2,4-diphenyl-6-spiro[indeno[1,2-f][1]benzothiole-9,9'-thioxanthene]-4-ylpyrimidine

C43H26N2S2 — CID 149231362

IUPAC2,4-diphenyl-6-spiro[indeno[1,2-f][1]benzothiole-9,9'-thioxanthene]-4-ylpyrimidine
SMILESc1ccc(-c2cc(-c3c4c(cc5sccc35)C3(c5ccccc5Sc5ccccc53)c3ccccc3-4)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C43H26N2S2/c1-3-13-27(14-4-1)35-26-36(45-42(44-35)28-15-5-2-6-16-28)41-30-23-24-46-39(30)25-34-40(41)29-17-7-8-18-31(29)43(34)32-19-9-11-21-37(32)47-38-22-12-10-20-33(38)43/h1-26H
InChIKeyXKJAFWBFGURVPD-UHFFFAOYSA-N
MW634.83 g/mol
LogP11.52
Rot. Bonds3

About 2,4-diphenyl-6-spiro[indeno[1,2-f][1]benzothiole-9,9'-thioxanthene]-4-ylpyrimidine

2,4-diphenyl-6-spiro[indeno[1,2-f][1]benzothiole-9,9'-thioxanthene]-4-ylpyrimidine (PubChem CID 149231362) has the molecular formula C43H26N2S2 and a molecular weight of 634.83 g/mol. Its IUPAC name is 2,4-diphenyl-6-spiro[indeno[1,2-f][1]benzothiole-9,9'-thioxanthene]-4-ylpyrimidine.

Molecular Properties

Compound Name2,4-diphenyl-6-spiro[indeno[1,2-f][1]benzothiole-9,9'-thioxanthene]-4-ylpyrimidine
PubChem CID149231362
Molecular FormulaC43H26N2S2
Molecular Weight634.83 g/mol
Exact Mass634.15
IUPAC Name2,4-diphenyl-6-spiro[indeno[1,2-f][1]benzothiole-9,9'-thioxanthene]-4-ylpyrimidine
SMILESc1ccc(-c2cc(-c3c4c(cc5sccc35)C3(c5ccccc5Sc5ccccc53)c3ccccc3-4)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C43H26N2S2/c1-3-13-27(14-4-1)35-26-36(45-42(44-35)28-15-5-2-6-16-28)41-30-23-24-46-39(30)25-34-40(41)29-17-7-8-18-31(29)43(34)32-19-9-11-21-37(32)47-38-22-12-10-20-33(38)43/h1-26H
InChIKeyXKJAFWBFGURVPD-UHFFFAOYSA-N
XLogP11.52
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.83
LogP ≤ 511.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,4-diphenyl-6-(4-spiro[indeno[1,2-f][1]benzothiole-9,9'-thioxanthene]-2'-ylphenyl)pyrimidine
CID 149347956
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
4,6-diphenyl-2-spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene-14,9'-thioxanthene]-7-ylpyrimidine
CID 147407420
17-(2,6-diphenylpyrimidin-4-yl)-21-phenylspiro[20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene-9,9'-thioxanthene]
CID 146615942
2,4-diphenyl-6-[2-(2-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)phenyl]pyrimidine
CID 167178251
2-phenyl-4-(4-phenylphenyl)-6-spiro[fluorene-9,9'-thioxanthene]-2-yl-1,3,5-triazine
CID 139307428
2,4-diphenyl-6-spiro[fluoreno[3,2-b][1]benzothiole-11,9'-thioxanthene]-4-ylpyrimidine
CID 167340559
2,4-diphenyl-6-spiro[fluoreno[3,2-b][1]benzothiole-11,9'-thioxanthene]-2'-ylpyrimidine
CID 167340631
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-phenylnaphthalen-1-yl)-6-(3-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)pyrimidine
CID 166737946
4-[6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-3-yl]benzonitrile
CID 146362836

Frequently Asked Questions

What is the IUPAC name of 2,4-diphenyl-6-spiro[indeno[1,2-f][1]benzothiole-9,9'-thioxanthene]-4-ylpyrimidine?
The IUPAC name of 2,4-diphenyl-6-spiro[indeno[1,2-f][1]benzothiole-9,9'-thioxanthene]-4-ylpyrimidine (CID 149231362) is 2,4-diphenyl-6-spiro[indeno[1,2-f][1]benzothiole-9,9'-thioxanthene]-4-ylpyrimidine.
What is the SMILES notation for 2,4-diphenyl-6-spiro[indeno[1,2-f][1]benzothiole-9,9'-thioxanthene]-4-ylpyrimidine?
The canonical SMILES for 2,4-diphenyl-6-spiro[indeno[1,2-f][1]benzothiole-9,9'-thioxanthene]-4-ylpyrimidine is c1ccc(-c2cc(-c3c4c(cc5sccc35)C3(c5ccccc5Sc5ccccc53)c3ccccc3-4)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 2,4-diphenyl-6-spiro[indeno[1,2-f][1]benzothiole-9,9'-thioxanthene]-4-ylpyrimidine?
The InChIKey is XKJAFWBFGURVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H26N2S2/c1-3-13-27(14-4-1)35-26-36(45-42(44-35)28-15-5-2-6-16-28)41-30-23-24-46-39(30)25-34-40(41)29-17-7-8-18-31(29)43(34)32-19-9-11-21-37(32)47-38-22-12-10-20-33(38)43/h1-26H.
What are the key properties of 2,4-diphenyl-6-spiro[indeno[1,2-f][1]benzothiole-9,9'-thioxanthene]-4-ylpyrimidine?
2,4-diphenyl-6-spiro[indeno[1,2-f][1]benzothiole-9,9'-thioxanthene]-4-ylpyrimidine has a molecular weight of 634.83 g/mol, XLogP of 11.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diphenyl-6-spiro[indeno[1,2-f][1]benzothiole-9,9'-thioxanthene]-4-ylpyrimidine is sourced from PubChem (CID 149231362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).