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

C55H54N2 — CID 166901902

IUPAC2,5-di(cyclohexa-1,3-dien-1-yl)-6-[4-(12,12-dimethylspiro[5a,10b-dihydroindeno[2,1-h]fluorene-6,1'-cyclohexane]-1-yl)cyclohexa-2,4-dien-1-yl]-3-phenyl-1,2-dihydropyrazine
SMILESCC1(C)C2=CC3c4ccccc4C4(CCCCC4)C3C=C2c2cccc(C3=CCC(C4=C(C5=CC=CCC5)N=C(c5ccccc5)C(C5=CC=CCC5)N4)C=C3)c21
InChIInChI=1S/C55H54N2/c1-54(2)47-34-44-42-24-13-14-27-46(42)55(32-15-6-16-33-55)48(44)35-45(47)43-26-17-25-41(49(43)54)36-28-30-40(31-29-36)53-52(39-22-11-5-12-23-39)56-50(37-18-7-3-8-19-37)51(57-53)38-20-9-4-10-21-38/h3-5,7-9,11,13-14,17-20,22,24-30,34-35,40,44,48,51,57H,6,10,12,15-16,21,23,31-33H2,1-2H3
InChIKeyHZZBGCGSMOEFMP-UHFFFAOYSA-N
MW743.05 g/mol
LogP13.10
Rot. Bonds5

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

2,5-di(cyclohexa-1,3-dien-1-yl)-6-[4-(12,12-dimethylspiro[5a,10b-dihydroindeno[2,1-h]fluorene-6,1'-cyclohexane]-1-yl)cyclohexa-2,4-dien-1-yl]-3-phenyl-1,2-dihydropyrazine (PubChem CID 166901902) has the molecular formula C55H54N2 and a molecular weight of 743.05 g/mol. Its IUPAC name is 2,5-di(cyclohexa-1,3-dien-1-yl)-6-[4-(12,12-dimethylspiro[5a,10b-dihydroindeno[2,1-h]fluorene-6,1'-cyclohexane]-1-yl)cyclohexa-2,4-dien-1-yl]-3-phenyl-1,2-dihydropyrazine.

