4-cyclohexa-1,3-dien-1-yl-2-cyclohexyl-5-methyl-6-(4-spiro[1,2,3,4,7,8-hexahydrofluorene-9,9'-1,2,3,4-tetrahydroxanthene]-4-ylcyclohexa-1,5-dien-1-yl)-1,4,5,6-tetrahydropyrimidine

C48H56N2O — CID 139525899

IUPAC4-cyclohexa-1,3-dien-1-yl-2-cyclohexyl-5-methyl-6-(4-spiro[1,2,3,4,7,8-hexahydrofluorene-9,9'-1,2,3,4-tetrahydroxanthene]-4-ylcyclohexa-1,5-dien-1-yl)-1,4,5,6-tetrahydropyrimidine
SMILESCC1C(C2=CC=CCC2)N=C(C2CCCCC2)NC1C1=CCC(C2CCCC3=C2C2=C(CCC=C2)C32C3=C(CCCC3)Oc3ccccc32)C=C1
InChIInChI=1S/C48H56N2O/c1-31-45(33-15-4-2-5-16-33)49-47(35-17-6-3-7-18-35)50-46(31)34-29-27-32(28-30-34)36-20-14-24-41-44(36)37-19-8-9-21-38(37)48(41)39-22-10-12-25-42(39)51-43-26-13-11-23-40(43)48/h2,4,8,10,12,15,19,22,25,27,29-32,35-36,45-46H,3,5-7,9,11,13-14,16-18,20-21,23-24,26,28H2,1H3,(H,49,50)
InChIKeyUHUCAHBHDGTHDL-UHFFFAOYSA-N
MW676.99 g/mol
LogP11.64
Rot. Bonds4

About 4-cyclohexa-1,3-dien-1-yl-2-cyclohexyl-5-methyl-6-(4-spiro[1,2,3,4,7,8-hexahydrofluorene-9,9'-1,2,3,4-tetrahydroxanthene]-4-ylcyclohexa-1,5-dien-1-yl)-1,4,5,6-tetrahydropyrimidine

4-cyclohexa-1,3-dien-1-yl-2-cyclohexyl-5-methyl-6-(4-spiro[1,2,3,4,7,8-hexahydrofluorene-9,9'-1,2,3,4-tetrahydroxanthene]-4-ylcyclohexa-1,5-dien-1-yl)-1,4,5,6-tetrahydropyrimidine (PubChem CID 139525899) has the molecular formula C48H56N2O and a molecular weight of 676.99 g/mol. Its IUPAC name is 4-cyclohexa-1,3-dien-1-yl-2-cyclohexyl-5-methyl-6-(4-spiro[1,2,3,4,7,8-hexahydrofluorene-9,9'-1,2,3,4-tetrahydroxanthene]-4-ylcyclohexa-1,5-dien-1-yl)-1,4,5,6-tetrahydropyrimidine.

