2-[6-(1,2-dihydropyridin-6-yl)spiro[3,4,4a,8a,9a,10a-hexahydrothioxanthene-9,9'-4a,6,7,9a-tetrahydrothioxanthene]-1'-yl]-9-phenyl-4a,9a-dihydrocarbazole

C48H44N2S2 — CID 134527397

IUPAC2-[6-(1,2-dihydropyridin-6-yl)spiro[3,4,4a,8a,9a,10a-hexahydrothioxanthene-9,9'-4a,6,7,9a-tetrahydrothioxanthene]-1'-yl]-9-phenyl-4a,9a-dihydrocarbazole
SMILESC1=CCNC(C2=CC3SC4CCC=CC4C4(C5=CCCC=C5SC5C=CC=C(C6=CC7C(C=C6)c6ccccc6N7c6ccccc6)C54)C3C=C2)=C1
InChIInChI=1S/C48H44N2S2/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/h1-4,6-7,10-21,23-27,29-30,36,38-39,42,44-47,49H,5,8-9,22,28H2
InChIKeyAYCQOUAFDFPXDC-UHFFFAOYSA-N
MW713.03 g/mol
LogP11.21
Rot. Bonds3

About 2-[6-(1,2-dihydropyridin-6-yl)spiro[3,4,4a,8a,9a,10a-hexahydrothioxanthene-9,9'-4a,6,7,9a-tetrahydrothioxanthene]-1'-yl]-9-phenyl-4a,9a-dihydrocarbazole

2-[6-(1,2-dihydropyridin-6-yl)spiro[3,4,4a,8a,9a,10a-hexahydrothioxanthene-9,9'-4a,6,7,9a-tetrahydrothioxanthene]-1'-yl]-9-phenyl-4a,9a-dihydrocarbazole (PubChem CID 134527397) has the molecular formula C48H44N2S2 and a molecular weight of 713.03 g/mol. Its IUPAC name is 2-[6-(1,2-dihydropyridin-6-yl)spiro[3,4,4a,8a,9a,10a-hexahydrothioxanthene-9,9'-4a,6,7,9a-tetrahydrothioxanthene]-1'-yl]-9-phenyl-4a,9a-dihydrocarbazole.

Molecular Properties

Compound Name2-[6-(1,2-dihydropyridin-6-yl)spiro[3,4,4a,8a,9a,10a-hexahydrothioxanthene-9,9'-4a,6,7,9a-tetrahydrothioxanthene]-1'-yl]-9-phenyl-4a,9a-dihydrocarbazole
PubChem CID134527397
Molecular FormulaC48H44N2S2
Molecular Weight713.03 g/mol
Exact Mass712.29
IUPAC Name2-[6-(1,2-dihydropyridin-6-yl)spiro[3,4,4a,8a,9a,10a-hexahydrothioxanthene-9,9'-4a,6,7,9a-tetrahydrothioxanthene]-1'-yl]-9-phenyl-4a,9a-dihydrocarbazole
SMILESC1=CCNC(C2=CC3SC4CCC=CC4C4(C5=CCCC=C5SC5C=CC=C(C6=CC7C(C=C6)c6ccccc6N7c6ccccc6)C54)C3C=C2)=C1
InChIInChI=1S/C48H44N2S2/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/h1-4,6-7,10-21,23-27,29-30,36,38-39,42,44-47,49H,5,8-9,22,28H2
InChIKeyAYCQOUAFDFPXDC-UHFFFAOYSA-N
XLogP11.21
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.03
LogP ≤ 511.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[6-(1,2-dihydropyridin-6-yl)spiro[3,4,4a,8a,9a,10a-hexahydrothioxanthene-9,9'-4a,6,7,9a-tetrahydrothioxanthene]-1'-yl]-9-phenyl-4a,9a-dihydrocarbazole with MolForge

