphthalen-2-yl]phenyl]-9-phenylcarbazole?

The InChIKey is HOFJOAHHPXAXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H43N3/c1-63(2)54-27-14-26-51(60(54)53-37-42-18-9-10-19-43(42)38-55(53)63)57-39-56(64-62(65-57)40-16-5-3-6-17-40)48-33-32-45-34-44(30-31-46(45)36-48)41-20-13-21-47(35-41)50-25-15-29-59-61(50)52-24-11-12-28-58(52)66(59)49-22-7-4-8-23-49/h3-39H,1-2H3.

What are the key properties of 4-[3-[6-[6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidin-4-yl]naphthalen-2-yl]phenyl]-9-phenylcarbazole?

4-[3-[6-[6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidin-4-yl]naphthalen-2-yl]phenyl]-9-phenylcarbazole has a molecular weight of 842.06 g/mol, XLogP of 16.52, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[6-[6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidin-4-yl]naphthalen-2-yl]phenyl]-9-phenylcarbazole is sourced from PubChem (CID 176793198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).