4-cyclohex-3-en-1-yl-2-[3-(cyclohexen-1-yl)cyclohexa-1,5-dien-1-yl]-6-(3-spiro[1,2,4a,4b,8a,9a-hexahydrofluorene-9,9'-4a,6,7,9a-tetrahydroxanthene]-2'-ylcyclohexyl)-1,2-dihydro-1,3,5-triazine

C52H61N3O — CID 176521082

IUPAC4-cyclohex-3-en-1-yl-2-[3-(cyclohexen-1-yl)cyclohexa-1,5-dien-1-yl]-6-(3-spiro[1,2,4a,4b,8a,9a-hexahydrofluorene-9,9'-4a,6,7,9a-tetrahydroxanthene]-2'-ylcyclohexyl)-1,2-dihydro-1,3,5-triazine
SMILESC1=CC2C3C=CCCC3C3(C4=CCCC=C4OC4C=CC(C5CCCC(C6=NC(C7CC=CCC7)=NC(C7=CC(C8=CCCCC8)CC=C7)N6)C5)=CC43)C2C=C1
InChIInChI=1S/C52H61N3O/c1-3-15-34(16-4-1)36-19-13-21-39(31-36)50-53-49(35-17-5-2-6-18-35)54-51(55-50)40-22-14-20-37(32-40)38-29-30-48-46(33-38)52(45-27-11-12-28-47(45)56-48)43-25-9-7-23-41(43)42-24-8-10-26-44(42)52/h2,5,7-9,13,15,21,23-25,27-31,33,35-37,40-44,46,48,50H,1,3-4,6,10-12,14,16-20,22,26,32H2,(H,53,54,55)
InChIKeyUOJKNNBYRJOGPV-UHFFFAOYSA-N
MW744.08 g/mol
LogP11.93
Rot. Bonds5

About 4-cyclohex-3-en-1-yl-2-[3-(cyclohexen-1-yl)cyclohexa-1,5-dien-1-yl]-6-(3-spiro[1,2,4a,4b,8a,9a-hexahydrofluorene-9,9'-4a,6,7,9a-tetrahydroxanthene]-2'-ylcyclohexyl)-1,2-dihydro-1,3,5-triazine

4-cyclohex-3-en-1-yl-2-[3-(cyclohexen-1-yl)cyclohexa-1,5-dien-1-yl]-6-(3-spiro[1,2,4a,4b,8a,9a-hexahydrofluorene-9,9'-4a,6,7,9a-tetrahydroxanthene]-2'-ylcyclohexyl)-1,2-dihydro-1,3,5-triazine (PubChem CID 176521082) has the molecular formula C52H61N3O and a molecular weight of 744.08 g/mol. Its IUPAC name is 4-cyclohex-3-en-1-yl-2-[3-(cyclohexen-1-yl)cyclohexa-1,5-dien-1-yl]-6-(3-spiro[1,2,4a,4b,8a,9a-hexahydrofluorene-9,9'-4a,6,7,9a-tetrahydroxanthene]-2'-ylcyclohexyl)-1,2-dihydro-1,3,5-triazine.

