2-cyclohexa-1,5-dien-1-yl-4-cyclohexa-2,4-dien-1-yl-6-spiro[1,5,6,9a-tetrahydrofluorene-9,9'-3,4,8,8a-tetrahydrofluorene]-2'-yl-1,4-dihydro-1,3,5-triazine

C40H39N3 — CID 123231652

IUPAC2-cyclohexa-1,5-dien-1-yl-4-cyclohexa-2,4-dien-1-yl-6-spiro[1,5,6,9a-tetrahydrofluorene-9,9'-3,4,8,8a-tetrahydrofluorene]-2'-yl-1,4-dihydro-1,3,5-triazine
SMILESC1=CCC(C2N=C(C3=CCCC=C3)NC(C3=CC4=C(CC3)C3=CC=CCC3C43C4=C(CCC=C4)C4=CC=CCC43)=N2)C=C1
InChIInChI=1S/C40H39N3/c1-3-13-26(14-4-1)37-41-38(27-15-5-2-6-16-27)43-39(42-37)28-23-24-32-31-19-9-12-22-35(31)40(36(32)25-28)33-20-10-7-17-29(33)30-18-8-11-21-34(30)40/h1,3-5,7,9-13,15-17,19,21,25-26,33,35,37H,2,6,8,14,18,20,22-24H2,(H,41,42,43)
InChIKeySNHGCHDETGTBMO-UHFFFAOYSA-N
MW561.77 g/mol
LogP8.80
Rot. Bonds3

About 2-cyclohexa-1,5-dien-1-yl-4-cyclohexa-2,4-dien-1-yl-6-spiro[1,5,6,9a-tetrahydrofluorene-9,9'-3,4,8,8a-tetrahydrofluorene]-2'-yl-1,4-dihydro-1,3,5-triazine

2-cyclohexa-1,5-dien-1-yl-4-cyclohexa-2,4-dien-1-yl-6-spiro[1,5,6,9a-tetrahydrofluorene-9,9'-3,4,8,8a-tetrahydrofluorene]-2'-yl-1,4-dihydro-1,3,5-triazine (PubChem CID 123231652) has the molecular formula C40H39N3 and a molecular weight of 561.77 g/mol. Its IUPAC name is 2-cyclohexa-1,5-dien-1-yl-4-cyclohexa-2,4-dien-1-yl-6-spiro[1,5,6,9a-tetrahydrofluorene-9,9'-3,4,8,8a-tetrahydrofluorene]-2'-yl-1,4-dihydro-1,3,5-triazine.

Molecular Properties

Compound Name2-cyclohexa-1,5-dien-1-yl-4-cyclohexa-2,4-dien-1-yl-6-spiro[1,5,6,9a-tetrahydrofluorene-9,9'-3,4,8,8a-tetrahydrofluorene]-2'-yl-1,4-dihydro-1,3,5-triazine
PubChem CID123231652
Molecular FormulaC40H39N3
Molecular Weight561.77 g/mol
Exact Mass561.31
IUPAC Name2-cyclohexa-1,5-dien-1-yl-4-cyclohexa-2,4-dien-1-yl-6-spiro[1,5,6,9a-tetrahydrofluorene-9,9'-3,4,8,8a-tetrahydrofluorene]-2'-yl-1,4-dihydro-1,3,5-triazine
SMILESC1=CCC(C2N=C(C3=CCCC=C3)NC(C3=CC4=C(CC3)C3=CC=CCC3C43C4=C(CCC=C4)C4=CC=CCC43)=N2)C=C1
InChIInChI=1S/C40H39N3/c1-3-13-26(14-4-1)37-41-38(27-15-5-2-6-16-27)43-39(42-37)28-23-24-32-31-19-9-12-22-35(31)40(36(32)25-28)33-20-10-7-17-29(33)30-18-8-11-21-34(30)40/h1,3-5,7,9-13,15-17,19,21,25-26,33,35,37H,2,6,8,14,18,20,22-24H2,(H,41,42,43)
InChIKeySNHGCHDETGTBMO-UHFFFAOYSA-N
XLogP8.80
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.77
LogP ≤ 58.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-cyclohexa-1,5-dien-1-yl-4-cyclohexa-2,4-dien-1-yl-6-spiro[1,5,6,9a-tetrahydrofluorene-9,9'-3,4,8,8a-tetrahydrofluorene]-2'-yl-1,4-dihydro-1,3,5-triazine with MolForge

