5-(3'-cyclohexa-1,3-dien-1-ylspiro[3,4,4a,8a,9a,10a-hexahydroxanthene-9,9'-xanthene]-3-yl)-1,2,3,6-tetrahydropyridine

C36H35NO2 — CID 135159194

IUPAC5-(3'-cyclohexa-1,3-dien-1-ylspiro[3,4,4a,8a,9a,10a-hexahydroxanthene-9,9'-xanthene]-3-yl)-1,2,3,6-tetrahydropyridine
SMILESC1=CCCC(c2ccc3c(c2)Oc2ccccc2C32C3C=CC=CC3OC3CC(C4=CCCNC4)C=CC32)=C1
InChIInChI=1S/C36H35NO2/c1-2-9-24(10-3-1)25-16-18-30-34(21-25)38-32-14-6-4-12-28(32)36(30)29-13-5-7-15-33(29)39-35-22-26(17-19-31(35)36)27-11-8-20-37-23-27/h1-2,4-7,9,11-19,21,26,29,31,33,35,37H,3,8,10,20,22-23H2
InChIKeyJZLYTVMRBFVXLK-UHFFFAOYSA-N
MW513.68 g/mol
LogP7.43
Rot. Bonds2

About 5-(3'-cyclohexa-1,3-dien-1-ylspiro[3,4,4a,8a,9a,10a-hexahydroxanthene-9,9'-xanthene]-3-yl)-1,2,3,6-tetrahydropyridine

5-(3'-cyclohexa-1,3-dien-1-ylspiro[3,4,4a,8a,9a,10a-hexahydroxanthene-9,9'-xanthene]-3-yl)-1,2,3,6-tetrahydropyridine (PubChem CID 135159194) has the molecular formula C36H35NO2 and a molecular weight of 513.68 g/mol. Its IUPAC name is 5-(3'-cyclohexa-1,3-dien-1-ylspiro[3,4,4a,8a,9a,10a-hexahydroxanthene-9,9'-xanthene]-3-yl)-1,2,3,6-tetrahydropyridine.

Molecular Properties

Compound Name5-(3'-cyclohexa-1,3-dien-1-ylspiro[3,4,4a,8a,9a,10a-hexahydroxanthene-9,9'-xanthene]-3-yl)-1,2,3,6-tetrahydropyridine
PubChem CID135159194
Molecular FormulaC36H35NO2
Molecular Weight513.68 g/mol
Exact Mass513.27
IUPAC Name5-(3'-cyclohexa-1,3-dien-1-ylspiro[3,4,4a,8a,9a,10a-hexahydroxanthene-9,9'-xanthene]-3-yl)-1,2,3,6-tetrahydropyridine
SMILESC1=CCCC(c2ccc3c(c2)Oc2ccccc2C32C3C=CC=CC3OC3CC(C4=CCCNC4)C=CC32)=C1
InChIInChI=1S/C36H35NO2/c1-2-9-24(10-3-1)25-16-18-30-34(21-25)38-32-14-6-4-12-28(32)36(30)29-13-5-7-15-33(29)39-35-22-26(17-19-31(35)36)27-11-8-20-37-23-27/h1-2,4-7,9,11-19,21,26,29,31,33,35,37H,3,8,10,20,22-23H2
InChIKeyJZLYTVMRBFVXLK-UHFFFAOYSA-N
XLogP7.43
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.68
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3'-cyclohexa-1,3-dien-1-ylspiro[3,4,4a,8a,9a,10a-hexahydroxanthene-9,9'-xanthene]-3-yl)-1,2,3,6-tetrahydropyridine?
The IUPAC name of 5-(3'-cyclohexa-1,3-dien-1-ylspiro[3,4,4a,8a,9a,10a-hexahydroxanthene-9,9'-xanthene]-3-yl)-1,2,3,6-tetrahydropyridine (CID 135159194) is 5-(3'-cyclohexa-1,3-dien-1-ylspiro[3,4,4a,8a,9a,10a-hexahydroxanthene-9,9'-xanthene]-3-yl)-1,2,3,6-tetrahydropyridine.
What is the SMILES notation for 5-(3'-cyclohexa-1,3-dien-1-ylspiro[3,4,4a,8a,9a,10a-hexahydroxanthene-9,9'-xanthene]-3-yl)-1,2,3,6-tetrahydropyridine?
The canonical SMILES for 5-(3'-cyclohexa-1,3-dien-1-ylspiro[3,4,4a,8a,9a,10a-hexahydroxanthene-9,9'-xanthene]-3-yl)-1,2,3,6-tetrahydropyridine is C1=CCCC(c2ccc3c(c2)Oc2ccccc2C32C3C=CC=CC3OC3CC(C4=CCCNC4)C=CC32)=C1.
What is the InChIKey of 5-(3'-cyclohexa-1,3-dien-1-ylspiro[3,4,4a,8a,9a,10a-hexahydroxanthene-9,9'-xanthene]-3-yl)-1,2,3,6-tetrahydropyridine?
The InChIKey is JZLYTVMRBFVXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35NO2/c1-2-9-24(10-3-1)25-16-18-30-34(21-25)38-32-14-6-4-12-28(32)36(30)29-13-5-7-15-33(29)39-35-22-26(17-19-31(35)36)27-11-8-20-37-23-27/h1-2,4-7,9,11-19,21,26,29,31,33,35,37H,3,8,10,20,22-23H2.
What are the key properties of 5-(3'-cyclohexa-1,3-dien-1-ylspiro[3,4,4a,8a,9a,10a-hexahydroxanthene-9,9'-xanthene]-3-yl)-1,2,3,6-tetrahydropyridine?
5-(3'-cyclohexa-1,3-dien-1-ylspiro[3,4,4a,8a,9a,10a-hexahydroxanthene-9,9'-xanthene]-3-yl)-1,2,3,6-tetrahydropyridine has a molecular weight of 513.68 g/mol, XLogP of 7.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3'-cyclohexa-1,3-dien-1-ylspiro[3,4,4a,8a,9a,10a-hexahydroxanthene-9,9'-xanthene]-3-yl)-1,2,3,6-tetrahydropyridine is sourced from PubChem (CID 135159194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).