2,4-diphenyl-6-[3-(3-spiro[9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-thioxanthene]-2'-ylphenyl)phenyl]pyrimidine

C59H36N2OS — CID 147415682

IUPAC2,4-diphenyl-6-[3-(3-spiro[9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-thioxanthene]-2'-ylphenyl)phenyl]pyrimidine
SMILESc1ccc(-c2cc(-c3cccc(-c4cccc(-c5ccc6c(c5)C5(c7ccccc7S6)c6ccccc6-c6c5ccc5oc7ccccc7c65)c4)c3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C59H36N2OS/c1-3-15-37(16-4-1)50-36-51(61-58(60-50)38-17-5-2-6-18-38)43-22-14-21-41(34-43)39-19-13-20-40(33-39)42-29-32-55-49(35-42)59(47-26-10-12-28-54(47)63-55)46-25-9-7-23-44(46)56-48(59)30-31-53-57(56)45-24-8-11-27-52(45)62-53/h1-36H
InChIKeyDRMIKOHJGKXLAD-UHFFFAOYSA-N
MW821.02 g/mol
LogP15.54
Rot. Bonds5

About 2,4-diphenyl-6-[3-(3-spiro[9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-thioxanthene]-2'-ylphenyl)phenyl]pyrimidine

2,4-diphenyl-6-[3-(3-spiro[9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-thioxanthene]-2'-ylphenyl)phenyl]pyrimidine (PubChem CID 147415682) has the molecular formula C59H36N2OS and a molecular weight of 821.02 g/mol. Its IUPAC name is 2,4-diphenyl-6-[3-(3-spiro[9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-thioxanthene]-2'-ylphenyl)phenyl]pyrimidine.

Molecular Properties

Compound Name2,4-diphenyl-6-[3-(3-spiro[9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-thioxanthene]-2'-ylphenyl)phenyl]pyrimidine
PubChem CID147415682
Molecular FormulaC59H36N2OS
Molecular Weight821.02 g/mol
Exact Mass820.25
IUPAC Name2,4-diphenyl-6-[3-(3-spiro[9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-thioxanthene]-2'-ylphenyl)phenyl]pyrimidine
SMILESc1ccc(-c2cc(-c3cccc(-c4cccc(-c5ccc6c(c5)C5(c7ccccc7S6)c6ccccc6-c6c5ccc5oc7ccccc7c65)c4)c3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C59H36N2OS/c1-3-15-37(16-4-1)50-36-51(61-58(60-50)38-17-5-2-6-18-38)43-22-14-21-41(34-43)39-19-13-20-40(33-39)42-29-32-55-49(35-42)59(47-26-10-12-28-54(47)63-55)46-25-9-7-23-44(46)56-48(59)30-31-53-57(56)45-24-8-11-27-52(45)62-53/h1-36H
InChIKeyDRMIKOHJGKXLAD-UHFFFAOYSA-N
XLogP15.54
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.02
LogP ≤ 515.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2,4-diphenyl-6-[3-(3-spiro[9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-thioxanthene]-2'-ylphenyl)phenyl]pyrimidine with MolForge

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Related Compounds

2,4-diphenyl-6-spiro[9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-thioxanthene]-2'-yl-1,3,5-triazine
CID 147749545
2,4-diphenyl-6-spiro[9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-ylpyrimidine
CID 134573670
2,4-diphenyl-6-[3-(3-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)phenyl]pyrimidine
CID 166738191
2,4-diphenyl-6-spiro[9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl-1,3,5-triazine
CID 134573663
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-phenylnaphthalen-1-yl)-6-(3-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)pyrimidine
CID 166737946
18-(2,6-diphenylpyrimidin-4-yl)-14-phenylspiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene-9,9'-thioxanthene];14-phenyl-18-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene-9,9'-thioxanthene];14-phenyl-18-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene-9,9'-thioxanthene]
CID 165022447
2,4-diphenyl-6-spiro[9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene-14,9'-xanthene]-6-ylpyrimidine
CID 146832113
2-dibenzofuran-3-yl-4-[3-(10,10-dimethylspiro[anthracene-9,9'-thioxanthene]-2-yl)phenyl]-6-phenylpyrimidine
CID 166995512
4,6-diphenyl-2-[1-(9,9'-spirobi[fluorene]-4'-yl)dibenzofuran-2-yl]pyrimidine
CID 142491195
2,4-diphenyl-6-spiro[indeno[1,2-e][1]benzofuran-6,9'-thioxanthene]-2'-yl-1,3,5-triazine
CID 167340476
2,4-diphenyl-6-spiro[9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-thioxanthene]-11-yl-1,3,5-triazine
CID 146934375

Frequently Asked Questions

What is the IUPAC name of 2,4-diphenyl-6-[3-(3-spiro[9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-thioxanthene]-2'-ylphenyl)phenyl]pyrimidine?
The IUPAC name of 2,4-diphenyl-6-[3-(3-spiro[9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-thioxanthene]-2'-ylphenyl)phenyl]pyrimidine (CID 147415682) is 2,4-diphenyl-6-[3-(3-spiro[9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-thioxanthene]-2'-ylphenyl)phenyl]pyrimidine.
What is the SMILES notation for 2,4-diphenyl-6-[3-(3-spiro[9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-thioxanthene]-2'-ylphenyl)phenyl]pyrimidine?
The canonical SMILES for 2,4-diphenyl-6-[3-(3-spiro[9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-thioxanthene]-2'-ylphenyl)phenyl]pyrimidine is c1ccc(-c2cc(-c3cccc(-c4cccc(-c5ccc6c(c5)C5(c7ccccc7S6)c6ccccc6-c6c5ccc5oc7ccccc7c65)c4)c3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 2,4-diphenyl-6-[3-(3-spiro[9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-thioxanthene]-2'-ylphenyl)phenyl]pyrimidine?
The InChIKey is DRMIKOHJGKXLAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H36N2OS/c1-3-15-37(16-4-1)50-36-51(61-58(60-50)38-17-5-2-6-18-38)43-22-14-21-41(34-43)39-19-13-20-40(33-39)42-29-32-55-49(35-42)59(47-26-10-12-28-54(47)63-55)46-25-9-7-23-44(46)56-48(59)30-31-53-57(56)45-24-8-11-27-52(45)62-53/h1-36H.
What are the key properties of 2,4-diphenyl-6-[3-(3-spiro[9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-thioxanthene]-2'-ylphenyl)phenyl]pyrimidine?
2,4-diphenyl-6-[3-(3-spiro[9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-thioxanthene]-2'-ylphenyl)phenyl]pyrimidine has a molecular weight of 821.02 g/mol, XLogP of 15.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diphenyl-6-[3-(3-spiro[9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-thioxanthene]-2'-ylphenyl)phenyl]pyrimidine is sourced from PubChem (CID 147415682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).