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

C49H48N2O2 — CID 134527367

IUPAC2-[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
SMILESCC1C=CC2OC3CC(C4CC=CCN4)C=CC3C3(c4ccccc4Oc4cccc(C5=CC6C(C=C5)C5C=CC=CC5N6c5ccccc5)c43)C2C1
InChIInChI=1S/C49H48N2O2/c1-31-21-26-45-40(28-31)49(39-25-23-33(30-47(39)53-45)41-17-9-10-27-50-41)38-16-6-8-19-44(38)52-46-20-11-15-35(48(46)49)32-22-24-37-36-14-5-7-18-42(36)51(43(37)29-32)34-12-3-2-4-13-34/h2-16,18-26,29,31,33,36-37,39-43,45,47,50H,17,27-28,30H2,1H3
InChIKeyKICMPYCKPICPIJ-UHFFFAOYSA-N
MW696.94 g/mol
LogP9.74
Rot. Bonds3

About 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

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 (PubChem CID 134527367) has the molecular formula C49H48N2O2 and a molecular weight of 696.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID134527367
Molecular FormulaC49H48N2O2
Molecular Weight696.94 g/mol
Exact Mass696.37
IUPAC Name2-[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
SMILESCC1C=CC2OC3CC(C4CC=CCN4)C=CC3C3(c4ccccc4Oc4cccc(C5=CC6C(C=C5)C5C=CC=CC5N6c5ccccc5)c43)C2C1
InChIInChI=1S/C49H48N2O2/c1-31-21-26-45-40(28-31)49(39-25-23-33(30-47(39)53-45)41-17-9-10-27-50-41)38-16-6-8-19-44(38)52-46-20-11-15-35(48(46)49)32-22-24-37-36-14-5-7-18-42(36)51(43(37)29-32)34-12-3-2-4-13-34/h2-16,18-26,29,31,33,36-37,39-43,45,47,50H,17,27-28,30H2,1H3
InChIKeyKICMPYCKPICPIJ-UHFFFAOYSA-N
XLogP9.74
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.94
LogP ≤ 59.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2-(6-piperidin-2-ylspiro[3,4,4a,8a,9a,10a-hexahydroxanthene-9,9'-xanthene]-3-yl)piperidine
CID 139539750
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
5-(3-cyclohexa-1,5-dien-1-ylspiro[4a,8a,9a,10a-tetrahydroxanthene-9,9'-xanthene]-3'-yl)-9-phenyl-4a,9a-dihydrocarbazole
CID 135159144
5-(3-cyclohex-2-en-1-yl-3'-methylspiro[3,4,4a,8a,9a,10a-hexahydroxanthene-9,9'-4H-xanthene]-3'-yl)-1,8-dimethyl-5,6,7,8-tetrahydro-2H-[1]benzofuro[2,3-b]pyridine
CID 139539909
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
9-phenyl-5-[3'-(1,2,3,6-tetrahydropyridin-2-yl)spiro[5,10a-dihydroxanthene-9,9'-xanthene]-4-yl]-1,2-dihydrocarbazole
CID 139539875
2-[3-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[xanthene]-4'-yl]-9-phenyl-4a,9a-dihydrocarbazole
CID 118861107
2-(3-methylcyclohexa-1,5-dien-1-yl)-N-[2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline
CID 174305570
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
N-(3-cyclohexa-1,5-dien-1-yl-5-cyclohexa-2,4-dien-1-ylcyclohexa-1,3-dien-1-yl)-N-methylspiro[fluorene-9,9'-xanthene]-1'-amine
CID 167133887
2-naphthalen-2-yl-4-phenyl-6-[3-[2-[2-[4-(4-phenylphenyl)-6-(3-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-4'-yl]phenyl]-1,3,5-triazine
CID 155442481
3-[(9bS)-9b-methyl-4,4a,5a,9a-tetrahydro-3H-dibenzothiophen-4-yl]-9-(4-phenylphenyl)-4a,4b,8a,9a-tetrahydrocarbazole
CID 134390359

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1C=CC2OC3CC(C4CC=CCN4)C=CC3C3(c4ccccc4Oc4cccc(C5=CC6C(C=C5)C5C=CC=CC5N6c5ccccc5)c43)C2C1.
What is the InChIKey of 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?
The InChIKey is KICMPYCKPICPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H48N2O2/c1-31-21-26-45-40(28-31)49(39-25-23-33(30-47(39)53-45)41-17-9-10-27-50-41)38-16-6-8-19-44(38)52-46-20-11-15-35(48(46)49)32-22-24-37-36-14-5-7-18-42(36)51(43(37)29-32)34-12-3-2-4-13-34/h2-16,18-26,29,31,33,36-37,39-43,45,47,50H,17,27-28,30H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 696.94 g/mol, XLogP of 9.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134527367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).