Molecular Properties

Compound Name4-cyclohex-3-en-1-yl-2-[3-(cyclohexen-1-yl)cyclohexa-1,5-dien-1-yl]-6-(3-spiro[1,2,4a,4b,8a,9a-hexahydrofluorene-9,9'-4a,6,7,9a-tetrahydroxanthene]-2'-ylcyclohexyl)-1,2-dihydro-1,3,5-triazine
PubChem CID176521082
Molecular FormulaC52H61N3O
Molecular Weight744.08 g/mol
Exact Mass743.48
IUPAC Name4-cyclohex-3-en-1-yl-2-[3-(cyclohexen-1-yl)cyclohexa-1,5-dien-1-yl]-6-(3-spiro[1,2,4a,4b,8a,9a-hexahydrofluorene-9,9'-4a,6,7,9a-tetrahydroxanthene]-2'-ylcyclohexyl)-1,2-dihydro-1,3,5-triazine
SMILESC1=CC2C3C=CCCC3C3(C4=CCCC=C4OC4C=CC(C5CCCC(C6=NC(C7CC=CCC7)=NC(C7=CC(C8=CCCCC8)CC=C7)N6)C5)=CC43)C2C=C1
InChIInChI=1S/C52H61N3O/c1-3-15-34(16-4-1)36-19-13-21-39(31-36)50-53-49(35-17-5-2-6-18-35)54-51(55-50)40-22-14-20-37(32-40)38-29-30-48-46(33-38)52(45-27-11-12-28-47(45)56-48)43-25-9-7-23-41(43)42-24-8-10-26-44(42)52/h2,5,7-9,13,15,21,23-25,27-31,33,35-37,40-44,46,48,50H,1,3-4,6,10-12,14,16-20,22,26,32H2,(H,53,54,55)
InChIKeyUOJKNNBYRJOGPV-UHFFFAOYSA-N
XLogP11.93
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.08
LogP ≤ 511.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-cyclohex-3-en-1-yl-2-[3-(cyclohexen-1-yl)cyclohexa-1,5-dien-1-yl]-6-(3-spiro[1,2,4a,4b,8a,9a-hexahydrofluorene-9,9'-4a,6,7,9a-tetrahydroxanthene]-2'-ylcyclohexyl)-1,2-dihydro-1,3,5-triazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohex-3-en-1-yl-2-[3-(cyclohexen-1-yl)cyclohexa-1,5-dien-1-yl]-6-(3-spiro[1,2,4a,4b,8a,9a-hexahydrofluorene-9,9'-4a,6,7,9a-tetrahydroxanthene]-2'-ylcyclohexyl)-1,2-dihydro-1,3,5-triazine?
The IUPAC name of 4-cyclohex-3-en-1-yl-2-[3-(cyclohexen-1-yl)cyclohexa-1,5-dien-1-yl]-6-(3-spiro[1,2,4a,4b,8a,9a-hexahydrofluorene-9,9'-4a,6,7,9a-tetrahydroxanthene]-2'-ylcyclohexyl)-1,2-dihydro-1,3,5-triazine (CID 176521082) is 4-cyclohex-3-en-1-yl-2-[3-(cyclohexen-1-yl)cyclohexa-1,5-dien-1-yl]-6-(3-spiro[1,2,4a,4b,8a,9a-hexahydrofluorene-9,9'-4a,6,7,9a-tetrahydroxanthene]-2'-ylcyclohexyl)-1,2-dihydro-1,3,5-triazine.
What is the SMILES notation for 4-cyclohex-3-en-1-yl-2-[3-(cyclohexen-1-yl)cyclohexa-1,5-dien-1-yl]-6-(3-spiro[1,2,4a,4b,8a,9a-hexahydrofluorene-9,9'-4a,6,7,9a-tetrahydroxanthene]-2'-ylcyclohexyl)-1,2-dihydro-1,3,5-triazine?
The canonical SMILES for 4-cyclohex-3-en-1-yl-2-[3-(cyclohexen-1-yl)cyclohexa-1,5-dien-1-yl]-6-(3-spiro[1,2,4a,4b,8a,9a-hexahydrofluorene-9,9'-4a,6,7,9a-tetrahydroxanthene]-2'-ylcyclohexyl)-1,2-dihydro-1,3,5-triazine is C1=CC2C3C=CCCC3C3(C4=CCCC=C4OC4C=CC(C5CCCC(C6=NC(C7CC=CCC7)=NC(C7=CC(C8=CCCCC8)CC=C7)N6)C5)=CC43)C2C=C1.
What is the InChIKey of 4-cyclohex-3-en-1-yl-2-[3-(cyclohexen-1-yl)cyclohexa-1,5-dien-1-yl]-6-(3-spiro[1,2,4a,4b,8a,9a-hexahydrofluorene-9,9'-4a,6,7,9a-tetrahydroxanthene]-2'-ylcyclohexyl)-1,2-dihydro-1,3,5-triazine?
The InChIKey is UOJKNNBYRJOGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H61N3O/c1-3-15-34(16-4-1)36-19-13-21-39(31-36)50-53-49(35-17-5-2-6-18-35)54-51(55-50)40-22-14-20-37(32-40)38-29-30-48-46(33-38)52(45-27-11-12-28-47(45)56-48)43-25-9-7-23-41(43)42-24-8-10-26-44(42)52/h2,5,7-9,13,15,21,23-25,27-31,33,35-37,40-44,46,48,50H,1,3-4,6,10-12,14,16-20,22,26,32H2,(H,53,54,55).
What are the key properties of 4-cyclohex-3-en-1-yl-2-[3-(cyclohexen-1-yl)cyclohexa-1,5-dien-1-yl]-6-(3-spiro[1,2,4a,4b,8a,9a-hexahydrofluorene-9,9'-4a,6,7,9a-tetrahydroxanthene]-2'-ylcyclohexyl)-1,2-dihydro-1,3,5-triazine?
4-cyclohex-3-en-1-yl-2-[3-(cyclohexen-1-yl)cyclohexa-1,5-dien-1-yl]-6-(3-spiro[1,2,4a,4b,8a,9a-hexahydrofluorene-9,9'-4a,6,7,9a-tetrahydroxanthene]-2'-ylcyclohexyl)-1,2-dihydro-1,3,5-triazine has a molecular weight of 744.08 g/mol, XLogP of 11.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohex-3-en-1-yl-2-[3-(cyclohexen-1-yl)cyclohexa-1,5-dien-1-yl]-6-(3-spiro[1,2,4a,4b,8a,9a-hexahydrofluorene-9,9'-4a,6,7,9a-tetrahydroxanthene]-2'-ylcyclohexyl)-1,2-dihydro-1,3,5-triazine is sourced from PubChem (CID 176521082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).