2,4-diphenyl-6-[3-(3-spiro[benzo[b]thioxanthene-12,9'-fluorene]-4-ylphenyl)phenyl]pyrimidine

C57H36N2S — CID 155054885

IUPAC2,4-diphenyl-6-[3-(3-spiro[benzo[b]thioxanthene-12,9'-fluorene]-4-ylphenyl)phenyl]pyrimidine
SMILESc1ccc(-c2cc(-c3cccc(-c4cccc(-c5cccc6c5Sc5cc7ccccc7cc5C65c6ccccc6-c6ccccc65)c4)c3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C57H36N2S/c1-3-16-37(17-4-1)52-36-53(59-56(58-52)38-18-5-2-6-19-38)44-25-14-23-40(33-44)39-22-13-24-43(32-39)45-28-15-31-50-55(45)60-54-35-42-21-8-7-20-41(42)34-51(54)57(50)48-29-11-9-26-46(48)47-27-10-12-30-49(47)57/h1-36H
InChIKeyVWGULPLFVXYLIW-UHFFFAOYSA-N
MW781.00 g/mol
LogP14.79
Rot. Bonds5

About 2,4-diphenyl-6-[3-(3-spiro[benzo[b]thioxanthene-12,9'-fluorene]-4-ylphenyl)phenyl]pyrimidine

2,4-diphenyl-6-[3-(3-spiro[benzo[b]thioxanthene-12,9'-fluorene]-4-ylphenyl)phenyl]pyrimidine (PubChem CID 155054885) has the molecular formula C57H36N2S and a molecular weight of 781.00 g/mol. Its IUPAC name is 2,4-diphenyl-6-[3-(3-spiro[benzo[b]thioxanthene-12,9'-fluorene]-4-ylphenyl)phenyl]pyrimidine.

Molecular Properties

Compound Name2,4-diphenyl-6-[3-(3-spiro[benzo[b]thioxanthene-12,9'-fluorene]-4-ylphenyl)phenyl]pyrimidine
PubChem CID155054885
Molecular FormulaC57H36N2S
Molecular Weight781.00 g/mol
Exact Mass780.26
IUPAC Name2,4-diphenyl-6-[3-(3-spiro[benzo[b]thioxanthene-12,9'-fluorene]-4-ylphenyl)phenyl]pyrimidine
SMILESc1ccc(-c2cc(-c3cccc(-c4cccc(-c5cccc6c5Sc5cc7ccccc7cc5C65c6ccccc6-c6ccccc65)c4)c3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C57H36N2S/c1-3-16-37(17-4-1)52-36-53(59-56(58-52)38-18-5-2-6-19-38)44-25-14-23-40(33-44)39-22-13-24-43(32-39)45-28-15-31-50-55(45)60-54-35-42-21-8-7-20-41(42)34-51(54)57(50)48-29-11-9-26-46(48)47-27-10-12-30-49(47)57/h1-36H
InChIKeyVWGULPLFVXYLIW-UHFFFAOYSA-N
XLogP14.79
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.00
LogP ≤ 514.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-phenyl-6-(3-phenylphenyl)-2-(3-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)pyrimidine
CID 167178243
2-phenyl-4-(2-phenylphenyl)-6-[3-(3-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)phenyl]pyrimidine
CID 167177866
CID 146184561
CID 146184561
2,4-diphenyl-6-(4-spiro[benzo[b]thioxanthene-12,9'-fluorene]-3-ylphenyl)pyrimidine
CID 155054832
2,4-diphenyl-6-[3-(3-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)phenyl]pyrimidine
CID 166738191
4-phenyl-6-(4-phenylphenyl)-2-spiro[benzo[b]thioxanthene-12,9'-fluorene]-2-ylpyrimidine
CID 155054889
2,4-diphenyl-6-[2-(2-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)phenyl]pyrimidine
CID 167178251
2,4-diphenyl-6-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]pyrimidine
CID 121450582
2,4-diphenyl-6-[3-(4-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)phenyl]-1,3,5-triazine
CID 146326981
2,4-diphenyl-6-(3-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-2-ylphenyl)pyrimidine
CID 155123113
6'-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-3'-carbonitrile
CID 153452261
6'-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine]
CID 162694359

Frequently Asked Questions

What is the IUPAC name of 2,4-diphenyl-6-[3-(3-spiro[benzo[b]thioxanthene-12,9'-fluorene]-4-ylphenyl)phenyl]pyrimidine?
The IUPAC name of 2,4-diphenyl-6-[3-(3-spiro[benzo[b]thioxanthene-12,9'-fluorene]-4-ylphenyl)phenyl]pyrimidine (CID 155054885) is 2,4-diphenyl-6-[3-(3-spiro[benzo[b]thioxanthene-12,9'-fluorene]-4-ylphenyl)phenyl]pyrimidine.
What is the SMILES notation for 2,4-diphenyl-6-[3-(3-spiro[benzo[b]thioxanthene-12,9'-fluorene]-4-ylphenyl)phenyl]pyrimidine?
The canonical SMILES for 2,4-diphenyl-6-[3-(3-spiro[benzo[b]thioxanthene-12,9'-fluorene]-4-ylphenyl)phenyl]pyrimidine is c1ccc(-c2cc(-c3cccc(-c4cccc(-c5cccc6c5Sc5cc7ccccc7cc5C65c6ccccc6-c6ccccc65)c4)c3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 2,4-diphenyl-6-[3-(3-spiro[benzo[b]thioxanthene-12,9'-fluorene]-4-ylphenyl)phenyl]pyrimidine?
The InChIKey is VWGULPLFVXYLIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H36N2S/c1-3-16-37(17-4-1)52-36-53(59-56(58-52)38-18-5-2-6-19-38)44-25-14-23-40(33-44)39-22-13-24-43(32-39)45-28-15-31-50-55(45)60-54-35-42-21-8-7-20-41(42)34-51(54)57(50)48-29-11-9-26-46(48)47-27-10-12-30-49(47)57/h1-36H.
What are the key properties of 2,4-diphenyl-6-[3-(3-spiro[benzo[b]thioxanthene-12,9'-fluorene]-4-ylphenyl)phenyl]pyrimidine?
2,4-diphenyl-6-[3-(3-spiro[benzo[b]thioxanthene-12,9'-fluorene]-4-ylphenyl)phenyl]pyrimidine has a molecular weight of 781.00 g/mol, XLogP of 14.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diphenyl-6-[3-(3-spiro[benzo[b]thioxanthene-12,9'-fluorene]-4-ylphenyl)phenyl]pyrimidine is sourced from PubChem (CID 155054885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).