Molecular Properties

Compound Name2,5-di(cyclohexa-1,3-dien-1-yl)-6-[4-(12,12-dimethylspiro[5a,10b-dihydroindeno[2,1-h]fluorene-6,1'-cyclohexane]-1-yl)cyclohexa-2,4-dien-1-yl]-3-phenyl-1,2-dihydropyrazine
PubChem CID166901902
Molecular FormulaC55H54N2
Molecular Weight743.05 g/mol
Exact Mass742.43
IUPAC Name2,5-di(cyclohexa-1,3-dien-1-yl)-6-[4-(12,12-dimethylspiro[5a,10b-dihydroindeno[2,1-h]fluorene-6,1'-cyclohexane]-1-yl)cyclohexa-2,4-dien-1-yl]-3-phenyl-1,2-dihydropyrazine
SMILESCC1(C)C2=CC3c4ccccc4C4(CCCCC4)C3C=C2c2cccc(C3=CCC(C4=C(C5=CC=CCC5)N=C(c5ccccc5)C(C5=CC=CCC5)N4)C=C3)c21
InChIInChI=1S/C55H54N2/c1-54(2)47-34-44-42-24-13-14-27-46(42)55(32-15-6-16-33-55)48(44)35-45(47)43-26-17-25-41(49(43)54)36-28-30-40(31-29-36)53-52(39-22-11-5-12-23-39)56-50(37-18-7-3-8-19-37)51(57-53)38-20-9-4-10-21-38/h3-5,7-9,11,13-14,17-20,22,24-30,34-35,40,44,48,51,57H,6,10,12,15-16,21,23,31-33H2,1-2H3
InChIKeyHZZBGCGSMOEFMP-UHFFFAOYSA-N
XLogP13.10
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.05
LogP ≤ 513.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2,5-di(cyclohexa-1,3-dien-1-yl)-6-[4-(12,12-dimethylspiro[5a,10b-dihydroindeno[2,1-h]fluorene-6,1'-cyclohexane]-1-yl)cyclohexa-2,4-dien-1-yl]-3-phenyl-1,2-dihydropyrazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,5-di(cyclohexa-1,3-dien-1-yl)-6-[4-(12,12-dimethylspiro[5a,10b-dihydroindeno[2,1-h]fluorene-6,1'-cyclohexane]-1-yl)cyclohexa-2,4-dien-1-yl]-3-phenyl-1,2-dihydropyrazine?
The IUPAC name of 2,5-di(cyclohexa-1,3-dien-1-yl)-6-[4-(12,12-dimethylspiro[5a,10b-dihydroindeno[2,1-h]fluorene-6,1'-cyclohexane]-1-yl)cyclohexa-2,4-dien-1-yl]-3-phenyl-1,2-dihydropyrazine (CID 166901902) is 2,5-di(cyclohexa-1,3-dien-1-yl)-6-[4-(12,12-dimethylspiro[5a,10b-dihydroindeno[2,1-h]fluorene-6,1'-cyclohexane]-1-yl)cyclohexa-2,4-dien-1-yl]-3-phenyl-1,2-dihydropyrazine.
What is the SMILES notation for 2,5-di(cyclohexa-1,3-dien-1-yl)-6-[4-(12,12-dimethylspiro[5a,10b-dihydroindeno[2,1-h]fluorene-6,1'-cyclohexane]-1-yl)cyclohexa-2,4-dien-1-yl]-3-phenyl-1,2-dihydropyrazine?
The canonical SMILES for 2,5-di(cyclohexa-1,3-dien-1-yl)-6-[4-(12,12-dimethylspiro[5a,10b-dihydroindeno[2,1-h]fluorene-6,1'-cyclohexane]-1-yl)cyclohexa-2,4-dien-1-yl]-3-phenyl-1,2-dihydropyrazine is CC1(C)C2=CC3c4ccccc4C4(CCCCC4)C3C=C2c2cccc(C3=CCC(C4=C(C5=CC=CCC5)N=C(c5ccccc5)C(C5=CC=CCC5)N4)C=C3)c21.
What is the InChIKey of 2,5-di(cyclohexa-1,3-dien-1-yl)-6-[4-(12,12-dimethylspiro[5a,10b-dihydroindeno[2,1-h]fluorene-6,1'-cyclohexane]-1-yl)cyclohexa-2,4-dien-1-yl]-3-phenyl-1,2-dihydropyrazine?
The InChIKey is HZZBGCGSMOEFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H54N2/c1-54(2)47-34-44-42-24-13-14-27-46(42)55(32-15-6-16-33-55)48(44)35-45(47)43-26-17-25-41(49(43)54)36-28-30-40(31-29-36)53-52(39-22-11-5-12-23-39)56-50(37-18-7-3-8-19-37)51(57-53)38-20-9-4-10-21-38/h3-5,7-9,11,13-14,17-20,22,24-30,34-35,40,44,48,51,57H,6,10,12,15-16,21,23,31-33H2,1-2H3.
What are the key properties of 2,5-di(cyclohexa-1,3-dien-1-yl)-6-[4-(12,12-dimethylspiro[5a,10b-dihydroindeno[2,1-h]fluorene-6,1'-cyclohexane]-1-yl)cyclohexa-2,4-dien-1-yl]-3-phenyl-1,2-dihydropyrazine?
2,5-di(cyclohexa-1,3-dien-1-yl)-6-[4-(12,12-dimethylspiro[5a,10b-dihydroindeno[2,1-h]fluorene-6,1'-cyclohexane]-1-yl)cyclohexa-2,4-dien-1-yl]-3-phenyl-1,2-dihydropyrazine has a molecular weight of 743.05 g/mol, XLogP of 13.10, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-di(cyclohexa-1,3-dien-1-yl)-6-[4-(12,12-dimethylspiro[5a,10b-dihydroindeno[2,1-h]fluorene-6,1'-cyclohexane]-1-yl)cyclohexa-2,4-dien-1-yl]-3-phenyl-1,2-dihydropyrazine is sourced from PubChem (CID 166901902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).