9-phenyl-1-(8-phenyl-9,9'-spirobi[thioxanthene]-3-yl)carbazole

C49H31NS2 — CID 118698347

IUPAC9-phenyl-1-(8-phenyl-9,9'-spirobi[thioxanthene]-3-yl)carbazole
SMILESc1ccc(-c2cccc3c2C2(c4ccccc4Sc4ccccc42)c2ccc(-c4cccc5c6ccccc6n(-c6ccccc6)c45)cc2S3)cc1
InChIInChI=1S/C49H31NS2/c1-3-15-32(16-4-1)35-20-14-28-45-47(35)49(39-23-8-11-26-43(39)51-44-27-12-9-24-40(44)49)41-30-29-33(31-46(41)52-45)36-21-13-22-38-37-19-7-10-25-42(37)50(48(36)38)34-17-5-2-6-18-34/h1-31H
InChIKeyWFZNEZMZVLRWMT-UHFFFAOYSA-N
MW697.93 g/mol
LogP13.43
Rot. Bonds3

About 9-phenyl-1-(8-phenyl-9,9'-spirobi[thioxanthene]-3-yl)carbazole

9-phenyl-1-(8-phenyl-9,9'-spirobi[thioxanthene]-3-yl)carbazole (PubChem CID 118698347) has the molecular formula C49H31NS2 and a molecular weight of 697.93 g/mol. Its IUPAC name is 9-phenyl-1-(8-phenyl-9,9'-spirobi[thioxanthene]-3-yl)carbazole.

Molecular Properties

Compound Name9-phenyl-1-(8-phenyl-9,9'-spirobi[thioxanthene]-3-yl)carbazole
PubChem CID118698347
Molecular FormulaC49H31NS2
Molecular Weight697.93 g/mol
Exact Mass697.19
IUPAC Name9-phenyl-1-(8-phenyl-9,9'-spirobi[thioxanthene]-3-yl)carbazole
SMILESc1ccc(-c2cccc3c2C2(c4ccccc4Sc4ccccc42)c2ccc(-c4cccc5c6ccccc6n(-c6ccccc6)c45)cc2S3)cc1
InChIInChI=1S/C49H31NS2/c1-3-15-32(16-4-1)35-20-14-28-45-47(35)49(39-23-8-11-26-43(39)51-44-27-12-9-24-40(44)49)41-30-29-33(31-46(41)52-45)36-21-13-22-38-37-19-7-10-25-42(37)50(48(36)38)34-17-5-2-6-18-34/h1-31H
InChIKeyWFZNEZMZVLRWMT-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-1-(6-phenyl-9,9'-spirobi[thioxanthene]-1-yl)carbazole
CID 118698352
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-3-(1-phenyl-9,9'-spirobi[thioxanthene]-4'-yl)carbazole
CID 118698293
1-(1',4'-diphenyl-9,9'-spirobi[thioxanthene]-1-yl)-9-phenylcarbazole
CID 118698639
9-phenyl-1-(3-pyridin-2-yl-9,9'-spirobi[thioxanthene]-1'-yl)carbazole;9-phenyl-1-(3-pyridin-2-yl-9,9'-spirobi[thioxanthene]-2'-yl)carbazole;9-phenyl-1-(3'-pyridin-2-yl-9,9'-spirobi[thioxanthene]-3-yl)carbazole;9-phenyl-1-(3-pyridin-2-yl-9,9'-spirobi[thioxanthene]-4'-yl)carbazole;9-phenyl-1-(6-pyridin-2-yl-9,9'-spirobi[thioxanthene]-3-yl)carbazole;9-phenyl-1-(6-pyridin-2-yl-9,9'-spirobi[thioxanthene]-4-yl)carbazole;9-phenyl-2-(3-pyridin-2-yl-9,9'-spirobi[thioxanthene]-1'-yl)carbazole;9-phenyl-2-(3-pyridin-2-yl-9,9'-spirobi[thioxanthene]-2'-yl)carbazole
CID 159692773
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
9-phenyl-1-(7'-phenyl-9,9'-spirobi[thioxanthene]-4'-yl)carbazole
CID 118698641
9-phenyl-4-(5-phenyl-9,9'-spirobi[thioxanthene]-3-yl)carbazole
CID 118698376
9-phenyl-2-(6-phenyl-9,9'-spirobi[thioxanthene]-3-yl)carbazole
CID 118698345
9-phenyl-3-(5'-phenyl-9,9'-spirobi[thioxanthene]-4'-yl)carbazole
CID 118698364
9-phenyl-2-(6-phenyl-9,9'-spirobi[thioxanthene]-2-yl)carbazole
CID 118698357
9-phenyl-2-(2'-phenyl-9,9'-spirobi[thioxanthene]-3-yl)carbazole
CID 118698311

Frequently Asked Questions

What is the IUPAC name of 9-phenyl-1-(8-phenyl-9,9'-spirobi[thioxanthene]-3-yl)carbazole?
The IUPAC name of 9-phenyl-1-(8-phenyl-9,9'-spirobi[thioxanthene]-3-yl)carbazole (CID 118698347) is 9-phenyl-1-(8-phenyl-9,9'-spirobi[thioxanthene]-3-yl)carbazole.
What is the SMILES notation for 9-phenyl-1-(8-phenyl-9,9'-spirobi[thioxanthene]-3-yl)carbazole?
The canonical SMILES for 9-phenyl-1-(8-phenyl-9,9'-spirobi[thioxanthene]-3-yl)carbazole is c1ccc(-c2cccc3c2C2(c4ccccc4Sc4ccccc42)c2ccc(-c4cccc5c6ccccc6n(-c6ccccc6)c45)cc2S3)cc1.
What is the InChIKey of 9-phenyl-1-(8-phenyl-9,9'-spirobi[thioxanthene]-3-yl)carbazole?
The InChIKey is WFZNEZMZVLRWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31NS2/c1-3-15-32(16-4-1)35-20-14-28-45-47(35)49(39-23-8-11-26-43(39)51-44-27-12-9-24-40(44)49)41-30-29-33(31-46(41)52-45)36-21-13-22-38-37-19-7-10-25-42(37)50(48(36)38)34-17-5-2-6-18-34/h1-31H.
What are the key properties of 9-phenyl-1-(8-phenyl-9,9'-spirobi[thioxanthene]-3-yl)carbazole?
9-phenyl-1-(8-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-1-(8-phenyl-9,9'-spirobi[thioxanthene]-3-yl)carbazole is sourced from PubChem (CID 118698347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).