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

C100H62N4S2 — CID 166737876

IUPAC4,6-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
SMILESc1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccc5c(c4)C4(c6ccc(-c7cccc(-c8ccc(-c9cc(-c%10ccccc%10)nc(-c%10ccc%11c(c%10)C%10(c%12ccccc%12S%11)c%11ccccc%11-c%11ccccc%11%10)n9)cc8)c7)cc6S5)c5ccccc5-c5ccccc54)n3)cc2)cc1
InChIInChI=1S/C100H62N4S2/c1-4-21-63(22-5-1)65-39-45-69(46-40-65)91-62-92(70-47-41-66(42-48-70)64-23-6-2-7-24-64)104-98(103-91)76-53-56-95-88(59-76)100(83-35-16-12-31-79(83)80-32-13-17-36-84(80)100)86-54-51-74(60-96(86)106-95)73-28-20-27-72(57-73)67-43-49-71(50-44-67)90-61-89(68-25-8-3-9-26-68)101-97(102-90)75-52-55-94-87(58-75)99(85-37-18-19-38-93(85)105-94)81-33-14-10-29-77(81)78-30-11-15-34-82(78)99/h1-62H
InChIKeyFFMDJYYCDNXILN-UHFFFAOYSA-N
MW1383.76 g/mol
LogP25.59
Rot. Bonds10

About 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

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 (PubChem CID 166737876) has the molecular formula C100H62N4S2 and a molecular weight of 1383.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4,6-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
PubChem CID166737876
Molecular FormulaC100H62N4S2
Molecular Weight1383.76 g/mol
Exact Mass1382.44
IUPAC Name4,6-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
SMILESc1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccc5c(c4)C4(c6ccc(-c7cccc(-c8ccc(-c9cc(-c%10ccccc%10)nc(-c%10ccc%11c(c%10)C%10(c%12ccccc%12S%11)c%11ccccc%11-c%11ccccc%11%10)n9)cc8)c7)cc6S5)c5ccccc5-c5ccccc54)n3)cc2)cc1
InChIInChI=1S/C100H62N4S2/c1-4-21-63(22-5-1)65-39-45-69(46-40-65)91-62-92(70-47-41-66(42-48-70)64-23-6-2-7-24-64)104-98(103-91)76-53-56-95-88(59-76)100(83-35-16-12-31-79(83)80-32-13-17-36-84(80)100)86-54-51-74(60-96(86)106-95)73-28-20-27-72(57-73)67-43-49-71(50-44-67)90-61-89(68-25-8-3-9-26-68)101-97(102-90)75-52-55-94-87(58-75)99(85-37-18-19-38-93(85)105-94)81-33-14-10-29-77(81)78-30-11-15-34-82(78)99/h1-62H
InChIKeyFFMDJYYCDNXILN-UHFFFAOYSA-N
XLogP25.59
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms106
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001383.76
LogP ≤ 525.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

2,4-diphenyl-6-[3-(3-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)phenyl]pyrimidine
CID 166738191
2-phenyl-4-(4-phenylphenyl)-6-(3-spiro[fluorene-9,9'-thioxanthene]-3'-ylphenyl)-1,3,5-triazine
CID 166738043
2,4-diphenyl-6-(4-spiro[benzo[b]thioxanthene-12,9'-fluorene]-3-ylphenyl)pyrimidine
CID 155054832
4-phenyl-6-(4-phenylphenyl)-2-spiro[benzo[b]thioxanthene-12,9'-fluorene]-2-ylpyrimidine
CID 155054889
2-phenyl-4-(4-phenylphenyl)-6-(2-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)pyrimidine
CID 166737907
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-phenyl-4-(3-phenylphenyl)-6-spiro[fluorene-9,9'-thioxanthene]-2-yl-1,3,5-triazine
CID 155767852
CID 146184527
CID 146184527
2-[3-[2-(3-tert-butylspiro[fluorene-9,9'-thioxanthene]-2'-yl)phenyl]phenyl]-4,6-diphenylpyrimidine
CID 166737831
2-[7'-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]benzonitrile
CID 146362606
2-naphthalen-2-yl-4-phenyl-6-(3-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)-1,3,5-triazine
CID 146327029
4-phenyl-6-(3-phenylphenyl)-2-(3-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)pyrimidine
CID 167178243

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccc5c(c4)C4(c6ccc(-c7cccc(-c8ccc(-c9cc(-c%10ccccc%10)nc(-c%10ccc%11c(c%10)C%10(c%12ccccc%12S%11)c%11ccccc%11-c%11ccccc%11%10)n9)cc8)c7)cc6S5)c5ccccc5-c5ccccc54)n3)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is FFMDJYYCDNXILN-UHFFFAOYSA-N. The full InChI is InChI=1S/C100H62N4S2/c1-4-21-63(22-5-1)65-39-45-69(46-40-65)91-62-92(70-47-41-66(42-48-70)64-23-6-2-7-24-64)104-98(103-91)76-53-56-95-88(59-76)100(83-35-16-12-31-79(83)80-32-13-17-36-84(80)100)86-54-51-74(60-96(86)106-95)73-28-20-27-72(57-73)67-43-49-71(50-44-67)90-61-89(68-25-8-3-9-26-68)101-97(102-90)75-52-55-94-87(58-75)99(85-37-18-19-38-93(85)105-94)81-33-14-10-29-77(81)78-30-11-15-34-82(78)99/h1-62H.
What are the key properties of 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?
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 has a molecular weight of 1383.76 g/mol, XLogP of 25.59, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166737876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).