9-phenyl-3-(2'-phenyl-9,9'-spirobi[thioxanthene]-3-yl)carbazole

C49H31NS2 — CID 118698297

IUPAC9-phenyl-3-(2'-phenyl-9,9'-spirobi[thioxanthene]-3-yl)carbazole
SMILESc1ccc(-c2ccc3c(c2)C2(c4ccccc4Sc4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc42)c2ccccc2S3)cc1
InChIInChI=1S/C49H31NS2/c1-3-13-32(14-4-1)34-25-28-47-42(30-34)49(39-18-8-11-21-45(39)51-47)40-19-9-12-22-46(40)52-48-31-35(23-26-41(48)49)33-24-27-44-38(29-33)37-17-7-10-20-43(37)50(44)36-15-5-2-6-16-36/h1-31H
InChIKeyXJYUDJAWEYMDDS-UHFFFAOYSA-N
MW697.93 g/mol
LogP13.43
Rot. Bonds3

About 9-phenyl-3-(2'-phenyl-9,9'-spirobi[thioxanthene]-3-yl)carbazole

9-phenyl-3-(2'-phenyl-9,9'-spirobi[thioxanthene]-3-yl)carbazole (PubChem CID 118698297) has the molecular formula C49H31NS2 and a molecular weight of 697.93 g/mol. Its IUPAC name is 9-phenyl-3-(2'-phenyl-9,9'-spirobi[thioxanthene]-3-yl)carbazole.

Molecular Properties

Compound Name9-phenyl-3-(2'-phenyl-9,9'-spirobi[thioxanthene]-3-yl)carbazole
PubChem CID118698297
Molecular FormulaC49H31NS2
Molecular Weight697.93 g/mol
Exact Mass697.19
IUPAC Name9-phenyl-3-(2'-phenyl-9,9'-spirobi[thioxanthene]-3-yl)carbazole
SMILESc1ccc(-c2ccc3c(c2)C2(c4ccccc4Sc4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc42)c2ccccc2S3)cc1
InChIInChI=1S/C49H31NS2/c1-3-13-32(14-4-1)34-25-28-47-42(30-34)49(39-18-8-11-21-45(39)51-47)40-19-9-12-22-46(40)52-48-31-35(23-26-41(48)49)33-24-27-44-38(29-33)37-17-7-10-20-43(37)50(44)36-15-5-2-6-16-36/h1-31H
InChIKeyXJYUDJAWEYMDDS-UHFFFAOYSA-N
XLogP13.43
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.93
LogP ≤ 513.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

9-phenyl-3-(3-phenyl-9,9'-spirobi[thioxanthene]-2'-yl)carbazole
CID 118698300
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-phenyl-2-(6-phenyl-9,9'-spirobi[thioxanthene]-3-yl)carbazole
CID 118698345
9-phenyl-2-(4-phenyl-9,9'-spirobi[thioxanthene]-4'-yl)carbazole;9-phenyl-3-(1-phenyl-9,9'-spirobi[thioxanthene]-1'-yl)carbazole;9-phenyl-3-(2-phenyl-9,9'-spirobi[thioxanthene]-1'-yl)carbazole;9-phenyl-3-(3-phenyl-9,9'-spirobi[thioxanthene]-1'-yl)carbazole
CID 158222915
2,6-diphenyl-9,9'-spirobi[thioxanthene]
CID 118698152
9-phenyl-3-(5'-phenyl-9,9'-spirobi[thioxanthene]-4'-yl)carbazole
CID 118698364
6-[6'-[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-thioxanthene]-2'-yl]-9-phenylcarbazole-3-carbonitrile
CID 146655523
9-phenyl-1-(7'-phenyl-9,9'-spirobi[thioxanthene]-4'-yl)carbazole
CID 118698641
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-(6-phenyl-9,9'-spirobi[thioxanthene]-1-yl)carbazole
CID 118698352
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-phenyl-3-(2'-phenyl-9,9'-spirobi[thioxanthene]-3-yl)carbazole?
The IUPAC name of 9-phenyl-3-(2'-phenyl-9,9'-spirobi[thioxanthene]-3-yl)carbazole (CID 118698297) is 9-phenyl-3-(2'-phenyl-9,9'-spirobi[thioxanthene]-3-yl)carbazole.
What is the SMILES notation for 9-phenyl-3-(2'-phenyl-9,9'-spirobi[thioxanthene]-3-yl)carbazole?
The canonical SMILES for 9-phenyl-3-(2'-phenyl-9,9'-spirobi[thioxanthene]-3-yl)carbazole is c1ccc(-c2ccc3c(c2)C2(c4ccccc4Sc4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc42)c2ccccc2S3)cc1.
What is the InChIKey of 9-phenyl-3-(2'-phenyl-9,9'-spirobi[thioxanthene]-3-yl)carbazole?
The InChIKey is XJYUDJAWEYMDDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31NS2/c1-3-13-32(14-4-1)34-25-28-47-42(30-34)49(39-18-8-11-21-45(39)51-47)40-19-9-12-22-46(40)52-48-31-35(23-26-41(48)49)33-24-27-44-38(29-33)37-17-7-10-20-43(37)50(44)36-15-5-2-6-16-36/h1-31H.
What are the key properties of 9-phenyl-3-(2'-phenyl-9,9'-spirobi[thioxanthene]-3-yl)carbazole?
9-phenyl-3-(2'-phenyl-9,9'-spirobi[thioxanthene]-3-yl)carbazole has a molecular weight of 697.93 g/mol, XLogP of 13.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-phenyl-3-(2'-phenyl-9,9'-spirobi[thioxanthene]-3-yl)carbazole is sourced from PubChem (CID 118698297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).