Molecular Properties

Compound Name4-cyclohexa-1,3-dien-1-yl-2-cyclohexyl-5-methyl-6-(4-spiro[1,2,3,4,7,8-hexahydrofluorene-9,9'-1,2,3,4-tetrahydroxanthene]-4-ylcyclohexa-1,5-dien-1-yl)-1,4,5,6-tetrahydropyrimidine
PubChem CID139525899
Molecular FormulaC48H56N2O
Molecular Weight676.99 g/mol
Exact Mass676.44
IUPAC Name4-cyclohexa-1,3-dien-1-yl-2-cyclohexyl-5-methyl-6-(4-spiro[1,2,3,4,7,8-hexahydrofluorene-9,9'-1,2,3,4-tetrahydroxanthene]-4-ylcyclohexa-1,5-dien-1-yl)-1,4,5,6-tetrahydropyrimidine
SMILESCC1C(C2=CC=CCC2)N=C(C2CCCCC2)NC1C1=CCC(C2CCCC3=C2C2=C(CCC=C2)C32C3=C(CCCC3)Oc3ccccc32)C=C1
InChIInChI=1S/C48H56N2O/c1-31-45(33-15-4-2-5-16-33)49-47(35-17-6-3-7-18-35)50-46(31)34-29-27-32(28-30-34)36-20-14-24-41-44(36)37-19-8-9-21-38(37)48(41)39-22-10-12-25-42(39)51-43-26-13-11-23-40(43)48/h2,4,8,10,12,15,19,22,25,27,29-32,35-36,45-46H,3,5-7,9,11,13-14,16-18,20-21,23-24,26,28H2,1H3,(H,49,50)
InChIKeyUHUCAHBHDGTHDL-UHFFFAOYSA-N
XLogP11.64
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.99
LogP ≤ 511.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-cyclohexa-1,3-dien-1-yl-2-cyclohexyl-5-methyl-6-(4-spiro[1,2,3,4,7,8-hexahydrofluorene-9,9'-1,2,3,4-tetrahydroxanthene]-4-ylcyclohexa-1,5-dien-1-yl)-1,4,5,6-tetrahydropyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexa-1,3-dien-1-yl-2-cyclohexyl-5-methyl-6-(4-spiro[1,2,3,4,7,8-hexahydrofluorene-9,9'-1,2,3,4-tetrahydroxanthene]-4-ylcyclohexa-1,5-dien-1-yl)-1,4,5,6-tetrahydropyrimidine?
The IUPAC name of 4-cyclohexa-1,3-dien-1-yl-2-cyclohexyl-5-methyl-6-(4-spiro[1,2,3,4,7,8-hexahydrofluorene-9,9'-1,2,3,4-tetrahydroxanthene]-4-ylcyclohexa-1,5-dien-1-yl)-1,4,5,6-tetrahydropyrimidine (CID 139525899) is 4-cyclohexa-1,3-dien-1-yl-2-cyclohexyl-5-methyl-6-(4-spiro[1,2,3,4,7,8-hexahydrofluorene-9,9'-1,2,3,4-tetrahydroxanthene]-4-ylcyclohexa-1,5-dien-1-yl)-1,4,5,6-tetrahydropyrimidine.
What is the SMILES notation for 4-cyclohexa-1,3-dien-1-yl-2-cyclohexyl-5-methyl-6-(4-spiro[1,2,3,4,7,8-hexahydrofluorene-9,9'-1,2,3,4-tetrahydroxanthene]-4-ylcyclohexa-1,5-dien-1-yl)-1,4,5,6-tetrahydropyrimidine?
The canonical SMILES for 4-cyclohexa-1,3-dien-1-yl-2-cyclohexyl-5-methyl-6-(4-spiro[1,2,3,4,7,8-hexahydrofluorene-9,9'-1,2,3,4-tetrahydroxanthene]-4-ylcyclohexa-1,5-dien-1-yl)-1,4,5,6-tetrahydropyrimidine is CC1C(C2=CC=CCC2)N=C(C2CCCCC2)NC1C1=CCC(C2CCCC3=C2C2=C(CCC=C2)C32C3=C(CCCC3)Oc3ccccc32)C=C1.
What is the InChIKey of 4-cyclohexa-1,3-dien-1-yl-2-cyclohexyl-5-methyl-6-(4-spiro[1,2,3,4,7,8-hexahydrofluorene-9,9'-1,2,3,4-tetrahydroxanthene]-4-ylcyclohexa-1,5-dien-1-yl)-1,4,5,6-tetrahydropyrimidine?
The InChIKey is UHUCAHBHDGTHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H56N2O/c1-31-45(33-15-4-2-5-16-33)49-47(35-17-6-3-7-18-35)50-46(31)34-29-27-32(28-30-34)36-20-14-24-41-44(36)37-19-8-9-21-38(37)48(41)39-22-10-12-25-42(39)51-43-26-13-11-23-40(43)48/h2,4,8,10,12,15,19,22,25,27,29-32,35-36,45-46H,3,5-7,9,11,13-14,16-18,20-21,23-24,26,28H2,1H3,(H,49,50).
What are the key properties of 4-cyclohexa-1,3-dien-1-yl-2-cyclohexyl-5-methyl-6-(4-spiro[1,2,3,4,7,8-hexahydrofluorene-9,9'-1,2,3,4-tetrahydroxanthene]-4-ylcyclohexa-1,5-dien-1-yl)-1,4,5,6-tetrahydropyrimidine?
4-cyclohexa-1,3-dien-1-yl-2-cyclohexyl-5-methyl-6-(4-spiro[1,2,3,4,7,8-hexahydrofluorene-9,9'-1,2,3,4-tetrahydroxanthene]-4-ylcyclohexa-1,5-dien-1-yl)-1,4,5,6-tetrahydropyrimidine has a molecular weight of 676.99 g/mol, XLogP of 11.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexa-1,3-dien-1-yl-2-cyclohexyl-5-methyl-6-(4-spiro[1,2,3,4,7,8-hexahydrofluorene-9,9'-1,2,3,4-tetrahydroxanthene]-4-ylcyclohexa-1,5-dien-1-yl)-1,4,5,6-tetrahydropyrimidine is sourced from PubChem (CID 139525899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).