3-phenyl-5-(4-phenylphenyl)-1-spiro[indeno[1,2-e][1]benzofuran-6,9'-thioxanthene]-8-ylpyrazin-1-ium

C49H31N2OS+ — CID 176597266

IUPAC3-phenyl-5-(4-phenylphenyl)-1-spiro[indeno[1,2-e][1]benzofuran-6,9'-thioxanthene]-8-ylpyrazin-1-ium
SMILESc1ccc(-c2ccc(-c3c[n+](-c4ccc5c(c4)C4(c6ccccc6Sc6ccccc64)c4ccc6occc6c4-5)cc(-c4ccccc4)n3)cc2)cc1
InChIInChI=1S/C49H31N2OS/c1-3-11-32(12-4-1)33-19-21-35(22-20-33)44-31-51(30-43(50-44)34-13-5-2-6-14-34)36-23-24-37-42(29-36)49(41-25-26-45-38(48(37)41)27-28-52-45)39-15-7-9-17-46(39)53-47-18-10-8-16-40(47)49/h1-31H/q+1
InChIKeyUCXJPVAIDUDIEM-UHFFFAOYSA-N
MW695.87 g/mol
LogP11.93
Rot. Bonds4

About 3-phenyl-5-(4-phenylphenyl)-1-spiro[indeno[1,2-e][1]benzofuran-6,9'-thioxanthene]-8-ylpyrazin-1-ium

3-phenyl-5-(4-phenylphenyl)-1-spiro[indeno[1,2-e][1]benzofuran-6,9'-thioxanthene]-8-ylpyrazin-1-ium (PubChem CID 176597266) has the molecular formula C49H31N2OS+ and a molecular weight of 695.87 g/mol. Its IUPAC name is 3-phenyl-5-(4-phenylphenyl)-1-spiro[indeno[1,2-e][1]benzofuran-6,9'-thioxanthene]-8-ylpyrazin-1-ium.

Molecular Properties

Compound Name3-phenyl-5-(4-phenylphenyl)-1-spiro[indeno[1,2-e][1]benzofuran-6,9'-thioxanthene]-8-ylpyrazin-1-ium
PubChem CID176597266
Molecular FormulaC49H31N2OS+
Molecular Weight695.87 g/mol
Exact Mass695.22
IUPAC Name3-phenyl-5-(4-phenylphenyl)-1-spiro[indeno[1,2-e][1]benzofuran-6,9'-thioxanthene]-8-ylpyrazin-1-ium
SMILESc1ccc(-c2ccc(-c3c[n+](-c4ccc5c(c4)C4(c6ccccc6Sc6ccccc64)c4ccc6occc6c4-5)cc(-c4ccccc4)n3)cc2)cc1
InChIInChI=1S/C49H31N2OS/c1-3-11-32(12-4-1)33-19-21-35(22-20-33)44-31-51(30-43(50-44)34-13-5-2-6-14-34)36-23-24-37-42(29-36)49(41-25-26-45-38(48(37)41)27-28-52-45)39-15-7-9-17-46(39)53-47-18-10-8-16-40(47)49/h1-31H/q+1
InChIKeyUCXJPVAIDUDIEM-UHFFFAOYSA-N
XLogP11.93
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.87
LogP ≤ 511.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2,4-diphenyl-6-spiro[indeno[1,2-e][1]benzofuran-6,9'-thioxanthene]-2'-yl-1,3,5-triazine
CID 167340476
2-[10-(4-phenylphenyl)anthracen-9-yl]spiro[fluorene-9,9'-thioxanthene]
CID 167178487
N-phenyl-N-(4-phenylphenyl)spiro[benzo[g]fluorene-7,9'-thioxanthene]-9-amine
CID 164730880
2-phenyl-4-(4-phenylphenyl)-6-spiro[fluorene-9,9'-thioxanthene]-2-yl-1,3,5-triazine
CID 139307428
2,4-diphenyl-6-spiro[9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-thioxanthene]-2'-yl-1,3,5-triazine
CID 147749545
2-[4-(9,9-diphenylthioxanthen-3-yl)phenyl]-4,6-diphenylpyridine
CID 146398139
N-(4-phenylphenyl)-N-spiro[benzo[g]fluorene-7,9'-thioxanthene]-9-yldibenzofuran-3-amine
CID 156563659
2,4-diphenyl-6-[3-(3-spiro[9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-thioxanthene]-2'-ylphenyl)phenyl]pyrimidine
CID 147415682
2-phenyl-4-(3-phenylphenyl)-6-spiro[fluorene-9,9'-thioxanthene]-2-yl-1,3,5-triazine
CID 155767852
2,6-diphenyl-9,9'-spirobi[thioxanthene]
CID 118698152
2-[3-(9,9-diphenylthioxanthen-3-yl)phenyl]-4,6-diphenylpyridine
CID 146398143
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

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-5-(4-phenylphenyl)-1-spiro[indeno[1,2-e][1]benzofuran-6,9'-thioxanthene]-8-ylpyrazin-1-ium?
The IUPAC name of 3-phenyl-5-(4-phenylphenyl)-1-spiro[indeno[1,2-e][1]benzofuran-6,9'-thioxanthene]-8-ylpyrazin-1-ium (CID 176597266) is 3-phenyl-5-(4-phenylphenyl)-1-spiro[indeno[1,2-e][1]benzofuran-6,9'-thioxanthene]-8-ylpyrazin-1-ium.
What is the SMILES notation for 3-phenyl-5-(4-phenylphenyl)-1-spiro[indeno[1,2-e][1]benzofuran-6,9'-thioxanthene]-8-ylpyrazin-1-ium?
The canonical SMILES for 3-phenyl-5-(4-phenylphenyl)-1-spiro[indeno[1,2-e][1]benzofuran-6,9'-thioxanthene]-8-ylpyrazin-1-ium is c1ccc(-c2ccc(-c3c[n+](-c4ccc5c(c4)C4(c6ccccc6Sc6ccccc64)c4ccc6occc6c4-5)cc(-c4ccccc4)n3)cc2)cc1.
What is the InChIKey of 3-phenyl-5-(4-phenylphenyl)-1-spiro[indeno[1,2-e][1]benzofuran-6,9'-thioxanthene]-8-ylpyrazin-1-ium?
The InChIKey is UCXJPVAIDUDIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N2OS/c1-3-11-32(12-4-1)33-19-21-35(22-20-33)44-31-51(30-43(50-44)34-13-5-2-6-14-34)36-23-24-37-42(29-36)49(41-25-26-45-38(48(37)41)27-28-52-45)39-15-7-9-17-46(39)53-47-18-10-8-16-40(47)49/h1-31H/q+1.
What are the key properties of 3-phenyl-5-(4-phenylphenyl)-1-spiro[indeno[1,2-e][1]benzofuran-6,9'-thioxanthene]-8-ylpyrazin-1-ium?
3-phenyl-5-(4-phenylphenyl)-1-spiro[indeno[1,2-e][1]benzofuran-6,9'-thioxanthene]-8-ylpyrazin-1-ium has a molecular weight of 695.87 g/mol, XLogP of 11.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-5-(4-phenylphenyl)-1-spiro[indeno[1,2-e][1]benzofuran-6,9'-thioxanthene]-8-ylpyrazin-1-ium is sourced from PubChem (CID 176597266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).