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Related Compounds

2-Cyclohexa-1,3-dien-1-yl-6-cyclohexa-1,5-dien-1-yl-4-[4-[3-[4-(3-cyclohexa-1,5-dien-1-ylprop-1-enyl)cyclohexa-1,3-dien-1-yl]propyl]cyclohexa-1,5-dien-1-yl]-1,4-dihydropyrimidine
CID 123613487
2-[5-(1,2,4b,5,6,8a-hexahydrophenanthren-9-yl)-3-(3,4-dihydro-2H-pyrrol-5-yl)cyclohexa-1,3-dien-1-yl]-4-cyclohexa-1,3-dien-1-yl-6-cyclohex-2-en-1-yl-1,4-dihydro-1,3,5-triazine
CID 132001084
2-Cyclohexa-1,5-dien-1-yl-4-(cyclohexen-1-yl)-6-[4-(4-ethylcyclohexen-1-yl)cyclohexyl]-1,4-dihydro-1,3,5-triazine
CID 145333338
4-(4-Tert-butylcyclohexa-2,4-dien-1-yl)-2-(4-tert-butylcyclohex-2-en-1-yl)-6-[4-(3,7-dimethyloctyl)cyclohexyl]-1,4-dihydro-1,3,5-triazine
CID 145686185
6-(10,10a-Dihydrophenanthren-2-yl)-2-cyclohex-3-en-1-yl-4-[2-[3-(9-cyclohexyl-1,2,4a,6,7,9a-hexahydrofluoren-9-yl)cyclohex-2-en-1-yl]cyclohexa-1,3-dien-1-yl]-1,2,3,4-tetrahydro-1,3,5-triazine
CID 156300992
2-Cyclohexa-1,5-dien-1-yl-4-cyclohexa-2,4-dien-1-yl-6-[5-(5-cyclohexa-1,3-dien-1-yl-3-cyclohexa-2,4-dien-1-yl-2,3,4,5-tetrahydropyridin-6-yl)cyclohex-3-en-1-yl]-1,4-dihydro-1,3,5-triazine
CID 156315978
2-Cyclohexa-1,5-dien-1-yl-4-[4-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-6-[4-[4-[3,6-di(cyclohexa-1,5-dien-1-yl)-1,2,3,6-tetrahydropyridin-4-yl]cyclohex-3-en-1-yl]cyclohexa-1,3-dien-1-yl]-1,4-dihydro-1,3,5-triazine
CID 156316032
2-Cyclohexa-1,3-dien-1-yl-6-[4-[4-[6-cyclohexa-1,3-dien-1-yl-4-(cyclohexen-1-yl)-2,3,4,5-tetrahydropyridin-3-yl]cyclohex-3-en-1-yl]cyclohexa-1,3-dien-1-yl]-4-(4-cyclohex-3-en-1-ylcyclohex-2-en-1-yl)-1,4-dihydro-1,3,5-triazine
CID 156316047
2-Cyclohexa-1,5-dien-1-yl-4-(4-cyclohex-3-en-1-ylcyclohex-2-en-1-yl)-6-[4-[4-[2,5-di(cyclohexa-1,5-dien-1-yl)-2,3-dihydropyridin-6-yl]cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]-1,4-dihydro-1,3,5-triazine
CID 156316055
2-Cyclohexa-1,5-dien-1-yl-4-cyclohexa-2,4-dien-1-yl-6-[5-[4-[2,5-di(cyclohexa-1,3-dien-1-yl)-3,4-dihydropyridin-4-yl]cyclohex-2-en-1-yl]cyclohex-3-en-1-yl]-1,4-dihydro-1,3,5-triazine
CID 156316097
2-Cyclohexa-1,5-dien-1-yl-4-cyclohex-2-en-1-yl-6-[3-[4-[3,6-di(cyclohexa-1,3-dien-1-yl)-2,3,4,5-tetrahydropyridin-5-yl]cyclohex-2-en-1-yl]cyclohexyl]-1,4-dihydro-1,3,5-triazine
CID 156316102
2-[5-[3-[5-Cyclohexa-2,4-dien-1-yl-3-(cyclohexen-1-yl)-2,3-dihydropyridin-6-yl]cyclohex-2-en-1-yl]cyclohex-3-en-1-yl]-6-(cyclohexen-1-yl)-4-cyclohexyl-1,4-dihydro-1,3,5-triazine
CID 156316146

