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

C51H32N2S — CID 155054832

IUPAC2,4-diphenyl-6-(4-spiro[benzo[b]thioxanthene-12,9'-fluorene]-3-ylphenyl)pyrimidine
SMILESc1ccc(-c2cc(-c3ccc(-c4ccc5c(c4)Sc4cc6ccccc6cc4C54c5ccccc5-c5ccccc54)cc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C51H32N2S/c1-3-13-34(14-4-1)46-32-47(53-50(52-46)36-15-5-2-6-16-36)35-25-23-33(24-26-35)39-27-28-44-48(31-39)54-49-30-38-18-8-7-17-37(38)29-45(49)51(44)42-21-11-9-19-40(42)41-20-10-12-22-43(41)51/h1-32H
InChIKeyVKMVUOAOCOBJGP-UHFFFAOYSA-N
MW704.90 g/mol
LogP13.13
Rot. Bonds4

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

2,4-diphenyl-6-(4-spiro[benzo[b]thioxanthene-12,9'-fluorene]-3-ylphenyl)pyrimidine (PubChem CID 155054832) has the molecular formula C51H32N2S and a molecular weight of 704.90 g/mol. Its IUPAC name is 2,4-diphenyl-6-(4-spiro[benzo[b]thioxanthene-12,9'-fluorene]-3-ylphenyl)pyrimidine.

Molecular Properties

Compound Name2,4-diphenyl-6-(4-spiro[benzo[b]thioxanthene-12,9'-fluorene]-3-ylphenyl)pyrimidine
PubChem CID155054832
Molecular FormulaC51H32N2S
Molecular Weight704.90 g/mol
Exact Mass704.23
IUPAC Name2,4-diphenyl-6-(4-spiro[benzo[b]thioxanthene-12,9'-fluorene]-3-ylphenyl)pyrimidine
SMILESc1ccc(-c2cc(-c3ccc(-c4ccc5c(c4)Sc4cc6ccccc6cc4C54c5ccccc5-c5ccccc54)cc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C51H32N2S/c1-3-13-34(14-4-1)46-32-47(53-50(52-46)36-15-5-2-6-16-36)35-25-23-33(24-26-35)39-27-28-44-48(31-39)54-49-30-38-18-8-7-17-37(38)29-45(49)51(44)42-21-11-9-19-40(42)41-20-10-12-22-43(41)51/h1-32H
InChIKeyVKMVUOAOCOBJGP-UHFFFAOYSA-N
XLogP13.13
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.90
LogP ≤ 513.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-phenyl-6-(4-phenylphenyl)-2-spiro[benzo[b]thioxanthene-12,9'-fluorene]-2-ylpyrimidine
CID 155054889
2-(4-naphthalen-2-ylphenyl)-4-phenyl-6-spiro[benzo[b]thioxanthene-12,9'-fluorene]-3-yl-1,3,5-triazine
CID 155054905
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
6'-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-3'-carbonitrile
CID 153452261
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
2,4-diphenyl-6-[3-(3-spiro[benzo[b]thioxanthene-12,9'-fluorene]-4-ylphenyl)phenyl]pyrimidine
CID 155054885
2-phenyl-4-(4-phenylphenyl)-6-(3-spiro[fluorene-9,9'-thioxanthene]-3'-ylphenyl)-1,3,5-triazine
CID 166738043
4-naphthalen-1-yl-6-phenyl-2-[6'-[6-(6-phenyl-2-spiro[fluorene-9,9'-thioxanthene]-2'-ylpyrimidin-4-yl)naphthalen-2-yl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]pyrimidine
CID 166737875
2-naphthalen-2-yl-4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-3'-yl-1,3,5-triazine
CID 166737951
CID 146184527
CID 146184527
4-phenyl-6-(4-phenylphenyl)-2-[4-[3-(9,9'-spirobi[fluorene]-3-yl)phenyl]phenyl]pyrimidine
CID 167344509

Frequently Asked Questions

What is the IUPAC name of 2,4-diphenyl-6-(4-spiro[benzo[b]thioxanthene-12,9'-fluorene]-3-ylphenyl)pyrimidine?
The IUPAC name of 2,4-diphenyl-6-(4-spiro[benzo[b]thioxanthene-12,9'-fluorene]-3-ylphenyl)pyrimidine (CID 155054832) is 2,4-diphenyl-6-(4-spiro[benzo[b]thioxanthene-12,9'-fluorene]-3-ylphenyl)pyrimidine.
What is the SMILES notation for 2,4-diphenyl-6-(4-spiro[benzo[b]thioxanthene-12,9'-fluorene]-3-ylphenyl)pyrimidine?
The canonical SMILES for 2,4-diphenyl-6-(4-spiro[benzo[b]thioxanthene-12,9'-fluorene]-3-ylphenyl)pyrimidine is c1ccc(-c2cc(-c3ccc(-c4ccc5c(c4)Sc4cc6ccccc6cc4C54c5ccccc5-c5ccccc54)cc3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 2,4-diphenyl-6-(4-spiro[benzo[b]thioxanthene-12,9'-fluorene]-3-ylphenyl)pyrimidine?
The InChIKey is VKMVUOAOCOBJGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H32N2S/c1-3-13-34(14-4-1)46-32-47(53-50(52-46)36-15-5-2-6-16-36)35-25-23-33(24-26-35)39-27-28-44-48(31-39)54-49-30-38-18-8-7-17-37(38)29-45(49)51(44)42-21-11-9-19-40(42)41-20-10-12-22-43(41)51/h1-32H.
What are the key properties of 2,4-diphenyl-6-(4-spiro[benzo[b]thioxanthene-12,9'-fluorene]-3-ylphenyl)pyrimidine?
2,4-diphenyl-6-(4-spiro[benzo[b]thioxanthene-12,9'-fluorene]-3-ylphenyl)pyrimidine has a molecular weight of 704.90 g/mol, XLogP of 13.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diphenyl-6-(4-spiro[benzo[b]thioxanthene-12,9'-fluorene]-3-ylphenyl)pyrimidine is sourced from PubChem (CID 155054832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).