6-[4-[3-(12,12-dimethylspiro[5a,10b-dihydroindeno[1,2-b]fluorene-6,1'-cyclohexane]-4-yl)phenyl]phenyl]-2,3,5-triphenyl-1,2-dihydropyrazine

C61H52N2 — CID 166902849

About 6-[4-[3-(12,12-dimethylspiro[5a,10b-dihydroindeno[1,2-b]fluorene-6,1'-cyclohexane]-4-yl)phenyl]phenyl]-2,3,5-triphenyl-1,2-dihydropyrazine

6-[4-[3-(12,12-dimethylspiro[5a,10b-dihydroindeno[1,2-b]fluorene-6,1'-cyclohexane]-4-yl)phenyl]phenyl]-2,3,5-triphenyl-1,2-dihydropyrazine (PubChem CID 166902849) has the molecular formula C61H52N2 and a molecular weight of 813.10 g/mol. Its IUPAC name is 6-[4-[3-(12,12-dimethylspiro[5a,10b-dihydroindeno[1,2-b]fluorene-6,1'-cyclohexane]-4-yl)phenyl]phenyl]-2,3,5-triphenyl-1,2-dihydropyrazine.

Molecular Properties

• Compound Name: 6-[4-[3-(12,12-dimethylspiro[5a,10b-dihydroindeno[1,2-b]fluorene-6,1'-cyclohexane]-4-yl)phenyl]phenyl]-2,3,5-triphenyl-1,2-dihydropyrazine
• PubChem CID: 166902849
• Molecular Formula: C61H52N2
• Molecular Weight: 813.10 g/mol
• Exact Mass: 812.41
• IUPAC Name: 6-[4-[3-(12,12-dimethylspiro[5a,10b-dihydroindeno[1,2-b]fluorene-6,1'-cyclohexane]-4-yl)phenyl]phenyl]-2,3,5-triphenyl-1,2-dihydropyrazine
• SMILES: CC1(C)C2=CC3c4ccccc4C4(CCCCC4)C3C=C2c2c(-c3cccc(-c4ccc(C5=C(c6ccccc6)N=C(c6ccccc6)C(c6ccccc6)N5)cc4)c3)cccc21
• InChI: InChI=1S/C61H52N2/c1-60(2)52-30-18-28-47(55(52)50-39-54-49(38-53(50)60)48-27-13-14-29-51(48)61(54)35-15-6-16-36-61)46-26-17-25-45(37-46)40-31-33-44(34-32-40)59-58(43-23-11-5-12-24-43)62-56(41-19-7-3-8-20-41)57(63-59)42-21-9-4-10-22-42/h3-5,7-14,17-34,37-39,49,54,57,63H,6,15-16,35-36H2,1-2H3
• InChIKey: PWEWFIOLHHBKMC-UHFFFAOYSA-N
• XLogP: 14.91
• TPSA: 24.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.10
LogP ≤ 5	14.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-(12,12-dimethylspiro[5a,10b-dihydroindeno[1,2-b]fluorene-6,1'-cyclohexane]-4-yl)phenyl]phenyl]-2,3,5-triphenyl-1,2-dihydropyrazine?

The IUPAC name of 6-[4-[3-(12,12-dimethylspiro[5a,10b-dihydroindeno[1,2-b]fluorene-6,1'-cyclohexane]-4-yl)phenyl]phenyl]-2,3,5-triphenyl-1,2-dihydropyrazine (CID 166902849) is 6-[4-[3-(12,12-dimethylspiro[5a,10b-dihydroindeno[1,2-b]fluorene-6,1'-cyclohexane]-4-yl)phenyl]phenyl]-2,3,5-triphenyl-1,2-dihydropyrazine.

What is the SMILES notation for 6-[4-[3-(12,12-dimethylspiro[5a,10b-dihydroindeno[1,2-b]fluorene-6,1'-cyclohexane]-4-yl)phenyl]phenyl]-2,3,5-triphenyl-1,2-dihydropyrazine?

The canonical SMILES for 6-[4-[3-(12,12-dimethylspiro[5a,10b-dihydroindeno[1,2-b]fluorene-6,1'-cyclohexane]-4-yl)phenyl]phenyl]-2,3,5-triphenyl-1,2-dihydropyrazine is CC1(C)C2=CC3c4ccccc4C4(CCCCC4)C3C=C2c2c(-c3cccc(-c4ccc(C5=C(c6ccccc6)N=C(c6ccccc6)C(c6ccccc6)N5)cc4)c3)cccc21.

What is the InChIKey of 6-[4-[3-(12,12-dimethylspiro[5a,10b-dihydroindeno[1,2-b]fluorene-6,1'-cyclohexane]-4-yl)phenyl]phenyl]-2,3,5-triphenyl-1,2-dihydropyrazine?

The InChIKey is PWEWFIOLHHBKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H52N2/c1-60(2)52-30-18-28-47(55(52)50-39-54-49(38-53(50)60)48-27-13-14-29-51(48)61(54)35-15-6-16-36-61)46-26-17-25-45(37-46)40-31-33-44(34-32-40)59-58(43-23-11-5-12-24-43)62-56(41-19-7-3-8-20-41)57(63-59)42-21-9-4-10-22-42/h3-5,7-14,17-34,37-39,49,54,57,63H,6,15-16,35-36H2,1-2H3.

What are the key properties of 6-[4-[3-(12,12-dimethylspiro[5a,10b-dihydroindeno[1,2-b]fluorene-6,1'-cyclohexane]-4-yl)phenyl]phenyl]-2,3,5-triphenyl-1,2-dihydropyrazine?

6-[4-[3-(12,12-dimethylspiro[5a,10b-dihydroindeno[1,2-b]fluorene-6,1'-cyclohexane]-4-yl)phenyl]phenyl]-2,3,5-triphenyl-1,2-dihydropyrazine has a molecular weight of 813.10 g/mol, XLogP of 14.91, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[3-(12,12-dimethylspiro[5a,10b-dihydroindeno[1,2-b]fluorene-6,1'-cyclohexane]-4-yl)phenyl]phenyl]-2,3,5-triphenyl-1,2-dihydropyrazine is sourced from PubChem (CID 166902849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).