4-[7-[4-[2,5-di(cyclohexa-1,3-dien-1-yl)-6-cyclohex-3-en-1-ylpyrimidin-4-yl]cyclohexen-1-yl]spiro[1,2,4b,5,6,7,8,8a-octahydrofluorene-9,9'-4a,9a-dihydroxanthene]-2-yl]cyclohex-2-ene-1-carbonitrile

C60H63N3O — CID 139525892

IUPAC4-[7-[4-[2,5-di(cyclohexa-1,3-dien-1-yl)-6-cyclohex-3-en-1-ylpyrimidin-4-yl]cyclohexen-1-yl]spiro[1,2,4b,5,6,7,8,8a-octahydrofluorene-9,9'-4a,9a-dihydroxanthene]-2-yl]cyclohex-2-ene-1-carbonitrile
SMILESN#CC1C=CC(C2C=CC3=C(C2)C2(c4ccccc4OC4C=CC=CC42)C2CC(C4=CCC(c5nc(C6=CC=CCC6)nc(C6CC=CCC6)c5C5=CC=CCC5)CC4)CCC32)CC1
InChIInChI=1S/C60H63N3O/c61-38-39-24-26-40(27-25-39)46-32-34-48-49-35-33-47(37-53(49)60(52(48)36-46)50-20-10-12-22-54(50)64-55-23-13-11-21-51(55)60)41-28-30-44(31-29-41)58-56(42-14-4-1-5-15-42)57(43-16-6-2-7-17-43)62-59(63-58)45-18-8-3-9-19-45/h1-4,6,8,10-14,18,20-24,26,28,32,34,39-40,43-44,46-47,49-50,53-54H,5,7,9,15-17,19,25,27,29-31,33,35-37H2
InChIKeyBWZJKZGFFJNSSW-UHFFFAOYSA-N
MW842.18 g/mol
LogP14.43
Rot. Bonds6

About 4-[7-[4-[2,5-di(cyclohexa-1,3-dien-1-yl)-6-cyclohex-3-en-1-ylpyrimidin-4-yl]cyclohexen-1-yl]spiro[1,2,4b,5,6,7,8,8a-octahydrofluorene-9,9'-4a,9a-dihydroxanthene]-2-yl]cyclohex-2-ene-1-carbonitrile

4-[7-[4-[2,5-di(cyclohexa-1,3-dien-1-yl)-6-cyclohex-3-en-1-ylpyrimidin-4-yl]cyclohexen-1-yl]spiro[1,2,4b,5,6,7,8,8a-octahydrofluorene-9,9'-4a,9a-dihydroxanthene]-2-yl]cyclohex-2-ene-1-carbonitrile (PubChem CID 139525892) has the molecular formula C60H63N3O and a molecular weight of 842.18 g/mol. Its IUPAC name is 4-[7-[4-[2,5-di(cyclohexa-1,3-dien-1-yl)-6-cyclohex-3-en-1-ylpyrimidin-4-yl]cyclohexen-1-yl]spiro[1,2,4b,5,6,7,8,8a-octahydrofluorene-9,9'-4a,9a-dihydroxanthene]-2-yl]cyclohex-2-ene-1-carbonitrile.

