4-[7'-[4-(4-cyclohexa-1,5-dien-1-yl-6-cyclohex-3-en-1-yl-1,3,5-triazin-2-yl)cyclohexyl]spiro[1,2,5,6,7,8-hexahydrofluorene-9,9'-2,3,5,6,8a,10a-hexahydroxanthene]-2-yl]benzonitrile

C53H56N4O — CID 139477036

IUPAC4-[7'-[4-(4-cyclohexa-1,5-dien-1-yl-6-cyclohex-3-en-1-yl-1,3,5-triazin-2-yl)cyclohexyl]spiro[1,2,5,6,7,8-hexahydrofluorene-9,9'-2,3,5,6,8a,10a-hexahydroxanthene]-2-yl]benzonitrile
SMILESN#Cc1ccc(C2C=CC3=C(C2)C2(C4=CCCC=C4OC4CCC(C5CCC(c6nc(C7=CCCC=C7)nc(C7CC=CCC7)n6)CC5)=CC42)C2=C3CCCC2)cc1
InChIInChI=1S/C53H56N4O/c54-33-34-19-21-35(22-20-34)40-27-29-43-42-15-7-8-16-44(42)53(46(43)31-40)45-17-9-10-18-48(45)58-49-30-28-41(32-47(49)53)36-23-25-39(26-24-36)52-56-50(37-11-3-1-4-12-37)55-51(57-52)38-13-5-2-6-14-38/h1,3,5,13-14,17-22,27,29,32,36-37,39-40,47,49H,2,4,6-12,15-16,23-26,28,30-31H2
InChIKeyHKWKTCXPXHQQJT-UHFFFAOYSA-N
MW765.06 g/mol
LogP12.82
Rot. Bonds5

About 4-[7'-[4-(4-cyclohexa-1,5-dien-1-yl-6-cyclohex-3-en-1-yl-1,3,5-triazin-2-yl)cyclohexyl]spiro[1,2,5,6,7,8-hexahydrofluorene-9,9'-2,3,5,6,8a,10a-hexahydroxanthene]-2-yl]benzonitrile

