9-cyclohexa-1,5-dien-1-yl-6-(7'-cyclohex-3-en-1-ylspiro[2,3,5,6-tetrahydrothioxanthene-9,9'-4a,5,6,8a,9a,10a-hexahydrothioxanthene]-3'-yl)-1,2,4b,8a-tetrahydrocarbazole

C49H51NS2 — CID 139539887

IUPAC9-cyclohexa-1,5-dien-1-yl-6-(7'-cyclohex-3-en-1-ylspiro[2,3,5,6-tetrahydrothioxanthene-9,9'-4a,5,6,8a,9a,10a-hexahydrothioxanthene]-3'-yl)-1,2,4b,8a-tetrahydrocarbazole
SMILESC1=CC(N2C3=C(C=CCC3)C3C=C(C4=CC5SC6CCC(C7CC=CCC7)=CC6C6(C7=CCCC=C7SC7=C6C=CCC7)C5C=C4)C=CC32)=CCC1
InChIInChI=1S/C49H51NS2/c1-3-13-32(14-4-1)34-25-28-47-42(30-34)49(39-18-8-11-21-45(39)51-46-22-12-9-19-40(46)49)41-26-23-35(31-48(41)52-47)33-24-27-44-38(29-33)37-17-7-10-20-43(37)50(44)36-15-5-2-6-16-36/h1,3,5,7-8,15-19,22-24,26-27,29-32,38,41-42,44,47-48H,2,4,6,9-14,20-21,25,28H2
InChIKeyYXTOUWIGSYBNGR-UHFFFAOYSA-N
MW718.09 g/mol
LogP12.85
Rot. Bonds3

About 9-cyclohexa-1,5-dien-1-yl-6-(7'-cyclohex-3-en-1-ylspiro[2,3,5,6-tetrahydrothioxanthene-9,9'-4a,5,6,8a,9a,10a-hexahydrothioxanthene]-3'-yl)-1,2,4b,8a-tetrahydrocarbazole

9-cyclohexa-1,5-dien-1-yl-6-(7'-cyclohex-3-en-1-ylspiro[2,3,5,6-tetrahydrothioxanthene-9,9'-4a,5,6,8a,9a,10a-hexahydrothioxanthene]-3'-yl)-1,2,4b,8a-tetrahydrocarbazole (PubChem CID 139539887) has the molecular formula C49H51NS2 and a molecular weight of 718.09 g/mol. Its IUPAC name is 9-cyclohexa-1,5-dien-1-yl-6-(7'-cyclohex-3-en-1-ylspiro[2,3,5,6-tetrahydrothioxanthene-9,9'-4a,5,6,8a,9a,10a-hexahydrothioxanthene]-3'-yl)-1,2,4b,8a-tetrahydrocarbazole.

