4-[4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)naphthalen-1-yl]phenyl]-2,6-diphenylpyrimidine

C60H42N2 — CID 153302478

About 4-[4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)naphthalen-1-yl]phenyl]-2,6-diphenylpyrimidine

4-[4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)naphthalen-1-yl]phenyl]-2,6-diphenylpyrimidine (PubChem CID 153302478) has the molecular formula C60H42N2 and a molecular weight of 791.01 g/mol. Its IUPAC name is 4-[4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)naphthalen-1-yl]phenyl]-2,6-diphenylpyrimidine.

Molecular Properties

• Compound Name: 4-[4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)naphthalen-1-yl]phenyl]-2,6-diphenylpyrimidine
• PubChem CID: 153302478
• Molecular Formula: C60H42N2
• Molecular Weight: 791.01 g/mol
• Exact Mass: 790.33
• IUPAC Name: 4-[4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)naphthalen-1-yl]phenyl]-2,6-diphenylpyrimidine
• SMILES: CC1(C)c2ccccc2C2(c3ccccc3-c3c(-c4ccc(-c5ccc(-c6cc(-c7ccccc7)nc(-c7ccccc7)n6)cc5)c5ccccc45)cccc32)c2ccccc21
• InChI: InChI=1S/C60H42N2/c1-59(2)50-27-13-15-29-52(50)60(53-30-16-14-28-51(53)59)49-26-12-11-24-48(49)57-47(25-17-31-54(57)60)46-37-36-43(44-22-9-10-23-45(44)46)39-32-34-41(35-33-39)56-38-55(40-18-5-3-6-19-40)61-58(62-56)42-20-7-4-8-21-42/h3-38H,1-2H3
• InChIKey: SXBBPBJXRSMAOA-UHFFFAOYSA-N
• XLogP: 14.97
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.01
LogP ≤ 5	14.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)naphthalen-1-yl]phenyl]-2,6-diphenylpyrimidine?

The IUPAC name of 4-[4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)naphthalen-1-yl]phenyl]-2,6-diphenylpyrimidine (CID 153302478) is 4-[4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)naphthalen-1-yl]phenyl]-2,6-diphenylpyrimidine.

What is the SMILES notation for 4-[4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)naphthalen-1-yl]phenyl]-2,6-diphenylpyrimidine?

The canonical SMILES for 4-[4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)naphthalen-1-yl]phenyl]-2,6-diphenylpyrimidine is CC1(C)c2ccccc2C2(c3ccccc3-c3c(-c4ccc(-c5ccc(-c6cc(-c7ccccc7)nc(-c7ccccc7)n6)cc5)c5ccccc45)cccc32)c2ccccc21.

What is the InChIKey of 4-[4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)naphthalen-1-yl]phenyl]-2,6-diphenylpyrimidine?

The InChIKey is SXBBPBJXRSMAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H42N2/c1-59(2)50-27-13-15-29-52(50)60(53-30-16-14-28-51(53)59)49-26-12-11-24-48(49)57-47(25-17-31-54(57)60)46-37-36-43(44-22-9-10-23-45(44)46)39-32-34-41(35-33-39)56-38-55(40-18-5-3-6-19-40)61-58(62-56)42-20-7-4-8-21-42/h3-38H,1-2H3.

What are the key properties of 4-[4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)naphthalen-1-yl]phenyl]-2,6-diphenylpyrimidine?

4-[4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)naphthalen-1-yl]phenyl]-2,6-diphenylpyrimidine has a molecular weight of 791.01 g/mol, XLogP of 14.97, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)naphthalen-1-yl]phenyl]-2,6-diphenylpyrimidine is sourced from PubChem (CID 153302478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).