4-[6'-(5,6-dimethyl-4a,5,6,7-tetrahydronaphthalen-2-yl)-9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl]-2,6-diphenylpyrimidine

C56H46N2 — CID 155475727

About 4-[6'-(5,6-dimethyl-4a,5,6,7-tetrahydronaphthalen-2-yl)-9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl]-2,6-diphenylpyrimidine

4-[6'-(5,6-dimethyl-4a,5,6,7-tetrahydronaphthalen-2-yl)-9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl]-2,6-diphenylpyrimidine (PubChem CID 155475727) has the molecular formula C56H46N2 and a molecular weight of 747.00 g/mol. Its IUPAC name is 4-[6'-(5,6-dimethyl-4a,5,6,7-tetrahydronaphthalen-2-yl)-9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl]-2,6-diphenylpyrimidine.

Molecular Properties

• Compound Name: 4-[6'-(5,6-dimethyl-4a,5,6,7-tetrahydronaphthalen-2-yl)-9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl]-2,6-diphenylpyrimidine
• PubChem CID: 155475727
• Molecular Formula: C56H46N2
• Molecular Weight: 747.00 g/mol
• Exact Mass: 746.37
• IUPAC Name: 4-[6'-(5,6-dimethyl-4a,5,6,7-tetrahydronaphthalen-2-yl)-9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl]-2,6-diphenylpyrimidine
• SMILES: CC1CC=C2C=C(c3ccc4c(c3)-c3c(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)cccc3C43c4ccccc4C(C)(C)c4ccccc43)C=CC2C1C
• InChI: InChI=1S/C56H46N2/c1-35-26-27-41-32-39(28-30-42(41)36(35)2)40-29-31-45-44(33-40)53-43(52-34-51(37-16-7-5-8-17-37)57-54(58-52)38-18-9-6-10-19-38)20-15-25-50(53)56(45)48-23-13-11-21-46(48)55(3,4)47-22-12-14-24-49(47)56/h5-25,27-36,42H,26H2,1-4H3
• InChIKey: WACJZMIOXDTILA-UHFFFAOYSA-N
• XLogP: 13.65
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.00
LogP ≤ 5	13.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 4-[6'-(5,6-dimethyl-4a,5,6,7-tetrahydronaphthalen-2-yl)-9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl]-2,6-diphenylpyrimidine?

The IUPAC name of 4-[6'-(5,6-dimethyl-4a,5,6,7-tetrahydronaphthalen-2-yl)-9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl]-2,6-diphenylpyrimidine (CID 155475727) is 4-[6'-(5,6-dimethyl-4a,5,6,7-tetrahydronaphthalen-2-yl)-9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl]-2,6-diphenylpyrimidine.

What is the SMILES notation for 4-[6'-(5,6-dimethyl-4a,5,6,7-tetrahydronaphthalen-2-yl)-9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl]-2,6-diphenylpyrimidine?

The canonical SMILES for 4-[6'-(5,6-dimethyl-4a,5,6,7-tetrahydronaphthalen-2-yl)-9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl]-2,6-diphenylpyrimidine is CC1CC=C2C=C(c3ccc4c(c3)-c3c(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)cccc3C43c4ccccc4C(C)(C)c4ccccc43)C=CC2C1C.

What is the InChIKey of 4-[6'-(5,6-dimethyl-4a,5,6,7-tetrahydronaphthalen-2-yl)-9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl]-2,6-diphenylpyrimidine?

The InChIKey is WACJZMIOXDTILA-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H46N2/c1-35-26-27-41-32-39(28-30-42(41)36(35)2)40-29-31-45-44(33-40)53-43(52-34-51(37-16-7-5-8-17-37)57-54(58-52)38-18-9-6-10-19-38)20-15-25-50(53)56(45)48-23-13-11-21-46(48)55(3,4)47-22-12-14-24-49(47)56/h5-25,27-36,42H,26H2,1-4H3.

What are the key properties of 4-[6'-(5,6-dimethyl-4a,5,6,7-tetrahydronaphthalen-2-yl)-9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl]-2,6-diphenylpyrimidine?

4-[6'-(5,6-dimethyl-4a,5,6,7-tetrahydronaphthalen-2-yl)-9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl]-2,6-diphenylpyrimidine has a molecular weight of 747.00 g/mol, XLogP of 13.65, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6'-(5,6-dimethyl-4a,5,6,7-tetrahydronaphthalen-2-yl)-9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl]-2,6-diphenylpyrimidine is sourced from PubChem (CID 155475727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).