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

C49H42N2 — CID 166901765

IUPAC2-(6,6-dimethylspiro[5a,10b-dihydroindeno[1,2-b]fluorene-12,1'-cyclohexane]-3-yl)-3,5,6-triphenylpyrazine
SMILESCC1(C)c2ccccc2C2C=C3C(=CC21)c1cc(-c2nc(-c4ccccc4)c(-c4ccccc4)nc2-c2ccccc2)ccc1C31CCCCC1
InChIInChI=1S/C49H42N2/c1-48(2)40-24-14-13-23-36(40)38-31-43-39(30-42(38)48)37-29-35(25-26-41(37)49(43)27-15-6-16-28-49)47-46(34-21-11-5-12-22-34)50-44(32-17-7-3-8-18-32)45(51-47)33-19-9-4-10-20-33/h3-5,7-14,17-26,29-31,38,42H,6,15-16,27-28H2,1-2H3
InChIKeyJFRSAUXUTURQPG-UHFFFAOYSA-N
MW658.89 g/mol
LogP12.37
Rot. Bonds4

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

2-(6,6-dimethylspiro[5a,10b-dihydroindeno[1,2-b]fluorene-12,1'-cyclohexane]-3-yl)-3,5,6-triphenylpyrazine (PubChem CID 166901765) has the molecular formula C49H42N2 and a molecular weight of 658.89 g/mol. Its IUPAC name is 2-(6,6-dimethylspiro[5a,10b-dihydroindeno[1,2-b]fluorene-12,1'-cyclohexane]-3-yl)-3,5,6-triphenylpyrazine.

Molecular Properties

Compound Name2-(6,6-dimethylspiro[5a,10b-dihydroindeno[1,2-b]fluorene-12,1'-cyclohexane]-3-yl)-3,5,6-triphenylpyrazine
PubChem CID166901765
Molecular FormulaC49H42N2
Molecular Weight658.89 g/mol
Exact Mass658.33
IUPAC Name2-(6,6-dimethylspiro[5a,10b-dihydroindeno[1,2-b]fluorene-12,1'-cyclohexane]-3-yl)-3,5,6-triphenylpyrazine
SMILESCC1(C)c2ccccc2C2C=C3C(=CC21)c1cc(-c2nc(-c4ccccc4)c(-c4ccccc4)nc2-c2ccccc2)ccc1C31CCCCC1
InChIInChI=1S/C49H42N2/c1-48(2)40-24-14-13-23-36(40)38-31-43-39(30-42(38)48)37-29-35(25-26-41(37)49(43)27-15-6-16-28-49)47-46(34-21-11-5-12-22-34)50-44(32-17-7-3-8-18-32)45(51-47)33-19-9-4-10-20-33/h3-5,7-14,17-26,29-31,38,42H,6,15-16,27-28H2,1-2H3
InChIKeyJFRSAUXUTURQPG-UHFFFAOYSA-N
XLogP12.37
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.89
LogP ≤ 512.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(6,6-dimethylspiro[5a,10b-dihydroindeno[1,2-b]fluorene-12,1'-cyclohexane]-3-yl)-3,5,6-triphenylpyrazine?
The IUPAC name of 2-(6,6-dimethylspiro[5a,10b-dihydroindeno[1,2-b]fluorene-12,1'-cyclohexane]-3-yl)-3,5,6-triphenylpyrazine (CID 166901765) is 2-(6,6-dimethylspiro[5a,10b-dihydroindeno[1,2-b]fluorene-12,1'-cyclohexane]-3-yl)-3,5,6-triphenylpyrazine.
What is the SMILES notation for 2-(6,6-dimethylspiro[5a,10b-dihydroindeno[1,2-b]fluorene-12,1'-cyclohexane]-3-yl)-3,5,6-triphenylpyrazine?
The canonical SMILES for 2-(6,6-dimethylspiro[5a,10b-dihydroindeno[1,2-b]fluorene-12,1'-cyclohexane]-3-yl)-3,5,6-triphenylpyrazine is CC1(C)c2ccccc2C2C=C3C(=CC21)c1cc(-c2nc(-c4ccccc4)c(-c4ccccc4)nc2-c2ccccc2)ccc1C31CCCCC1.
What is the InChIKey of 2-(6,6-dimethylspiro[5a,10b-dihydroindeno[1,2-b]fluorene-12,1'-cyclohexane]-3-yl)-3,5,6-triphenylpyrazine?
The InChIKey is JFRSAUXUTURQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H42N2/c1-48(2)40-24-14-13-23-36(40)38-31-43-39(30-42(38)48)37-29-35(25-26-41(37)49(43)27-15-6-16-28-49)47-46(34-21-11-5-12-22-34)50-44(32-17-7-3-8-18-32)45(51-47)33-19-9-4-10-20-33/h3-5,7-14,17-26,29-31,38,42H,6,15-16,27-28H2,1-2H3.
What are the key properties of 2-(6,6-dimethylspiro[5a,10b-dihydroindeno[1,2-b]fluorene-12,1'-cyclohexane]-3-yl)-3,5,6-triphenylpyrazine?
2-(6,6-dimethylspiro[5a,10b-dihydroindeno[1,2-b]fluorene-12,1'-cyclohexane]-3-yl)-3,5,6-triphenylpyrazine has a molecular weight of 658.89 g/mol, XLogP of 12.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,6-dimethylspiro[5a,10b-dihydroindeno[1,2-b]fluorene-12,1'-cyclohexane]-3-yl)-3,5,6-triphenylpyrazine is sourced from PubChem (CID 166901765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).