2,4-diphenyl-6-(4-spiro[indeno[1,2-f][1]benzothiole-9,9'-thioxanthene]-2'-ylphenyl)pyrimidine

C49H30N2S2 — CID 149347956

IUPAC2,4-diphenyl-6-(4-spiro[indeno[1,2-f][1]benzothiole-9,9'-thioxanthene]-2'-ylphenyl)pyrimidine
SMILESc1ccc(-c2cc(-c3ccc(-c4ccc5c(c4)C4(c6ccccc6S5)c5ccccc5-c5cc6ccsc6cc54)cc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C49H30N2S2/c1-3-11-32(12-4-1)43-30-44(51-48(50-43)34-13-5-2-6-14-34)33-21-19-31(20-22-33)35-23-24-46-42(28-35)49(40-17-9-10-18-45(40)53-46)39-16-8-7-15-37(39)38-27-36-25-26-52-47(36)29-41(38)49/h1-30H
InChIKeyYFLCGIZQVNHGTL-UHFFFAOYSA-N
MW710.93 g/mol
LogP13.19
Rot. Bonds4

About 2,4-diphenyl-6-(4-spiro[indeno[1,2-f][1]benzothiole-9,9'-thioxanthene]-2'-ylphenyl)pyrimidine

2,4-diphenyl-6-(4-spiro[indeno[1,2-f][1]benzothiole-9,9'-thioxanthene]-2'-ylphenyl)pyrimidine (PubChem CID 149347956) has the molecular formula C49H30N2S2 and a molecular weight of 710.93 g/mol. Its IUPAC name is 2,4-diphenyl-6-(4-spiro[indeno[1,2-f][1]benzothiole-9,9'-thioxanthene]-2'-ylphenyl)pyrimidine.

Molecular Properties

Compound Name2,4-diphenyl-6-(4-spiro[indeno[1,2-f][1]benzothiole-9,9'-thioxanthene]-2'-ylphenyl)pyrimidine
PubChem CID149347956
Molecular FormulaC49H30N2S2
Molecular Weight710.93 g/mol
Exact Mass710.19
IUPAC Name2,4-diphenyl-6-(4-spiro[indeno[1,2-f][1]benzothiole-9,9'-thioxanthene]-2'-ylphenyl)pyrimidine
SMILESc1ccc(-c2cc(-c3ccc(-c4ccc5c(c4)C4(c6ccccc6S5)c5ccccc5-c5cc6ccsc6cc54)cc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C49H30N2S2/c1-3-11-32(12-4-1)43-30-44(51-48(50-43)34-13-5-2-6-14-34)33-21-19-31(20-22-33)35-23-24-46-42(28-35)49(40-17-9-10-18-45(40)53-46)39-16-8-7-15-37(39)38-27-36-25-26-52-47(36)29-41(38)49/h1-30H
InChIKeyYFLCGIZQVNHGTL-UHFFFAOYSA-N
XLogP13.19
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.93
LogP ≤ 513.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,4-diphenyl-6-[3-(3-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)phenyl]pyrimidine
CID 166738191
2-phenyl-4-(4-phenylphenyl)-6-(2-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)pyrimidine
CID 166737907
4-[2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]benzonitrile
CID 139476222
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
2,4-diphenyl-6-(4-spiro[indeno[1,2-f][1]benzothiole-9,9'-xanthene]-2'-ylphenyl)-1,3,5-triazine
CID 167340637
2-phenyl-4-(4-phenylphenyl)-6-spiro[fluorene-9,9'-thioxanthene]-2-yl-1,3,5-triazine
CID 139307428
2,4-diphenyl-6-spiro[indeno[1,2-f][1]benzothiole-9,9'-thioxanthene]-4-ylpyrimidine
CID 149231362
2,4-diphenyl-6-spiro[fluoreno[3,2-b][1]benzothiole-11,9'-thioxanthene]-2'-ylpyrimidine
CID 167340631
2-phenyl-4-(3-phenylphenyl)-6-spiro[fluorene-9,9'-thioxanthene]-2-yl-1,3,5-triazine
CID 155767852
2,4-diphenyl-6-(4-spiro[benzo[b]thioxanthene-12,9'-fluorene]-3-ylphenyl)pyrimidine
CID 155054832
4-[4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]phenyl]benzonitrile
CID 139476204
4-phenyl-6-(4-phenylphenyl)-2-spiro[benzo[b]thioxanthene-12,9'-fluorene]-2-ylpyrimidine
CID 155054889

Frequently Asked Questions

What is the IUPAC name of 2,4-diphenyl-6-(4-spiro[indeno[1,2-f][1]benzothiole-9,9'-thioxanthene]-2'-ylphenyl)pyrimidine?
The IUPAC name of 2,4-diphenyl-6-(4-spiro[indeno[1,2-f][1]benzothiole-9,9'-thioxanthene]-2'-ylphenyl)pyrimidine (CID 149347956) is 2,4-diphenyl-6-(4-spiro[indeno[1,2-f][1]benzothiole-9,9'-thioxanthene]-2'-ylphenyl)pyrimidine.
What is the SMILES notation for 2,4-diphenyl-6-(4-spiro[indeno[1,2-f][1]benzothiole-9,9'-thioxanthene]-2'-ylphenyl)pyrimidine?
The canonical SMILES for 2,4-diphenyl-6-(4-spiro[indeno[1,2-f][1]benzothiole-9,9'-thioxanthene]-2'-ylphenyl)pyrimidine is c1ccc(-c2cc(-c3ccc(-c4ccc5c(c4)C4(c6ccccc6S5)c5ccccc5-c5cc6ccsc6cc54)cc3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 2,4-diphenyl-6-(4-spiro[indeno[1,2-f][1]benzothiole-9,9'-thioxanthene]-2'-ylphenyl)pyrimidine?
The InChIKey is YFLCGIZQVNHGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H30N2S2/c1-3-11-32(12-4-1)43-30-44(51-48(50-43)34-13-5-2-6-14-34)33-21-19-31(20-22-33)35-23-24-46-42(28-35)49(40-17-9-10-18-45(40)53-46)39-16-8-7-15-37(39)38-27-36-25-26-52-47(36)29-41(38)49/h1-30H.
What are the key properties of 2,4-diphenyl-6-(4-spiro[indeno[1,2-f][1]benzothiole-9,9'-thioxanthene]-2'-ylphenyl)pyrimidine?
2,4-diphenyl-6-(4-spiro[indeno[1,2-f][1]benzothiole-9,9'-thioxanthene]-2'-ylphenyl)pyrimidine has a molecular weight of 710.93 g/mol, XLogP of 13.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diphenyl-6-(4-spiro[indeno[1,2-f][1]benzothiole-9,9'-thioxanthene]-2'-ylphenyl)pyrimidine is sourced from PubChem (CID 149347956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).