2-(3-dibenzothiophen-4-ylphenyl)-4-(4-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-2-yl-1,3,5-triazine

C58H35N3OS — CID 166024897

IUPAC2-(3-dibenzothiophen-4-ylphenyl)-4-(4-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-2-yl-1,3,5-triazine
SMILESc1ccc(-c2ccc(-c3nc(-c4cccc(-c5cccc6c5sc5ccccc56)c4)nc(-c4ccc5c(c4)C4(c6ccccc6Oc6ccccc64)c4ccccc4-5)n3)cc2)cc1
InChIInChI=1S/C58H35N3OS/c1-2-14-36(15-3-1)37-28-30-38(31-29-37)55-59-56(40-17-12-16-39(34-40)42-20-13-21-46-45-19-5-11-27-53(45)63-54(42)46)61-57(60-55)41-32-33-44-43-18-4-6-22-47(43)58(50(44)35-41)48-23-7-9-25-51(48)62-52-26-10-8-24-49(52)58/h1-35H
InChIKeyVMAWVSCCZAERHJ-UHFFFAOYSA-N
MW822.01 g/mol
LogP15.04
Rot. Bonds5

About 2-(3-dibenzothiophen-4-ylphenyl)-4-(4-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-2-yl-1,3,5-triazine

2-(3-dibenzothiophen-4-ylphenyl)-4-(4-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-2-yl-1,3,5-triazine (PubChem CID 166024897) has the molecular formula C58H35N3OS and a molecular weight of 822.01 g/mol. Its IUPAC name is 2-(3-dibenzothiophen-4-ylphenyl)-4-(4-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-2-yl-1,3,5-triazine.

Molecular Properties

Compound Name2-(3-dibenzothiophen-4-ylphenyl)-4-(4-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-2-yl-1,3,5-triazine
PubChem CID166024897
Molecular FormulaC58H35N3OS
Molecular Weight822.01 g/mol
Exact Mass821.25
IUPAC Name2-(3-dibenzothiophen-4-ylphenyl)-4-(4-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-2-yl-1,3,5-triazine
SMILESc1ccc(-c2ccc(-c3nc(-c4cccc(-c5cccc6c5sc5ccccc56)c4)nc(-c4ccc5c(c4)C4(c6ccccc6Oc6ccccc64)c4ccccc4-5)n3)cc2)cc1
InChIInChI=1S/C58H35N3OS/c1-2-14-36(15-3-1)37-28-30-38(31-29-37)55-59-56(40-17-12-16-39(34-40)42-20-13-21-46-45-19-5-11-27-53(45)63-54(42)46)61-57(60-55)41-32-33-44-43-18-4-6-22-47(43)58(50(44)35-41)48-23-7-9-25-51(48)62-52-26-10-8-24-49(52)58/h1-35H
InChIKeyVMAWVSCCZAERHJ-UHFFFAOYSA-N
XLogP15.04
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.01
LogP ≤ 515.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-dibenzothiophen-4-ylphenyl)-4-(4-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-2-yl-1,3,5-triazine;2-(3-dibenzothiophen-4-ylphenyl)-4-(4-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-4-yl-1,3,5-triazine
CID 167685716
2-(3-dibenzothiophen-4-ylphenyl)-4-(2-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-2-yl-1,3,5-triazine;2-(3-dibenzothiophen-4-ylphenyl)-4-(2-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-4-yl-1,3,5-triazine;2-(3-dibenzothiophen-4-ylphenyl)-4-phenyl-6-spiro[fluorene-9,9'-xanthene]-4-yl-1,3,5-triazine
CID 167700860
2-(3-dibenzothiophen-4-ylphenyl)-4-phenyl-6-spiro[fluorene-9,9'-xanthene]-4-yl-1,3,5-triazine
CID 166024927
2,4-diphenyl-6-(3-spiro[fluoreno[3,2-b][1]benzothiole-11,9'-xanthene]-4-ylphenyl)-1,3,5-triazine
CID 167340622
2-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-4-(9,9-diphenylfluoren-2-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 166024839
2-(4-phenylphenyl)-4-[3-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 170928738
2-(4-phenylphenyl)-4-spiro[fluorene-9,9'-xanthene]-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126539
16-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-21-phenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-xanthene]
CID 164737390
2-phenyl-4-(3-phenylphenyl)-6-spiro[tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene-14,9'-xanthene]-11-yl-1,3,5-triazine
CID 134571369
21-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene]
CID 164737353
2,4-diphenyl-6-spiro[fluoreno[2,3-b][1]benzothiole-7,9'-xanthene]-9-yl-1,3,5-triazine
CID 167340545
17-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-21-phenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-xanthene]
CID 164737257

Frequently Asked Questions

What is the IUPAC name of 2-(3-dibenzothiophen-4-ylphenyl)-4-(4-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-2-yl-1,3,5-triazine?
The IUPAC name of 2-(3-dibenzothiophen-4-ylphenyl)-4-(4-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-2-yl-1,3,5-triazine (CID 166024897) is 2-(3-dibenzothiophen-4-ylphenyl)-4-(4-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-2-yl-1,3,5-triazine.
What is the SMILES notation for 2-(3-dibenzothiophen-4-ylphenyl)-4-(4-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-2-yl-1,3,5-triazine?
The canonical SMILES for 2-(3-dibenzothiophen-4-ylphenyl)-4-(4-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-2-yl-1,3,5-triazine is c1ccc(-c2ccc(-c3nc(-c4cccc(-c5cccc6c5sc5ccccc56)c4)nc(-c4ccc5c(c4)C4(c6ccccc6Oc6ccccc64)c4ccccc4-5)n3)cc2)cc1.
What is the InChIKey of 2-(3-dibenzothiophen-4-ylphenyl)-4-(4-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-2-yl-1,3,5-triazine?
The InChIKey is VMAWVSCCZAERHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H35N3OS/c1-2-14-36(15-3-1)37-28-30-38(31-29-37)55-59-56(40-17-12-16-39(34-40)42-20-13-21-46-45-19-5-11-27-53(45)63-54(42)46)61-57(60-55)41-32-33-44-43-18-4-6-22-47(43)58(50(44)35-41)48-23-7-9-25-51(48)62-52-26-10-8-24-49(52)58/h1-35H.
What are the key properties of 2-(3-dibenzothiophen-4-ylphenyl)-4-(4-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-2-yl-1,3,5-triazine?
2-(3-dibenzothiophen-4-ylphenyl)-4-(4-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-2-yl-1,3,5-triazine has a molecular weight of 822.01 g/mol, XLogP of 15.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-dibenzothiophen-4-ylphenyl)-4-(4-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-2-yl-1,3,5-triazine is sourced from PubChem (CID 166024897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).