3'-[3-[3-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]spiro[adamantane-2,9'-thioxanthene] 10',10'-dioxide

C47H38N2O2S — CID 166018008

IUPAC3'-[3-[3-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]spiro[adamantane-2,9'-thioxanthene] 10',10'-dioxide
SMILESO=S1(=O)c2ccccc2C2(c3ccc(-c4cccc(-c5cccc(-c6nc7ccccc7n6-c6ccccc6)c5)c4)cc31)C1CC3CC(C1)CC2C3
InChIInChI=1S/C47H38N2O2S/c50-52(51)44-19-7-4-16-40(44)47(37-23-30-22-31(25-37)26-38(47)24-30)41-21-20-35(29-45(41)52)33-11-8-10-32(27-33)34-12-9-13-36(28-34)46-48-42-17-5-6-18-43(42)49(46)39-14-2-1-3-15-39/h1-21,27-31,37-38H,22-26H2
InChIKeyLZHJEMSBNQRALA-UHFFFAOYSA-N
MW694.90 g/mol
LogP10.91
Rot. Bonds4

About 3'-[3-[3-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]spiro[adamantane-2,9'-thioxanthene] 10',10'-dioxide

3'-[3-[3-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]spiro[adamantane-2,9'-thioxanthene] 10',10'-dioxide (PubChem CID 166018008) has the molecular formula C47H38N2O2S and a molecular weight of 694.90 g/mol. Its IUPAC name is 3'-[3-[3-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]spiro[adamantane-2,9'-thioxanthene] 10',10'-dioxide.

Molecular Properties

Compound Name3'-[3-[3-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]spiro[adamantane-2,9'-thioxanthene] 10',10'-dioxide
PubChem CID166018008
Molecular FormulaC47H38N2O2S
Molecular Weight694.90 g/mol
Exact Mass694.27
IUPAC Name3'-[3-[3-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]spiro[adamantane-2,9'-thioxanthene] 10',10'-dioxide
SMILESO=S1(=O)c2ccccc2C2(c3ccc(-c4cccc(-c5cccc(-c6nc7ccccc7n6-c6ccccc6)c5)c4)cc31)C1CC3CC(C1)CC2C3
InChIInChI=1S/C47H38N2O2S/c50-52(51)44-19-7-4-16-40(44)47(37-23-30-22-31(25-37)26-38(47)24-30)41-21-20-35(29-45(41)52)33-11-8-10-32(27-33)34-12-9-13-36(28-34)46-48-42-17-5-6-18-43(42)49(46)39-14-2-1-3-15-39/h1-21,27-31,37-38H,22-26H2
InChIKeyLZHJEMSBNQRALA-UHFFFAOYSA-N
XLogP10.91
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.90
LogP ≤ 510.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3'-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-thioxanthene] 10',10'-dioxide
CID 166018110
3'-[4-(5-phenyl-1,3,4-thiadiazol-2-yl)naphthalen-1-yl]spiro[adamantane-2,9'-thioxanthene] 10',10'-dioxide
CID 166018142
1-phenyl-2-[3-[7-[3-(1-phenylbenzimidazol-2-yl)phenyl]-9,10-dihydrophenanthren-2-yl]phenyl]benzimidazole
CID 90075826
15-methyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide
CID 122486289
2-(2'-dibenzothiophen-3-ylspiro[adamantane-2,9'-fluorene]-4'-yl)-1-phenylbenzimidazole
CID 168803830
11'-[4-(2-phenylbenzimidazol-1-yl)phenyl]spiro[fluoreno[4,3-b][1]benzothiole-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene] 12,12-dioxide
CID 134573475
1-phenyl-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzimidazole
CID 18629889
2-(5,5,6,6,7,7,8,8-octafluoronaphthalen-2-yl)-1-phenylbenzimidazole
CID 165383810
1-phenyl-2-[4-[3-[4-[4-(4,5,6-trimethylpyrimidin-2-yl)phenyl]phenyl]phenyl]phenyl]benzimidazole
CID 147177465
9-[4-[4-phenyl-6-[4-(3-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole
CID 166018010
2-[3-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]phenyl]-1-phenylbenzimidazole
CID 166509976
2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1-(3-phenylphenyl)benzimidazole
CID 155173937

Frequently Asked Questions

What is the IUPAC name of 3'-[3-[3-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]spiro[adamantane-2,9'-thioxanthene] 10',10'-dioxide?
The IUPAC name of 3'-[3-[3-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]spiro[adamantane-2,9'-thioxanthene] 10',10'-dioxide (CID 166018008) is 3'-[3-[3-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]spiro[adamantane-2,9'-thioxanthene] 10',10'-dioxide.
What is the SMILES notation for 3'-[3-[3-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]spiro[adamantane-2,9'-thioxanthene] 10',10'-dioxide?
The canonical SMILES for 3'-[3-[3-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]spiro[adamantane-2,9'-thioxanthene] 10',10'-dioxide is O=S1(=O)c2ccccc2C2(c3ccc(-c4cccc(-c5cccc(-c6nc7ccccc7n6-c6ccccc6)c5)c4)cc31)C1CC3CC(C1)CC2C3.
What is the InChIKey of 3'-[3-[3-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]spiro[adamantane-2,9'-thioxanthene] 10',10'-dioxide?
The InChIKey is LZHJEMSBNQRALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H38N2O2S/c50-52(51)44-19-7-4-16-40(44)47(37-23-30-22-31(25-37)26-38(47)24-30)41-21-20-35(29-45(41)52)33-11-8-10-32(27-33)34-12-9-13-36(28-34)46-48-42-17-5-6-18-43(42)49(46)39-14-2-1-3-15-39/h1-21,27-31,37-38H,22-26H2.
What are the key properties of 3'-[3-[3-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]spiro[adamantane-2,9'-thioxanthene] 10',10'-dioxide?
3'-[3-[3-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]spiro[adamantane-2,9'-thioxanthene] 10',10'-dioxide has a molecular weight of 694.90 g/mol, XLogP of 10.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-[3-[3-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]spiro[adamantane-2,9'-thioxanthene] 10',10'-dioxide is sourced from PubChem (CID 166018008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).