2-cyclohex-2-en-1-yl-4-cyclohexyl-6-spiro[1,2,3,4,4a,4b,7,8,8a,9a-decahydrofluorene-9,9'-4a,5,6,7,8,8a,9a,10a-octahydroxanthene]-2'-yl-1,3,5-triazine

C40H53N3O — CID 139476540

IUPAC2-cyclohex-2-en-1-yl-4-cyclohexyl-6-spiro[1,2,3,4,4a,4b,7,8,8a,9a-decahydrofluorene-9,9'-4a,5,6,7,8,8a,9a,10a-octahydroxanthene]-2'-yl-1,3,5-triazine
SMILESC1=CC(c2nc(C3=CC4C(C=C3)OC3CCCCC3C43C4CCC=CC4C4CCCCC43)nc(C3CCCCC3)n2)CCC1
InChIInChI=1S/C40H53N3O/c1-3-13-26(14-4-1)37-41-38(27-15-5-2-6-16-27)43-39(42-37)28-23-24-36-34(25-28)40(33-21-11-12-22-35(33)44-36)31-19-9-7-17-29(31)30-18-8-10-20-32(30)40/h3,7,13,17,23-27,29-36H,1-2,4-6,8-12,14-16,18-22H2
InChIKeyBUHXSSSEXKFJSZ-UHFFFAOYSA-N
MW591.88 g/mol
LogP9.66
Rot. Bonds3

About 2-cyclohex-2-en-1-yl-4-cyclohexyl-6-spiro[1,2,3,4,4a,4b,7,8,8a,9a-decahydrofluorene-9,9'-4a,5,6,7,8,8a,9a,10a-octahydroxanthene]-2'-yl-1,3,5-triazine

2-cyclohex-2-en-1-yl-4-cyclohexyl-6-spiro[1,2,3,4,4a,4b,7,8,8a,9a-decahydrofluorene-9,9'-4a,5,6,7,8,8a,9a,10a-octahydroxanthene]-2'-yl-1,3,5-triazine (PubChem CID 139476540) has the molecular formula C40H53N3O and a molecular weight of 591.88 g/mol. Its IUPAC name is 2-cyclohex-2-en-1-yl-4-cyclohexyl-6-spiro[1,2,3,4,4a,4b,7,8,8a,9a-decahydrofluorene-9,9'-4a,5,6,7,8,8a,9a,10a-octahydroxanthene]-2'-yl-1,3,5-triazine.

Molecular Properties

Compound Name2-cyclohex-2-en-1-yl-4-cyclohexyl-6-spiro[1,2,3,4,4a,4b,7,8,8a,9a-decahydrofluorene-9,9'-4a,5,6,7,8,8a,9a,10a-octahydroxanthene]-2'-yl-1,3,5-triazine
PubChem CID139476540
Molecular FormulaC40H53N3O
Molecular Weight591.88 g/mol
Exact Mass591.42
IUPAC Name2-cyclohex-2-en-1-yl-4-cyclohexyl-6-spiro[1,2,3,4,4a,4b,7,8,8a,9a-decahydrofluorene-9,9'-4a,5,6,7,8,8a,9a,10a-octahydroxanthene]-2'-yl-1,3,5-triazine
SMILESC1=CC(c2nc(C3=CC4C(C=C3)OC3CCCCC3C43C4CCC=CC4C4CCCCC43)nc(C3CCCCC3)n2)CCC1
InChIInChI=1S/C40H53N3O/c1-3-13-26(14-4-1)37-41-38(27-15-5-2-6-16-27)43-39(42-37)28-23-24-36-34(25-28)40(33-21-11-12-22-35(33)44-36)31-19-9-7-17-29(31)30-18-8-10-20-32(30)40/h3,7,13,17,23-27,29-36H,1-2,4-6,8-12,14-16,18-22H2
InChIKeyBUHXSSSEXKFJSZ-UHFFFAOYSA-N
XLogP9.66
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.88
LogP ≤ 59.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-cyclohex-2-en-1-yl-4-cyclohexyl-6-spiro[1,2,3,4,4a,4b,7,8,8a,9a-decahydrofluorene-9,9'-4a,5,6,7,8,8a,9a,10a-octahydroxanthene]-2'-yl-1,3,5-triazine with MolForge

