4-phenyl-6-(4-phenylphenyl)-2-spiro[benzo[b]thioxanthene-12,9'-fluorene]-2-ylpyrimidine

C51H32N2S — CID 155054889

IUPAC4-phenyl-6-(4-phenylphenyl)-2-spiro[benzo[b]thioxanthene-12,9'-fluorene]-2-ylpyrimidine
SMILESc1ccc(-c2ccc(-c3cc(-c4ccccc4)nc(-c4ccc5c(c4)C4(c6cc7ccccc7cc6S5)c5ccccc5-c5ccccc54)n3)cc2)cc1
InChIInChI=1S/C51H32N2S/c1-3-13-33(14-4-1)34-23-25-36(26-24-34)47-32-46(35-15-5-2-6-16-35)52-50(53-47)39-27-28-48-44(30-39)51(45-29-37-17-7-8-18-38(37)31-49(45)54-48)42-21-11-9-19-40(42)41-20-10-12-22-43(41)51/h1-32H
InChIKeyYFASRKSIZFLSDK-UHFFFAOYSA-N
MW704.90 g/mol
LogP13.13
Rot. Bonds4

About 4-phenyl-6-(4-phenylphenyl)-2-spiro[benzo[b]thioxanthene-12,9'-fluorene]-2-ylpyrimidine

4-phenyl-6-(4-phenylphenyl)-2-spiro[benzo[b]thioxanthene-12,9'-fluorene]-2-ylpyrimidine (PubChem CID 155054889) has the molecular formula C51H32N2S and a molecular weight of 704.90 g/mol. Its IUPAC name is 4-phenyl-6-(4-phenylphenyl)-2-spiro[benzo[b]thioxanthene-12,9'-fluorene]-2-ylpyrimidine.

Molecular Properties

Compound Name4-phenyl-6-(4-phenylphenyl)-2-spiro[benzo[b]thioxanthene-12,9'-fluorene]-2-ylpyrimidine
PubChem CID155054889
Molecular FormulaC51H32N2S
Molecular Weight704.90 g/mol
Exact Mass704.23
IUPAC Name4-phenyl-6-(4-phenylphenyl)-2-spiro[benzo[b]thioxanthene-12,9'-fluorene]-2-ylpyrimidine
SMILESc1ccc(-c2ccc(-c3cc(-c4ccccc4)nc(-c4ccc5c(c4)C4(c6cc7ccccc7cc6S5)c5ccccc5-c5ccccc54)n3)cc2)cc1
InChIInChI=1S/C51H32N2S/c1-3-13-33(14-4-1)34-23-25-36(26-24-34)47-32-46(35-15-5-2-6-16-35)52-50(53-47)39-27-28-48-44(30-39)51(45-29-37-17-7-8-18-38(37)31-49(45)54-48)42-21-11-9-19-40(42)41-20-10-12-22-43(41)51/h1-32H
InChIKeyYFASRKSIZFLSDK-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

2,4-diphenyl-6-(4-spiro[benzo[b]thioxanthene-12,9'-fluorene]-3-ylphenyl)pyrimidine
CID 155054832
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-phenylphenyl)-6-(2-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)pyrimidine
CID 166737907
2,4-diphenyl-6-[3-(3-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)phenyl]pyrimidine
CID 166738191
2-(4-naphthalen-2-ylphenyl)-4-phenyl-6-spiro[benzo[b]thioxanthene-12,9'-fluorene]-3-yl-1,3,5-triazine
CID 155054905
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
6-[7'-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]naphthalene-2-carbonitrile
CID 146362829
2-[7'-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]benzonitrile
CID 146362606
2,4-diphenyl-6-[3-(3-spiro[benzo[b]thioxanthene-12,9'-fluorene]-4-ylphenyl)phenyl]pyrimidine
CID 155054885
2-naphthalen-2-yl-4-phenyl-6-(3-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)-1,3,5-triazine
CID 146327029
2-phenyl-4-(4-phenylphenyl)-6-spiro[fluorene-9,9'-thioxanthene]-2-yl-1,3,5-triazine
CID 139307428
4-[7'-(2,6-dipyridin-3-yl-4-pyridinyl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]-2,6-diphenylpyrimidine
CID 146549555

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-6-(4-phenylphenyl)-2-spiro[benzo[b]thioxanthene-12,9'-fluorene]-2-ylpyrimidine?
The IUPAC name of 4-phenyl-6-(4-phenylphenyl)-2-spiro[benzo[b]thioxanthene-12,9'-fluorene]-2-ylpyrimidine (CID 155054889) is 4-phenyl-6-(4-phenylphenyl)-2-spiro[benzo[b]thioxanthene-12,9'-fluorene]-2-ylpyrimidine.
What is the SMILES notation for 4-phenyl-6-(4-phenylphenyl)-2-spiro[benzo[b]thioxanthene-12,9'-fluorene]-2-ylpyrimidine?
The canonical SMILES for 4-phenyl-6-(4-phenylphenyl)-2-spiro[benzo[b]thioxanthene-12,9'-fluorene]-2-ylpyrimidine is c1ccc(-c2ccc(-c3cc(-c4ccccc4)nc(-c4ccc5c(c4)C4(c6cc7ccccc7cc6S5)c5ccccc5-c5ccccc54)n3)cc2)cc1.
What is the InChIKey of 4-phenyl-6-(4-phenylphenyl)-2-spiro[benzo[b]thioxanthene-12,9'-fluorene]-2-ylpyrimidine?
The InChIKey is YFASRKSIZFLSDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H32N2S/c1-3-13-33(14-4-1)34-23-25-36(26-24-34)47-32-46(35-15-5-2-6-16-35)52-50(53-47)39-27-28-48-44(30-39)51(45-29-37-17-7-8-18-38(37)31-49(45)54-48)42-21-11-9-19-40(42)41-20-10-12-22-43(41)51/h1-32H.
What are the key properties of 4-phenyl-6-(4-phenylphenyl)-2-spiro[benzo[b]thioxanthene-12,9'-fluorene]-2-ylpyrimidine?
4-phenyl-6-(4-phenylphenyl)-2-spiro[benzo[b]thioxanthene-12,9'-fluorene]-2-ylpyrimidine 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 4-phenyl-6-(4-phenylphenyl)-2-spiro[benzo[b]thioxanthene-12,9'-fluorene]-2-ylpyrimidine is sourced from PubChem (CID 155054889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).