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

C48H42N2S2 — CID 139539602

IUPAC2-[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
SMILESC1=CCNC(C2=CC3Sc4ccccc4C4(C5=CC=CCC5SC5=C4C(C4=CC6C(C=C4)c4ccccc4N6c4ccccc4)CCC5)C3C=C2)=C1
InChIInChI=1S/C48H42N2S2/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/h1-11,13-15,17-20,22,24-27,29-30,34,36,39,42-43,46,49H,12,16,21,23,28H2
InChIKeyIHDVYQVIZZHAPT-UHFFFAOYSA-N
MW711.01 g/mol
LogP11.41
Rot. Bonds3

About 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

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 (PubChem CID 139539602) has the molecular formula C48H42N2S2 and a molecular weight of 711.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID139539602
Molecular FormulaC48H42N2S2
Molecular Weight711.01 g/mol
Exact Mass710.28
IUPAC Name2-[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
SMILESC1=CCNC(C2=CC3Sc4ccccc4C4(C5=CC=CCC5SC5=C4C(C4=CC6C(C=C4)c4ccccc4N6c4ccccc4)CCC5)C3C=C2)=C1
InChIInChI=1S/C48H42N2S2/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/h1-11,13-15,17-20,22,24-27,29-30,34,36,39,42-43,46,49H,12,16,21,23,28H2
InChIKeyIHDVYQVIZZHAPT-UHFFFAOYSA-N
XLogP11.41
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.01
LogP ≤ 511.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
2-[3-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[xanthene]-4'-yl]-9-phenyl-4a,9a-dihydrocarbazole
CID 118861107
2-(9-cyclohexa-2,4-dien-1-yl-1,2,4a,9a-tetrahydrocarbazol-2-yl)-9-phenyl-4a,9a-dihydrocarbazole
CID 134390780
11-phenyl-10,10a-dihydro-5aH-cyclohepta[b][1,4]benzothiazine
CID 139472248
9-cyclohexa-1,3-dien-1-yl-3-[3-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)cyclohexen-1-yl]carbazole
CID 138625874
3-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)-6-propan-2-yl-9H-carbazole
CID 118369096
10-phenyl-4a,10a-dihydrophenothiazine
CID 148719639
12-phenyl-11,11b-dihydro-4bH-indolo[2,3-a]carbazole
CID 134257161
CID 11027632
CID 11027632
9-(3-phenylphenyl)-3-[9-(3-phenylphenyl)-4a,9a-dihydrocarbazol-2-yl]carbazole
CID 168748236
3-[9-(4-phenylphenyl)-4a,9a-dihydrocarbazol-3-yl]-9H-carbazole
CID 118369059
N-[4-[4-(N-[9-(4-methylcyclohexa-1,5-dien-1-yl)-4a,9a-dihydrocarbazol-2-yl]anilino)cyclohexen-1-yl]cyclohex-3-en-1-yl]-N-(2-methylcyclohexyl)-9-phenyl-4,4a-dihydrocarbazol-2-amine
CID 174345225

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1=CCNC(C2=CC3Sc4ccccc4C4(C5=CC=CCC5SC5=C4C(C4=CC6C(C=C4)c4ccccc4N6c4ccccc4)CCC5)C3C=C2)=C1.
What is the InChIKey of 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?
The InChIKey is IHDVYQVIZZHAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H42N2S2/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/h1-11,13-15,17-20,22,24-27,29-30,34,36,39,42-43,46,49H,12,16,21,23,28H2.
What are the key properties of 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?
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 has a molecular weight of 711.01 g/mol, XLogP of 11.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139539602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).