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Related Compounds

9,9'-spirobi[1,2,3,4,4a,4b,7,8,8a,9a-decahydrofluorene]-2'-amine
CID 135218312
tetracyclo[6.4.0.02,4.04,7]dodeca-5,9-diene
CID 142046940
9-cyclohex-2-en-1-yl-10-cyclohexyl-1,2,3,4,5,6,7,8-octahydroanthracene
CID 163515199
N-(1,4,4-trimethyl-3a,4a,7,8,8a,8b-hexahydro-1H-cyclopenta[a]inden-2-yl)spiro[1,2,4a,4b,7,8,8a,9a-octahydrofluorene-9,9'-3,4,4a,4b,5,6,7,8,8a,9a-decahydrofluorene]-2'-amine
CID 139470302
2-[5-[3-(1,2,4a,7,8,10a-hexahydrophenanthren-9-yl)cyclohexa-2,4-dien-1-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,3-dien-1-yl]-4-cyclohexa-1,5-dien-1-yl-6-cyclohexyl-1,3,5-triazine
CID 163792925
(1S,2R,7S,8R)-tricyclo[6.5.0.02,7]tridec-3-ene
CID 57381599
N-(9,10-dimethyl-1,2,3,4,4a,5,6,7,8,9,10,10a-dodecahydrophenanthren-2-yl)spiro[1,2,4a,4b,5,6,7,8,8a,9a-decahydrofluorene-9,4'-3a,4a,5,6,8a,8b-hexahydro-1H-cyclopenta[a]indene]-2-amine
CID 135218400
spiro[1,2,3,4,4a,8a,9a,10a-octahydroxanthene-9,4'-1H-imidazole]-5'-one
CID 66826019
9-cyclohexa-1,3-dien-1-yl-7-[3-(1,2,3,6-tetrahydropyridin-2-yl)spiro[3,4,4a,8a,9a,10a-hexahydroxanthene-9,9'-4a,5,6,7,8,8a,9a,10a-octahydroxanthene]-1'-yl]-1,2,4a,4b,8a,9a-hexahydrocarbazole
CID 134527507
(4'bR,8bR,9'aR)-spiro[2,3,3a,4a,5,6,7,8,8a,8b-decahydro-1H-cyclopenta[a]indene-4,9'-3,4,4a,4b,5,6,7,8,8a,9a-decahydrofluorene]-2'-amine
CID 139470404
(2Z,4Z)-13-oxabicyclo[10.1.0]trideca-2,4-diene
CID 21249473
trimethyl-(8-trimethylsilyl-8-bicyclo[5.1.0]oct-2-enyl)silane
CID 14004155

Frequently Asked Questions

What is the IUPAC name of 2-cyclohex-2-en-1-yl-4-cyclohexyl-6-spiro[1,2,3,4,4a,4b,7,8,8a,9a-decahydrofluorene-9,9'-4a,5,6,7,8,8a,9a,10a-octahydroxanthene]-2'-yl-1,3,5-triazine?
The IUPAC name of 2-cyclohex-2-en-1-yl-4-cyclohexyl-6-spiro[1,2,3,4,4a,4b,7,8,8a,9a-decahydrofluorene-9,9'-4a,5,6,7,8,8a,9a,10a-octahydroxanthene]-2'-yl-1,3,5-triazine (CID 139476540) is 2-cyclohex-2-en-1-yl-4-cyclohexyl-6-spiro[1,2,3,4,4a,4b,7,8,8a,9a-decahydrofluorene-9,9'-4a,5,6,7,8,8a,9a,10a-octahydroxanthene]-2'-yl-1,3,5-triazine.
What is the SMILES notation for 2-cyclohex-2-en-1-yl-4-cyclohexyl-6-spiro[1,2,3,4,4a,4b,7,8,8a,9a-decahydrofluorene-9,9'-4a,5,6,7,8,8a,9a,10a-octahydroxanthene]-2'-yl-1,3,5-triazine?
The canonical SMILES for 2-cyclohex-2-en-1-yl-4-cyclohexyl-6-spiro[1,2,3,4,4a,4b,7,8,8a,9a-decahydrofluorene-9,9'-4a,5,6,7,8,8a,9a,10a-octahydroxanthene]-2'-yl-1,3,5-triazine is C1=CC(c2nc(C3=CC4C(C=C3)OC3CCCCC3C43C4CCC=CC4C4CCCCC43)nc(C3CCCCC3)n2)CCC1.
What is the InChIKey of 2-cyclohex-2-en-1-yl-4-cyclohexyl-6-spiro[1,2,3,4,4a,4b,7,8,8a,9a-decahydrofluorene-9,9'-4a,5,6,7,8,8a,9a,10a-octahydroxanthene]-2'-yl-1,3,5-triazine?
The InChIKey is BUHXSSSEXKFJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H53N3O/c1-3-13-26(14-4-1)37-41-38(27-15-5-2-6-16-27)43-39(42-37)28-23-24-36-34(25-28)40(33-21-11-12-22-35(33)44-36)31-19-9-7-17-29(31)30-18-8-10-20-32(30)40/h3,7,13,17,23-27,29-36H,1-2,4-6,8-12,14-16,18-22H2.
What are the key properties of 2-cyclohex-2-en-1-yl-4-cyclohexyl-6-spiro[1,2,3,4,4a,4b,7,8,8a,9a-decahydrofluorene-9,9'-4a,5,6,7,8,8a,9a,10a-octahydroxanthene]-2'-yl-1,3,5-triazine?
2-cyclohex-2-en-1-yl-4-cyclohexyl-6-spiro[1,2,3,4,4a,4b,7,8,8a,9a-decahydrofluorene-9,9'-4a,5,6,7,8,8a,9a,10a-octahydroxanthene]-2'-yl-1,3,5-triazine has a molecular weight of 591.88 g/mol, XLogP of 9.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohex-2-en-1-yl-4-cyclohexyl-6-spiro[1,2,3,4,4a,4b,7,8,8a,9a-decahydrofluorene-9,9'-4a,5,6,7,8,8a,9a,10a-octahydroxanthene]-2'-yl-1,3,5-triazine is sourced from PubChem (CID 139476540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).