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,5-dien-1-yl-4-cyclohexa-2,4-dien-1-yl-6-spiro[1,5,6,9a-tetrahydrofluorene-9,9'-3,4,8,8a-tetrahydrofluorene]-2'-yl-1,4-dihydro-1,3,5-triazine?
The IUPAC name of 2-cyclohexa-1,5-dien-1-yl-4-cyclohexa-2,4-dien-1-yl-6-spiro[1,5,6,9a-tetrahydrofluorene-9,9'-3,4,8,8a-tetrahydrofluorene]-2'-yl-1,4-dihydro-1,3,5-triazine (CID 123231652) is 2-cyclohexa-1,5-dien-1-yl-4-cyclohexa-2,4-dien-1-yl-6-spiro[1,5,6,9a-tetrahydrofluorene-9,9'-3,4,8,8a-tetrahydrofluorene]-2'-yl-1,4-dihydro-1,3,5-triazine.
What is the SMILES notation for 2-cyclohexa-1,5-dien-1-yl-4-cyclohexa-2,4-dien-1-yl-6-spiro[1,5,6,9a-tetrahydrofluorene-9,9'-3,4,8,8a-tetrahydrofluorene]-2'-yl-1,4-dihydro-1,3,5-triazine?
The canonical SMILES for 2-cyclohexa-1,5-dien-1-yl-4-cyclohexa-2,4-dien-1-yl-6-spiro[1,5,6,9a-tetrahydrofluorene-9,9'-3,4,8,8a-tetrahydrofluorene]-2'-yl-1,4-dihydro-1,3,5-triazine is C1=CCC(C2N=C(C3=CCCC=C3)NC(C3=CC4=C(CC3)C3=CC=CCC3C43C4=C(CCC=C4)C4=CC=CCC43)=N2)C=C1.
What is the InChIKey of 2-cyclohexa-1,5-dien-1-yl-4-cyclohexa-2,4-dien-1-yl-6-spiro[1,5,6,9a-tetrahydrofluorene-9,9'-3,4,8,8a-tetrahydrofluorene]-2'-yl-1,4-dihydro-1,3,5-triazine?
The InChIKey is SNHGCHDETGTBMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39N3/c1-3-13-26(14-4-1)37-41-38(27-15-5-2-6-16-27)43-39(42-37)28-23-24-32-31-19-9-12-22-35(31)40(36(32)25-28)33-20-10-7-17-29(33)30-18-8-11-21-34(30)40/h1,3-5,7,9-13,15-17,19,21,25-26,33,35,37H,2,6,8,14,18,20,22-24H2,(H,41,42,43).
What are the key properties of 2-cyclohexa-1,5-dien-1-yl-4-cyclohexa-2,4-dien-1-yl-6-spiro[1,5,6,9a-tetrahydrofluorene-9,9'-3,4,8,8a-tetrahydrofluorene]-2'-yl-1,4-dihydro-1,3,5-triazine?
2-cyclohexa-1,5-dien-1-yl-4-cyclohexa-2,4-dien-1-yl-6-spiro[1,5,6,9a-tetrahydrofluorene-9,9'-3,4,8,8a-tetrahydrofluorene]-2'-yl-1,4-dihydro-1,3,5-triazine has a molecular weight of 561.77 g/mol, XLogP of 8.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-1,5-dien-1-yl-4-cyclohexa-2,4-dien-1-yl-6-spiro[1,5,6,9a-tetrahydrofluorene-9,9'-3,4,8,8a-tetrahydrofluorene]-2'-yl-1,4-dihydro-1,3,5-triazine is sourced from PubChem (CID 123231652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).