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

C48H56N2O2 — CID 134527507

IUPAC9-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
SMILESC1=CCCC(N2C3C=C(C4=CC=CC5OC6CCCCC6C6(C7C=CC=CC7OC7CC(C8CC=CCN8)C=CC76)C45)C=CC3C3C=CCCC32)=C1
InChIInChI=1S/C48H56N2O2/c1-2-13-33(14-3-1)50-41-20-7-4-15-35(41)36-26-24-31(29-42(36)50)34-16-12-23-45-47(34)48(37-17-5-8-21-43(37)51-45)38-18-6-9-22-44(38)52-46-30-32(25-27-39(46)48)40-19-10-11-28-49-40/h1-2,4,6,9-13,15-16,18,22-27,29,32,35-47,49H,3,5,7-8,14,17,19-21,28,30H2
InChIKeyJMAZNCCMMAUIQH-UHFFFAOYSA-N
MW692.99 g/mol
LogP9.03
Rot. Bonds3

About 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

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 (PubChem CID 134527507) has the molecular formula C48H56N2O2 and a molecular weight of 692.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-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
PubChem CID134527507
Molecular FormulaC48H56N2O2
Molecular Weight692.99 g/mol
Exact Mass692.43
IUPAC Name9-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
SMILESC1=CCCC(N2C3C=C(C4=CC=CC5OC6CCCCC6C6(C7C=CC=CC7OC7CC(C8CC=CCN8)C=CC76)C45)C=CC3C3C=CCCC32)=C1
InChIInChI=1S/C48H56N2O2/c1-2-13-33(14-3-1)50-41-20-7-4-15-35(41)36-26-24-31(29-42(36)50)34-16-12-23-45-47(34)48(37-17-5-8-21-43(37)51-45)38-18-6-9-22-44(38)52-46-30-32(25-27-39(46)48)40-19-10-11-28-49-40/h1-2,4,6,9-13,15-16,18,22-27,29,32,35-47,49H,3,5,7-8,14,17,19-21,28,30H2
InChIKeyJMAZNCCMMAUIQH-UHFFFAOYSA-N
XLogP9.03
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.99
LogP ≤ 59.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2-[2-methyl-6-(1,2,3,6-tetrahydropyridin-2-yl)spiro[1,2,4a,5,6,8a,9a,10a-octahydroxanthene-9,9'-xanthene]-1'-yl]-9-phenyl-4a,4b,8a,9a-tetrahydrocarbazole
CID 134527367
9-cyclohexa-1,5-dien-1-yl-1-(6'-cyclohex-2-en-1-ylspiro[1,9a-dihydroxanthene-9,9'-4a,5,6,8a,9a,10a-hexahydroxanthene]-1'-yl)-4b-methyl-8a,9a-dihydro-4aH-carbazole
CID 135159235
2-[9-[(5R)-5-(5-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)cyclohexa-1,3-dien-1-yl]-4a,4b,7,8,8a,9a-hexahydrocarbazol-2-yl]-9-[4-[3,5-di(cyclohexa-1,3-dien-1-yl)phenyl]cyclohexa-2,4-dien-1-yl]-1,2-dihydrocarbazole
CID 146266759
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
2-(6-piperidin-2-ylspiro[3,4,4a,8a,9a,10a-hexahydroxanthene-9,9'-xanthene]-3-yl)piperidine
CID 139539750
spiro[1,2,3,4,4a,8a,9a,10a-octahydroxanthene-9,4'-1H-imidazole]-5'-one
CID 66826019
7-[9-[3-(cyclohexen-1-yl)-5-cyclohex-3-en-1-ylcyclohexen-1-yl]-1,2,4a,4b,7,8,8a,9a-octahydrocarbazol-2-yl]-9-cyclohexyl-1,2,4a,7,8,9a-hexahydrocarbazole
CID 134390437
9-(4-cyclohexa-2,4-dien-1-ylphenyl)-1-[9-(3-cyclohexa-1,3-dien-1-ylphenyl)-1,2,4a,4b,7,8,8a,9a-octahydrocarbazol-3-yl]-4a,4b,8a,9a-tetrahydrocarbazole
CID 134390631
6-(3,4,5a,9a-tetrahydrodibenzofuran-4-yl)-9-(3-cyclohexa-1,5-dien-1-yl-5-cyclohex-2-en-1-ylcyclohexa-1,3-dien-1-yl)-1,2,4a,4b,8a,9a-hexahydrocarbazole
CID 134390460
N-(4a,5a,6,7,9a,9b-hexahydrodibenzofuran-1-yl)-9-cyclohexa-1,5-dien-1-yl-N-spiro[2,3,4b,8a-tetrahydrofluorene-9,1'-cyclopentane]-2-yl-3,4,5,6,7,8-hexahydrocarbazol-3-amine
CID 139297511
6-[4-[(Z)-2-(4-cyclohexa-1,3-dien-1-ylphenyl)-3-spiro[1,2,4a,4b,8,9,9a,10,10a,11a-decahydrobenzo[b]fluorene-11,9'-4a,8a,9a,10a-tetrahydrothioxanthene]-2-ylprop-2-enyl]cyclohex-2-en-1-yl]-1,2,3,4,8,9-hexahydrodibenzofuran
CID 155036722
N-(4a,5a,6,7,9a,9b-hexahydrodibenzofuran-1-yl)-7-(1-methylcyclohexyl)-9-phenyl-N-(3,4,6,7-tetrahydrodibenzothiophen-4-yl)-1,2,4a,4b,5,6,7,8,8a,9a-decahydrocarbazol-3-amine
CID 166957262

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1=CCCC(N2C3C=C(C4=CC=CC5OC6CCCCC6C6(C7C=CC=CC7OC7CC(C8CC=CCN8)C=CC76)C45)C=CC3C3C=CCCC32)=C1.
What is the InChIKey of 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?
The InChIKey is JMAZNCCMMAUIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H56N2O2/c1-2-13-33(14-3-1)50-41-20-7-4-15-35(41)36-26-24-31(29-42(36)50)34-16-12-23-45-47(34)48(37-17-5-8-21-43(37)51-45)38-18-6-9-22-44(38)52-46-30-32(25-27-39(46)48)40-19-10-11-28-49-40/h1-2,4,6,9-13,15-16,18,22-27,29,32,35-47,49H,3,5,7-8,14,17,19-21,28,30H2.
What are the key properties of 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?
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 has a molecular weight of 692.99 g/mol, XLogP of 9.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134527507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).