4-[4-[5-(4,6-diphenylpyrimidin-2-yl)cyclohexa-2,4-dien-1-yl]naphthalen-2-yl]-10,10-dimethyl-2-phenylindeno[1,2-g]quinoline

C56H41N3 — CID 146595034

About 4-[4-[5-(4,6-diphenylpyrimidin-2-yl)cyclohexa-2,4-dien-1-yl]naphthalen-2-yl]-10,10-dimethyl-2-phenylindeno[1,2-g]quinoline

4-[4-[5-(4,6-diphenylpyrimidin-2-yl)cyclohexa-2,4-dien-1-yl]naphthalen-2-yl]-10,10-dimethyl-2-phenylindeno[1,2-g]quinoline (PubChem CID 146595034) has the molecular formula C56H41N3 and a molecular weight of 755.97 g/mol. Its IUPAC name is 4-[4-[5-(4,6-diphenylpyrimidin-2-yl)cyclohexa-2,4-dien-1-yl]naphthalen-2-yl]-10,10-dimethyl-2-phenylindeno[1,2-g]quinoline.

Molecular Properties

• Compound Name: 4-[4-[5-(4,6-diphenylpyrimidin-2-yl)cyclohexa-2,4-dien-1-yl]naphthalen-2-yl]-10,10-dimethyl-2-phenylindeno[1,2-g]quinoline
• PubChem CID: 146595034
• Molecular Formula: C56H41N3
• Molecular Weight: 755.97 g/mol
• Exact Mass: 755.33
• IUPAC Name: 4-[4-[5-(4,6-diphenylpyrimidin-2-yl)cyclohexa-2,4-dien-1-yl]naphthalen-2-yl]-10,10-dimethyl-2-phenylindeno[1,2-g]quinoline
• SMILES: CC1(C)c2ccccc2-c2cc3c(-c4cc(C5C=CC=C(c6nc(-c7ccccc7)cc(-c7ccccc7)n6)C5)c5ccccc5c4)cc(-c4ccccc4)nc3cc21
• InChI: InChI=1S/C56H41N3/c1-56(2)49-28-15-14-27-44(49)47-32-48-46(33-51(36-17-6-3-7-18-36)57-54(48)34-50(47)56)42-30-39-23-12-13-26-43(39)45(31-42)40-24-16-25-41(29-40)55-58-52(37-19-8-4-9-20-37)35-53(59-55)38-21-10-5-11-22-38/h3-28,30-35,40H,29H2,1-2H3
• InChIKey: LPOBEXRWYJINJU-UHFFFAOYSA-N
• XLogP: 14.28
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.97
LogP ≤ 5	14.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-(4,6-diphenylpyrimidin-2-yl)cyclohexa-2,4-dien-1-yl]naphthalen-2-yl]-10,10-dimethyl-2-phenylindeno[1,2-g]quinoline?

The IUPAC name of 4-[4-[5-(4,6-diphenylpyrimidin-2-yl)cyclohexa-2,4-dien-1-yl]naphthalen-2-yl]-10,10-dimethyl-2-phenylindeno[1,2-g]quinoline (CID 146595034) is 4-[4-[5-(4,6-diphenylpyrimidin-2-yl)cyclohexa-2,4-dien-1-yl]naphthalen-2-yl]-10,10-dimethyl-2-phenylindeno[1,2-g]quinoline.

What is the SMILES notation for 4-[4-[5-(4,6-diphenylpyrimidin-2-yl)cyclohexa-2,4-dien-1-yl]naphthalen-2-yl]-10,10-dimethyl-2-phenylindeno[1,2-g]quinoline?

The canonical SMILES for 4-[4-[5-(4,6-diphenylpyrimidin-2-yl)cyclohexa-2,4-dien-1-yl]naphthalen-2-yl]-10,10-dimethyl-2-phenylindeno[1,2-g]quinoline is CC1(C)c2ccccc2-c2cc3c(-c4cc(C5C=CC=C(c6nc(-c7ccccc7)cc(-c7ccccc7)n6)C5)c5ccccc5c4)cc(-c4ccccc4)nc3cc21.

What is the InChIKey of 4-[4-[5-(4,6-diphenylpyrimidin-2-yl)cyclohexa-2,4-dien-1-yl]naphthalen-2-yl]-10,10-dimethyl-2-phenylindeno[1,2-g]quinoline?

The InChIKey is LPOBEXRWYJINJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H41N3/c1-56(2)49-28-15-14-27-44(49)47-32-48-46(33-51(36-17-6-3-7-18-36)57-54(48)34-50(47)56)42-30-39-23-12-13-26-43(39)45(31-42)40-24-16-25-41(29-40)55-58-52(37-19-8-4-9-20-37)35-53(59-55)38-21-10-5-11-22-38/h3-28,30-35,40H,29H2,1-2H3.

What are the key properties of 4-[4-[5-(4,6-diphenylpyrimidin-2-yl)cyclohexa-2,4-dien-1-yl]naphthalen-2-yl]-10,10-dimethyl-2-phenylindeno[1,2-g]quinoline?

4-[4-[5-(4,6-diphenylpyrimidin-2-yl)cyclohexa-2,4-dien-1-yl]naphthalen-2-yl]-10,10-dimethyl-2-phenylindeno[1,2-g]quinoline has a molecular weight of 755.97 g/mol, XLogP of 14.28, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[5-(4,6-diphenylpyrimidin-2-yl)cyclohexa-2,4-dien-1-yl]naphthalen-2-yl]-10,10-dimethyl-2-phenylindeno[1,2-g]quinoline is sourced from PubChem (CID 146595034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).