Molecular Properties

Compound Name9-cyclohexa-1,5-dien-1-yl-6-(7'-cyclohex-3-en-1-ylspiro[2,3,5,6-tetrahydrothioxanthene-9,9'-4a,5,6,8a,9a,10a-hexahydrothioxanthene]-3'-yl)-1,2,4b,8a-tetrahydrocarbazole
PubChem CID139539887
Molecular FormulaC49H51NS2
Molecular Weight718.09 g/mol
Exact Mass717.35
IUPAC Name9-cyclohexa-1,5-dien-1-yl-6-(7'-cyclohex-3-en-1-ylspiro[2,3,5,6-tetrahydrothioxanthene-9,9'-4a,5,6,8a,9a,10a-hexahydrothioxanthene]-3'-yl)-1,2,4b,8a-tetrahydrocarbazole
SMILESC1=CC(N2C3=C(C=CCC3)C3C=C(C4=CC5SC6CCC(C7CC=CCC7)=CC6C6(C7=CCCC=C7SC7=C6C=CCC7)C5C=C4)C=CC32)=CCC1
InChIInChI=1S/C49H51NS2/c1-3-13-32(14-4-1)34-25-28-47-42(30-34)49(39-18-8-11-21-45(39)51-46-22-12-9-19-40(46)49)41-26-23-35(31-48(41)52-47)33-24-27-44-38(29-33)37-17-7-10-20-43(37)50(44)36-15-5-2-6-16-36/h1,3,5,7-8,15-19,22-24,26-27,29-32,38,41-42,44,47-48H,2,4,6,9-14,20-21,25,28H2
InChIKeyYXTOUWIGSYBNGR-UHFFFAOYSA-N
XLogP12.85
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.09
LogP ≤ 512.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 9-cyclohexa-1,5-dien-1-yl-6-(7'-cyclohex-3-en-1-ylspiro[2,3,5,6-tetrahydrothioxanthene-9,9'-4a,5,6,8a,9a,10a-hexahydrothioxanthene]-3'-yl)-1,2,4b,8a-tetrahydrocarbazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-cyclohexa-1,5-dien-1-yl-6-(7'-cyclohex-3-en-1-ylspiro[2,3,5,6-tetrahydrothioxanthene-9,9'-4a,5,6,8a,9a,10a-hexahydrothioxanthene]-3'-yl)-1,2,4b,8a-tetrahydrocarbazole?
The IUPAC name of 9-cyclohexa-1,5-dien-1-yl-6-(7'-cyclohex-3-en-1-ylspiro[2,3,5,6-tetrahydrothioxanthene-9,9'-4a,5,6,8a,9a,10a-hexahydrothioxanthene]-3'-yl)-1,2,4b,8a-tetrahydrocarbazole (CID 139539887) is 9-cyclohexa-1,5-dien-1-yl-6-(7'-cyclohex-3-en-1-ylspiro[2,3,5,6-tetrahydrothioxanthene-9,9'-4a,5,6,8a,9a,10a-hexahydrothioxanthene]-3'-yl)-1,2,4b,8a-tetrahydrocarbazole.
What is the SMILES notation for 9-cyclohexa-1,5-dien-1-yl-6-(7'-cyclohex-3-en-1-ylspiro[2,3,5,6-tetrahydrothioxanthene-9,9'-4a,5,6,8a,9a,10a-hexahydrothioxanthene]-3'-yl)-1,2,4b,8a-tetrahydrocarbazole?
The canonical SMILES for 9-cyclohexa-1,5-dien-1-yl-6-(7'-cyclohex-3-en-1-ylspiro[2,3,5,6-tetrahydrothioxanthene-9,9'-4a,5,6,8a,9a,10a-hexahydrothioxanthene]-3'-yl)-1,2,4b,8a-tetrahydrocarbazole is C1=CC(N2C3=C(C=CCC3)C3C=C(C4=CC5SC6CCC(C7CC=CCC7)=CC6C6(C7=CCCC=C7SC7=C6C=CCC7)C5C=C4)C=CC32)=CCC1.
What is the InChIKey of 9-cyclohexa-1,5-dien-1-yl-6-(7'-cyclohex-3-en-1-ylspiro[2,3,5,6-tetrahydrothioxanthene-9,9'-4a,5,6,8a,9a,10a-hexahydrothioxanthene]-3'-yl)-1,2,4b,8a-tetrahydrocarbazole?
The InChIKey is YXTOUWIGSYBNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H51NS2/c1-3-13-32(14-4-1)34-25-28-47-42(30-34)49(39-18-8-11-21-45(39)51-46-22-12-9-19-40(46)49)41-26-23-35(31-48(41)52-47)33-24-27-44-38(29-33)37-17-7-10-20-43(37)50(44)36-15-5-2-6-16-36/h1,3,5,7-8,15-19,22-24,26-27,29-32,38,41-42,44,47-48H,2,4,6,9-14,20-21,25,28H2.
What are the key properties of 9-cyclohexa-1,5-dien-1-yl-6-(7'-cyclohex-3-en-1-ylspiro[2,3,5,6-tetrahydrothioxanthene-9,9'-4a,5,6,8a,9a,10a-hexahydrothioxanthene]-3'-yl)-1,2,4b,8a-tetrahydrocarbazole?
9-cyclohexa-1,5-dien-1-yl-6-(7'-cyclohex-3-en-1-ylspiro[2,3,5,6-tetrahydrothioxanthene-9,9'-4a,5,6,8a,9a,10a-hexahydrothioxanthene]-3'-yl)-1,2,4b,8a-tetrahydrocarbazole has a molecular weight of 718.09 g/mol, XLogP of 12.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclohexa-1,5-dien-1-yl-6-(7'-cyclohex-3-en-1-ylspiro[2,3,5,6-tetrahydrothioxanthene-9,9'-4a,5,6,8a,9a,10a-hexahydrothioxanthene]-3'-yl)-1,2,4b,8a-tetrahydrocarbazole is sourced from PubChem (CID 139539887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).