1',7'-diphenyl-9,9'-spirobi[thioxanthene];1',8'-diphenyl-9,9'-spirobi[thioxanthene]

C74H48S4 — CID 159876269

IUPAC1',7'-diphenyl-9,9'-spirobi[thioxanthene];1',8'-diphenyl-9,9'-spirobi[thioxanthene]
SMILESc1ccc(-c2ccc3c(c2)C2(c4ccccc4Sc4ccccc42)c2c(cccc2-c2ccccc2)S3)cc1.c1ccc(-c2cccc3c2C2(c4ccccc4Sc4ccccc42)c2c(cccc2-c2ccccc2)S3)cc1
InChIInChI=1S/2C37H24S2/c1-3-13-25(14-4-1)27-17-11-23-33-35(27)37(29-19-7-9-21-31(29)38-32-22-10-8-20-30(32)37)36-28(18-12-24-34(36)39-33)26-15-5-2-6-16-26;1-3-12-25(13-4-1)27-22-23-34-31(24-27)37(29-17-7-9-19-32(29)38-33-20-10-8-18-30(33)37)36-28(16-11-21-35(36)39-34)26-14-5-2-6-15-26/h2*1-24H
InChIKeyNSYDPAMLWPJMOB-UHFFFAOYSA-N
MW1065.47 g/mol
LogP20.67
Rot. Bonds4

About 1',7'-diphenyl-9,9'-spirobi[thioxanthene];1',8'-diphenyl-9,9'-spirobi[thioxanthene]

1',7'-diphenyl-9,9'-spirobi[thioxanthene];1',8'-diphenyl-9,9'-spirobi[thioxanthene] (PubChem CID 159876269) has the molecular formula C74H48S4 and a molecular weight of 1065.47 g/mol. Its IUPAC name is 1',7'-diphenyl-9,9'-spirobi[thioxanthene];1',8'-diphenyl-9,9'-spirobi[thioxanthene].

Molecular Properties

Compound Name1',7'-diphenyl-9,9'-spirobi[thioxanthene];1',8'-diphenyl-9,9'-spirobi[thioxanthene]
PubChem CID159876269
Molecular FormulaC74H48S4
Molecular Weight1065.47 g/mol
Exact Mass1064.26
IUPAC Name1',7'-diphenyl-9,9'-spirobi[thioxanthene];1',8'-diphenyl-9,9'-spirobi[thioxanthene]
SMILESc1ccc(-c2ccc3c(c2)C2(c4ccccc4Sc4ccccc42)c2c(cccc2-c2ccccc2)S3)cc1.c1ccc(-c2cccc3c2C2(c4ccccc4Sc4ccccc42)c2c(cccc2-c2ccccc2)S3)cc1
InChIInChI=1S/2C37H24S2/c1-3-13-25(14-4-1)27-17-11-23-33-35(27)37(29-19-7-9-21-31(29)38-32-22-10-8-20-30(32)37)36-28(18-12-24-34(36)39-33)26-15-5-2-6-16-26;1-3-12-25(13-4-1)27-22-23-34-31(24-27)37(29-17-7-9-19-32(29)38-33-20-10-8-18-30(33)37)36-28(16-11-21-35(36)39-34)26-14-5-2-6-15-26/h2*1-24H
InChIKeyNSYDPAMLWPJMOB-UHFFFAOYSA-N
XLogP20.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001065.47
LogP ≤ 520.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,1'-diphenyl-9,9'-spirobi[thioxanthene];1',2-diphenyl-9,9'-spirobi[thioxanthene];1',3-diphenyl-9,9'-spirobi[thioxanthene];1,4'-diphenyl-9,9'-spirobi[thioxanthene];2,2'-diphenyl-9,9'-spirobi[thioxanthene];bis(2',3-diphenyl-9,9'-spirobi[thioxanthene]);3,3'-diphenyl-9,9'-spirobi[thioxanthene]
CID 160734035
1',5'-diphenyl-9,9'-spirobi[thioxanthene];1,6-diphenyl-9,9'-spirobi[thioxanthene];2',5'-diphenyl-9,9'-spirobi[thioxanthene];2,6-diphenyl-9,9'-spirobi[thioxanthene];2',7'-diphenyl-9,9'-spirobi[thioxanthene];3,5-diphenyl-9,9'-spirobi[thioxanthene];3,6-diphenyl-9,9'-spirobi[thioxanthene];4',5'-diphenyl-9,9'-spirobi[thioxanthene]
CID 162076830
2,6-diphenyl-9,9'-spirobi[thioxanthene]
CID 118698152
2'-[3-[3,5-bis(3-phenylphenyl)phenyl]phenyl]-9,9-dimethylspiro[anthracene-10,9'-thioxanthene]
CID 166995957
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-(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
2,4-diphenyl-6-[3-(3-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)phenyl]pyrimidine
CID 166738191
4,6-bis(4-phenylphenyl)-2-[6'-[3-[4-(6-phenyl-2-spiro[fluorene-9,9'-thioxanthene]-2'-ylpyrimidin-4-yl)phenyl]phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]pyrimidine
CID 166737876
2-phenyl-4-(4-pyridin-4-ylphenyl)-6-(4-spiro[fluorene-9,9'-thioxanthene]-1-ylphenyl)-1,3,5-triazine
CID 139306538
4',5'-diphenyl-9,9'-spirobi[thioxanthene]
CID 118698141
2-phenyl-4-(3-phenylphenyl)-6-spiro[fluorene-9,9'-thioxanthene]-2-yl-1,3,5-triazine
CID 155767852
2-phenyl-4-(4-phenylnaphthalen-1-yl)-6-(3-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)pyrimidine
CID 166737946