Molecular Properties

Compound Name4-[7-[4-[2,5-di(cyclohexa-1,3-dien-1-yl)-6-cyclohex-3-en-1-ylpyrimidin-4-yl]cyclohexen-1-yl]spiro[1,2,4b,5,6,7,8,8a-octahydrofluorene-9,9'-4a,9a-dihydroxanthene]-2-yl]cyclohex-2-ene-1-carbonitrile
PubChem CID139525892
Molecular FormulaC60H63N3O
Molecular Weight842.18 g/mol
Exact Mass841.50
IUPAC Name4-[7-[4-[2,5-di(cyclohexa-1,3-dien-1-yl)-6-cyclohex-3-en-1-ylpyrimidin-4-yl]cyclohexen-1-yl]spiro[1,2,4b,5,6,7,8,8a-octahydrofluorene-9,9'-4a,9a-dihydroxanthene]-2-yl]cyclohex-2-ene-1-carbonitrile
SMILESN#CC1C=CC(C2C=CC3=C(C2)C2(c4ccccc4OC4C=CC=CC42)C2CC(C4=CCC(c5nc(C6=CC=CCC6)nc(C6CC=CCC6)c5C5=CC=CCC5)CC4)CCC32)CC1
InChIInChI=1S/C60H63N3O/c61-38-39-24-26-40(27-25-39)46-32-34-48-49-35-33-47(37-53(49)60(52(48)36-46)50-20-10-12-22-54(50)64-55-23-13-11-21-51(55)60)41-28-30-44(31-29-41)58-56(42-14-4-1-5-15-42)57(43-16-6-2-7-17-43)62-59(63-58)45-18-8-3-9-19-45/h1-4,6,8,10-14,18,20-24,26,28,32,34,39-40,43-44,46-47,49-50,53-54H,5,7,9,15-17,19,25,27,29-31,33,35-37H2
InChIKeyBWZJKZGFFJNSSW-UHFFFAOYSA-N
XLogP14.43
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.18
LogP ≤ 514.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[7-[4-[2,5-di(cyclohexa-1,3-dien-1-yl)-6-cyclohex-3-en-1-ylpyrimidin-4-yl]cyclohexen-1-yl]spiro[1,2,4b,5,6,7,8,8a-octahydrofluorene-9,9'-4a,9a-dihydroxanthene]-2-yl]cyclohex-2-ene-1-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[7-[4-[2,5-di(cyclohexa-1,3-dien-1-yl)-6-cyclohex-3-en-1-ylpyrimidin-4-yl]cyclohexen-1-yl]spiro[1,2,4b,5,6,7,8,8a-octahydrofluorene-9,9'-4a,9a-dihydroxanthene]-2-yl]cyclohex-2-ene-1-carbonitrile?
The IUPAC name of 4-[7-[4-[2,5-di(cyclohexa-1,3-dien-1-yl)-6-cyclohex-3-en-1-ylpyrimidin-4-yl]cyclohexen-1-yl]spiro[1,2,4b,5,6,7,8,8a-octahydrofluorene-9,9'-4a,9a-dihydroxanthene]-2-yl]cyclohex-2-ene-1-carbonitrile (CID 139525892) is 4-[7-[4-[2,5-di(cyclohexa-1,3-dien-1-yl)-6-cyclohex-3-en-1-ylpyrimidin-4-yl]cyclohexen-1-yl]spiro[1,2,4b,5,6,7,8,8a-octahydrofluorene-9,9'-4a,9a-dihydroxanthene]-2-yl]cyclohex-2-ene-1-carbonitrile.
What is the SMILES notation for 4-[7-[4-[2,5-di(cyclohexa-1,3-dien-1-yl)-6-cyclohex-3-en-1-ylpyrimidin-4-yl]cyclohexen-1-yl]spiro[1,2,4b,5,6,7,8,8a-octahydrofluorene-9,9'-4a,9a-dihydroxanthene]-2-yl]cyclohex-2-ene-1-carbonitrile?
The canonical SMILES for 4-[7-[4-[2,5-di(cyclohexa-1,3-dien-1-yl)-6-cyclohex-3-en-1-ylpyrimidin-4-yl]cyclohexen-1-yl]spiro[1,2,4b,5,6,7,8,8a-octahydrofluorene-9,9'-4a,9a-dihydroxanthene]-2-yl]cyclohex-2-ene-1-carbonitrile is N#CC1C=CC(C2C=CC3=C(C2)C2(c4ccccc4OC4C=CC=CC42)C2CC(C4=CCC(c5nc(C6=CC=CCC6)nc(C6CC=CCC6)c5C5=CC=CCC5)CC4)CCC32)CC1.
What is the InChIKey of 4-[7-[4-[2,5-di(cyclohexa-1,3-dien-1-yl)-6-cyclohex-3-en-1-ylpyrimidin-4-yl]cyclohexen-1-yl]spiro[1,2,4b,5,6,7,8,8a-octahydrofluorene-9,9'-4a,9a-dihydroxanthene]-2-yl]cyclohex-2-ene-1-carbonitrile?
The InChIKey is BWZJKZGFFJNSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H63N3O/c61-38-39-24-26-40(27-25-39)46-32-34-48-49-35-33-47(37-53(49)60(52(48)36-46)50-20-10-12-22-54(50)64-55-23-13-11-21-51(55)60)41-28-30-44(31-29-41)58-56(42-14-4-1-5-15-42)57(43-16-6-2-7-17-43)62-59(63-58)45-18-8-3-9-19-45/h1-4,6,8,10-14,18,20-24,26,28,32,34,39-40,43-44,46-47,49-50,53-54H,5,7,9,15-17,19,25,27,29-31,33,35-37H2.
What are the key properties of 4-[7-[4-[2,5-di(cyclohexa-1,3-dien-1-yl)-6-cyclohex-3-en-1-ylpyrimidin-4-yl]cyclohexen-1-yl]spiro[1,2,4b,5,6,7,8,8a-octahydrofluorene-9,9'-4a,9a-dihydroxanthene]-2-yl]cyclohex-2-ene-1-carbonitrile?
4-[7-[4-[2,5-di(cyclohexa-1,3-dien-1-yl)-6-cyclohex-3-en-1-ylpyrimidin-4-yl]cyclohexen-1-yl]spiro[1,2,4b,5,6,7,8,8a-octahydrofluorene-9,9'-4a,9a-dihydroxanthene]-2-yl]cyclohex-2-ene-1-carbonitrile has a molecular weight of 842.18 g/mol, XLogP of 14.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[4-[2,5-di(cyclohexa-1,3-dien-1-yl)-6-cyclohex-3-en-1-ylpyrimidin-4-yl]cyclohexen-1-yl]spiro[1,2,4b,5,6,7,8,8a-octahydrofluorene-9,9'-4a,9a-dihydroxanthene]-2-yl]cyclohex-2-ene-1-carbonitrile is sourced from PubChem (CID 139525892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).