4-[7'-[4-(4-cyclohexa-1,5-dien-1-yl-6-cyclohex-3-en-1-yl-1,3,5-triazin-2-yl)cyclohexyl]spiro[1,2,5,6,7,8-hexahydrofluorene-9,9'-2,3,5,6,8a,10a-hexahydroxanthene]-2-yl]benzonitrile (PubChem CID 139477036) has the molecular formula C53H56N4O and a molecular weight of 765.06 g/mol. Its IUPAC name is 4-[7'-[4-(4-cyclohexa-1,5-dien-1-yl-6-cyclohex-3-en-1-yl-1,3,5-triazin-2-yl)cyclohexyl]spiro[1,2,5,6,7,8-hexahydrofluorene-9,9'-2,3,5,6,8a,10a-hexahydroxanthene]-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[7'-[4-(4-cyclohexa-1,5-dien-1-yl-6-cyclohex-3-en-1-yl-1,3,5-triazin-2-yl)cyclohexyl]spiro[1,2,5,6,7,8-hexahydrofluorene-9,9'-2,3,5,6,8a,10a-hexahydroxanthene]-2-yl]benzonitrile
PubChem CID139477036
Molecular FormulaC53H56N4O
Molecular Weight765.06 g/mol
Exact Mass764.45
IUPAC Name4-[7'-[4-(4-cyclohexa-1,5-dien-1-yl-6-cyclohex-3-en-1-yl-1,3,5-triazin-2-yl)cyclohexyl]spiro[1,2,5,6,7,8-hexahydrofluorene-9,9'-2,3,5,6,8a,10a-hexahydroxanthene]-2-yl]benzonitrile
SMILESN#Cc1ccc(C2C=CC3=C(C2)C2(C4=CCCC=C4OC4CCC(C5CCC(c6nc(C7=CCCC=C7)nc(C7CC=CCC7)n6)CC5)=CC42)C2=C3CCCC2)cc1
InChIInChI=1S/C53H56N4O/c54-33-34-19-21-35(22-20-34)40-27-29-43-42-15-7-8-16-44(42)53(46(43)31-40)45-17-9-10-18-48(45)58-49-30-28-41(32-47(49)53)36-23-25-39(26-24-36)52-56-50(37-11-3-1-4-12-37)55-51(57-52)38-13-5-2-6-14-38/h1,3,5,13-14,17-22,27,29,32,36-37,39-40,47,49H,2,4,6-12,15-16,23-26,28,30-31H2
InChIKeyHKWKTCXPXHQQJT-UHFFFAOYSA-N
XLogP12.82
TPSA71.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.06
LogP ≤ 512.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[7'-[4-(4-cyclohexa-1,5-dien-1-yl-6-cyclohex-3-en-1-yl-1,3,5-triazin-2-yl)cyclohexyl]spiro[1,2,5,6,7,8-hexahydrofluorene-9,9'-2,3,5,6,8a,10a-hexahydroxanthene]-2-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[7'-[4-(4-cyclohexa-1,5-dien-1-yl-6-cyclohex-3-en-1-yl-1,3,5-triazin-2-yl)cyclohexyl]spiro[1,2,5,6,7,8-hexahydrofluorene-9,9'-2,3,5,6,8a,10a-hexahydroxanthene]-2-yl]benzonitrile?
The IUPAC name of 4-[7'-[4-(4-cyclohexa-1,5-dien-1-yl-6-cyclohex-3-en-1-yl-1,3,5-triazin-2-yl)cyclohexyl]spiro[1,2,5,6,7,8-hexahydrofluorene-9,9'-2,3,5,6,8a,10a-hexahydroxanthene]-2-yl]benzonitrile (CID 139477036) is 4-[7'-[4-(4-cyclohexa-1,5-dien-1-yl-6-cyclohex-3-en-1-yl-1,3,5-triazin-2-yl)cyclohexyl]spiro[1,2,5,6,7,8-hexahydrofluorene-9,9'-2,3,5,6,8a,10a-hexahydroxanthene]-2-yl]benzonitrile.
What is the SMILES notation for 4-[7'-[4-(4-cyclohexa-1,5-dien-1-yl-6-cyclohex-3-en-1-yl-1,3,5-triazin-2-yl)cyclohexyl]spiro[1,2,5,6,7,8-hexahydrofluorene-9,9'-2,3,5,6,8a,10a-hexahydroxanthene]-2-yl]benzonitrile?
The canonical SMILES for 4-[7'-[4-(4-cyclohexa-1,5-dien-1-yl-6-cyclohex-3-en-1-yl-1,3,5-triazin-2-yl)cyclohexyl]spiro[1,2,5,6,7,8-hexahydrofluorene-9,9'-2,3,5,6,8a,10a-hexahydroxanthene]-2-yl]benzonitrile is N#Cc1ccc(C2C=CC3=C(C2)C2(C4=CCCC=C4OC4CCC(C5CCC(c6nc(C7=CCCC=C7)nc(C7CC=CCC7)n6)CC5)=CC42)C2=C3CCCC2)cc1.
What is the InChIKey of 4-[7'-[4-(4-cyclohexa-1,5-dien-1-yl-6-cyclohex-3-en-1-yl-1,3,5-triazin-2-yl)cyclohexyl]spiro[1,2,5,6,7,8-hexahydrofluorene-9,9'-2,3,5,6,8a,10a-hexahydroxanthene]-2-yl]benzonitrile?
The InChIKey is HKWKTCXPXHQQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H56N4O/c54-33-34-19-21-35(22-20-34)40-27-29-43-42-15-7-8-16-44(42)53(46(43)31-40)45-17-9-10-18-48(45)58-49-30-28-41(32-47(49)53)36-23-25-39(26-24-36)52-56-50(37-11-3-1-4-12-37)55-51(57-52)38-13-5-2-6-14-38/h1,3,5,13-14,17-22,27,29,32,36-37,39-40,47,49H,2,4,6-12,15-16,23-26,28,30-31H2.
What are the key properties of 4-[7'-[4-(4-cyclohexa-1,5-dien-1-yl-6-cyclohex-3-en-1-yl-1,3,5-triazin-2-yl)cyclohexyl]spiro[1,2,5,6,7,8-hexahydrofluorene-9,9'-2,3,5,6,8a,10a-hexahydroxanthene]-2-yl]benzonitrile?
4-[7'-[4-(4-cyclohexa-1,5-dien-1-yl-6-cyclohex-3-en-1-yl-1,3,5-triazin-2-yl)cyclohexyl]spiro[1,2,5,6,7,8-hexahydrofluorene-9,9'-2,3,5,6,8a,10a-hexahydroxanthene]-2-yl]benzonitrile has a molecular weight of 765.06 g/mol, XLogP of 12.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7'-[4-(4-cyclohexa-1,5-dien-1-yl-6-cyclohex-3-en-1-yl-1,3,5-triazin-2-yl)cyclohexyl]spiro[1,2,5,6,7,8-hexahydrofluorene-9,9'-2,3,5,6,8a,10a-hexahydroxanthene]-2-yl]benzonitrile is sourced from PubChem (CID 139477036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).