Frequently Asked Questions

What is the IUPAC name of 1',7'-diphenyl-9,9'-spirobi[thioxanthene];1',8'-diphenyl-9,9'-spirobi[thioxanthene]?
The IUPAC name of 1',7'-diphenyl-9,9'-spirobi[thioxanthene];1',8'-diphenyl-9,9'-spirobi[thioxanthene] (CID 159876269) is 1',7'-diphenyl-9,9'-spirobi[thioxanthene];1',8'-diphenyl-9,9'-spirobi[thioxanthene].
What is the SMILES notation for 1',7'-diphenyl-9,9'-spirobi[thioxanthene];1',8'-diphenyl-9,9'-spirobi[thioxanthene]?
The canonical SMILES for 1',7'-diphenyl-9,9'-spirobi[thioxanthene];1',8'-diphenyl-9,9'-spirobi[thioxanthene] is c1ccc(-c2ccc3c(c2)C2(c4ccccc4Sc4ccccc42)c2c(cccc2-c2ccccc2)S3)cc1.c1ccc(-c2cccc3c2C2(c4ccccc4Sc4ccccc42)c2c(cccc2-c2ccccc2)S3)cc1.
What is the InChIKey of 1',7'-diphenyl-9,9'-spirobi[thioxanthene];1',8'-diphenyl-9,9'-spirobi[thioxanthene]?
The InChIKey is NSYDPAMLWPJMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C37H24S2/c1-3-13-25(14-4-1)27-17-11-23-33-35(27)37(29-19-7-9-21-31(29)38-32-22-10-8-20-30(32)37)36-28(18-12-24-34(36)39-33)26-15-5-2-6-16-26;1-3-12-25(13-4-1)27-22-23-34-31(24-27)37(29-17-7-9-19-32(29)38-33-20-10-8-18-30(33)37)36-28(16-11-21-35(36)39-34)26-14-5-2-6-15-26/h2*1-24H.
What are the key properties of 1',7'-diphenyl-9,9'-spirobi[thioxanthene];1',8'-diphenyl-9,9'-spirobi[thioxanthene]?
1',7'-diphenyl-9,9'-spirobi[thioxanthene];1',8'-diphenyl-9,9'-spirobi[thioxanthene] has a molecular weight of 1065.47 g/mol, XLogP of 20.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1',7'-diphenyl-9,9'-spirobi[thioxanthene];1',8'-diphenyl-9,9'-spirobi[thioxanthene] is sourced from PubChem (CID 159876269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).