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Related Compounds

2-[3'-(1,2-dihydropyridin-6-yl)spiro[1,2,3,4,5,10a-hexahydrothioxanthene-9,9'-4a,9a-dihydrothioxanthene]-1-yl]-9-phenyl-4a,9a-dihydrocarbazole
CID 139539602
2-[3-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[xanthene]-4'-yl]-9-phenyl-4a,9a-dihydrocarbazole
CID 118861107
CID 11027632
CID 11027632
9-(3-phenylphenyl)-3-[9-(3-phenylphenyl)-4a,9a-dihydrocarbazol-2-yl]carbazole
CID 168748236
2-[4-(4-cyclohexa-1,3-dien-1-ylphenyl)-2-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]-9-dibenzothiophen-4-yl-4a,9a-dihydrocarbazole
CID 139555157
2-(9-cyclohexa-2,4-dien-1-yl-1,2,4a,9a-tetrahydrocarbazol-2-yl)-9-phenyl-4a,9a-dihydrocarbazole
CID 134390780
CID 89095746
CID 89095746
2-phenyl-9-[2-(2-triphenylen-2-ylphenyl)phenyl]-4a,9a-dihydrocarbazole
CID 174278251
3-[9-(4-phenylphenyl)-4a,9a-dihydrocarbazol-3-yl]-9H-carbazole
CID 118369059
9-phenyl-8-[9-(1-phenyl-4,4a,9,9a-tetrahydro-3H-thioxanthen-9-yl)-6,7,9,9a-tetrahydro-4aH-thioxanthen-3-yl]-3,4-dihydrocarbazole
CID 135159419
3-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)-6-propan-2-yl-9H-carbazole
CID 118369096
10-phenyl-4a,10a-dihydrophenothiazine
CID 148719639

Frequently Asked Questions

What is the IUPAC name of 2-[6-(1,2-dihydropyridin-6-yl)spiro[3,4,4a,8a,9a,10a-hexahydrothioxanthene-9,9'-4a,6,7,9a-tetrahydrothioxanthene]-1'-yl]-9-phenyl-4a,9a-dihydrocarbazole?
The IUPAC name of 2-[6-(1,2-dihydropyridin-6-yl)spiro[3,4,4a,8a,9a,10a-hexahydrothioxanthene-9,9'-4a,6,7,9a-tetrahydrothioxanthene]-1'-yl]-9-phenyl-4a,9a-dihydrocarbazole (CID 134527397) is 2-[6-(1,2-dihydropyridin-6-yl)spiro[3,4,4a,8a,9a,10a-hexahydrothioxanthene-9,9'-4a,6,7,9a-tetrahydrothioxanthene]-1'-yl]-9-phenyl-4a,9a-dihydrocarbazole.
What is the SMILES notation for 2-[6-(1,2-dihydropyridin-6-yl)spiro[3,4,4a,8a,9a,10a-hexahydrothioxanthene-9,9'-4a,6,7,9a-tetrahydrothioxanthene]-1'-yl]-9-phenyl-4a,9a-dihydrocarbazole?
The canonical SMILES for 2-[6-(1,2-dihydropyridin-6-yl)spiro[3,4,4a,8a,9a,10a-hexahydrothioxanthene-9,9'-4a,6,7,9a-tetrahydrothioxanthene]-1'-yl]-9-phenyl-4a,9a-dihydrocarbazole is C1=CCNC(C2=CC3SC4CCC=CC4C4(C5=CCCC=C5SC5C=CC=C(C6=CC7C(C=C6)c6ccccc6N7c6ccccc6)C54)C3C=C2)=C1.
What is the InChIKey of 2-[6-(1,2-dihydropyridin-6-yl)spiro[3,4,4a,8a,9a,10a-hexahydrothioxanthene-9,9'-4a,6,7,9a-tetrahydrothioxanthene]-1'-yl]-9-phenyl-4a,9a-dihydrocarbazole?
The InChIKey is AYCQOUAFDFPXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H44N2S2/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/h1-4,6-7,10-21,23-27,29-30,36,38-39,42,44-47,49H,5,8-9,22,28H2.
What are the key properties of 2-[6-(1,2-dihydropyridin-6-yl)spiro[3,4,4a,8a,9a,10a-hexahydrothioxanthene-9,9'-4a,6,7,9a-tetrahydrothioxanthene]-1'-yl]-9-phenyl-4a,9a-dihydrocarbazole?
2-[6-(1,2-dihydropyridin-6-yl)spiro[3,4,4a,8a,9a,10a-hexahydrothioxanthene-9,9'-4a,6,7,9a-tetrahydrothioxanthene]-1'-yl]-9-phenyl-4a,9a-dihydrocarbazole has a molecular weight of 713.03 g/mol, XLogP of 11.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1,2-dihydropyridin-6-yl)spiro[3,4,4a,8a,9a,10a-hexahydrothioxanthene-9,9'-4a,6,7,9a-tetrahydrothioxanthene]-1'-yl]-9-phenyl-4a,9a-dihydrocarbazole is sourced from PubChem (CID 134527397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).