9-cyclohexa-1,5-dien-1-yl-1-(6-phenyl-9,9'-spirobi[thioxanthene]-2-yl)carbazole

C49H33NS2 — CID 118861029

IUPAC9-cyclohexa-1,5-dien-1-yl-1-(6-phenyl-9,9'-spirobi[thioxanthene]-2-yl)carbazole
SMILESC1=CC(n2c3ccccc3c3cccc(-c4ccc5c(c4)C4(c6ccccc6Sc6ccccc64)c4ccc(-c6ccccc6)cc4S5)c32)=CCC1
InChIInChI=1S/C49H33NS2/c1-3-14-32(15-4-1)33-26-28-41-47(31-33)52-46-29-27-34(30-42(46)49(41)39-21-8-11-24-44(39)51-45-25-12-9-22-40(45)49)36-19-13-20-38-37-18-7-10-23-43(37)50(48(36)38)35-16-5-2-6-17-35/h1,3-5,7-31H,2,6H2
InChIKeyQQXZYJNBQUILTE-UHFFFAOYSA-N
MW699.94 g/mol
LogP13.63
Rot. Bonds3

About 9-cyclohexa-1,5-dien-1-yl-1-(6-phenyl-9,9'-spirobi[thioxanthene]-2-yl)carbazole

9-cyclohexa-1,5-dien-1-yl-1-(6-phenyl-9,9'-spirobi[thioxanthene]-2-yl)carbazole (PubChem CID 118861029) has the molecular formula C49H33NS2 and a molecular weight of 699.94 g/mol. Its IUPAC name is 9-cyclohexa-1,5-dien-1-yl-1-(6-phenyl-9,9'-spirobi[thioxanthene]-2-yl)carbazole.

Molecular Properties

Compound Name9-cyclohexa-1,5-dien-1-yl-1-(6-phenyl-9,9'-spirobi[thioxanthene]-2-yl)carbazole
PubChem CID118861029
Molecular FormulaC49H33NS2
Molecular Weight699.94 g/mol
Exact Mass699.21
IUPAC Name9-cyclohexa-1,5-dien-1-yl-1-(6-phenyl-9,9'-spirobi[thioxanthene]-2-yl)carbazole
SMILESC1=CC(n2c3ccccc3c3cccc(-c4ccc5c(c4)C4(c6ccccc6Sc6ccccc64)c4ccc(-c6ccccc6)cc4S5)c32)=CCC1
InChIInChI=1S/C49H33NS2/c1-3-14-32(15-4-1)33-26-28-41-47(31-33)52-46-29-27-34(30-42(46)49(41)39-21-8-11-24-44(39)51-45-25-12-9-22-40(45)49)36-19-13-20-38-37-18-7-10-23-43(37)50(48(36)38)35-16-5-2-6-17-35/h1,3-5,7-31H,2,6H2
InChIKeyQQXZYJNBQUILTE-UHFFFAOYSA-N
XLogP13.63
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.94
LogP ≤ 513.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 9-cyclohexa-1,5-dien-1-yl-1-(6-phenyl-9,9'-spirobi[thioxanthene]-2-yl)carbazole with MolForge

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

Launch Full Analysis

Related Compounds

9-phenyl-1-(5-phenyl-9,9'-spirobi[thioxanthene]-3-yl)carbazole;9-phenyl-1-(6-phenyl-9,9'-spirobi[thioxanthene]-3-yl)carbazole;9-phenyl-1-(7-phenyl-9,9'-spirobi[thioxanthene]-3-yl)carbazole;9-phenyl-1-(8-phenyl-9,9'-spirobi[thioxanthene]-3-yl)carbazole
CID 161398327
9-phenyl-1-(7'-phenyl-9,9'-spirobi[thioxanthene]-4'-yl)carbazole
CID 118698641
2'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]
CID 135139965
9-phenyl-1-(6-phenyl-9,9'-spirobi[thioxanthene]-1-yl)carbazole
CID 118698352
9-phenyl-1-(8-phenyl-9,9'-spirobi[thioxanthene]-3-yl)carbazole
CID 118698347
9-phenyl-3-(3-phenyl-9,9'-spirobi[thioxanthene]-2'-yl)carbazole
CID 118698300
9-phenyl-3-(2'-phenyl-9,9'-spirobi[thioxanthene]-3-yl)carbazole
CID 118698297
9-phenyl-2-(2'-phenyl-9,9'-spirobi[thioxanthene]-3-yl)carbazole
CID 118698311
9-phenyl-2-(6-phenyl-9,9'-spirobi[thioxanthene]-2-yl)carbazole
CID 118698357
9-[4-[3-(2-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-2'-ylpyrimidin-4-yl)phenyl]phenyl]carbazole
CID 146326783
2,6-diphenyl-9,9'-spirobi[thioxanthene]
CID 118698152
9-[4-[4-(4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-2'-yl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazole
CID 166737994

Frequently Asked Questions

What is the IUPAC name of 9-cyclohexa-1,5-dien-1-yl-1-(6-phenyl-9,9'-spirobi[thioxanthene]-2-yl)carbazole?
The IUPAC name of 9-cyclohexa-1,5-dien-1-yl-1-(6-phenyl-9,9'-spirobi[thioxanthene]-2-yl)carbazole (CID 118861029) is 9-cyclohexa-1,5-dien-1-yl-1-(6-phenyl-9,9'-spirobi[thioxanthene]-2-yl)carbazole.
What is the SMILES notation for 9-cyclohexa-1,5-dien-1-yl-1-(6-phenyl-9,9'-spirobi[thioxanthene]-2-yl)carbazole?
The canonical SMILES for 9-cyclohexa-1,5-dien-1-yl-1-(6-phenyl-9,9'-spirobi[thioxanthene]-2-yl)carbazole is C1=CC(n2c3ccccc3c3cccc(-c4ccc5c(c4)C4(c6ccccc6Sc6ccccc64)c4ccc(-c6ccccc6)cc4S5)c32)=CCC1.
What is the InChIKey of 9-cyclohexa-1,5-dien-1-yl-1-(6-phenyl-9,9'-spirobi[thioxanthene]-2-yl)carbazole?
The InChIKey is QQXZYJNBQUILTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H33NS2/c1-3-14-32(15-4-1)33-26-28-41-47(31-33)52-46-29-27-34(30-42(46)49(41)39-21-8-11-24-44(39)51-45-25-12-9-22-40(45)49)36-19-13-20-38-37-18-7-10-23-43(37)50(48(36)38)35-16-5-2-6-17-35/h1,3-5,7-31H,2,6H2.
What are the key properties of 9-cyclohexa-1,5-dien-1-yl-1-(6-phenyl-9,9'-spirobi[thioxanthene]-2-yl)carbazole?
9-cyclohexa-1,5-dien-1-yl-1-(6-phenyl-9,9'-spirobi[thioxanthene]-2-yl)carbazole has a molecular weight of 699.94 g/mol, XLogP of 13.63, 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-1-(6-phenyl-9,9'-spirobi[thioxanthene]-2-yl)carbazole is sourced from PubChem (CID 118861029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).