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

C46H27N3OS — CID 146934375

IUPAC2,4-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
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cc4c(c5c3oc3ccccc35)-c3ccccc3C43c4ccccc4Sc4ccccc43)n2)cc1
InChIInChI=1S/C46H27N3OS/c1-3-15-28(16-4-1)43-47-44(29-17-5-2-6-18-29)49-45(48-43)32-27-36-40(41-31-20-8-12-24-37(31)50-42(32)41)30-19-7-9-21-33(30)46(36)34-22-10-13-25-38(34)51-39-26-14-11-23-35(39)46/h1-27H
InChIKeyAFQAKTSHFXXCCN-UHFFFAOYSA-N
MW669.81 g/mol
LogP11.60
Rot. Bonds3

About 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

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 (PubChem CID 146934375) has the molecular formula C46H27N3OS and a molecular weight of 669.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,4-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
PubChem CID146934375
Molecular FormulaC46H27N3OS
Molecular Weight669.81 g/mol
Exact Mass669.19
IUPAC Name2,4-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
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cc4c(c5c3oc3ccccc35)-c3ccccc3C43c4ccccc4Sc4ccccc43)n2)cc1
InChIInChI=1S/C46H27N3OS/c1-3-15-28(16-4-1)43-47-44(29-17-5-2-6-18-29)49-45(48-43)32-27-36-40(41-31-20-8-12-24-37(31)50-42(32)41)30-19-7-9-21-33(30)46(36)34-22-10-13-25-38(34)51-39-26-14-11-23-35(39)46/h1-27H
InChIKeyAFQAKTSHFXXCCN-UHFFFAOYSA-N
XLogP11.60
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.81
LogP ≤ 511.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 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[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-5'-yl-1,3,5-triazine
CID 122627070
2-(4-dibenzofuran-4-ylphenyl)-4-phenyl-6-(2-spiro[fluorene-9,9'-thioxanthene]-3'-ylphenyl)-1,3,5-triazine
CID 166738136
2,4-diphenyl-6-spiro[fluoreno[3,2-b][1]benzofuran-11,9'-thioxanthene]-4-yl-1,3,5-triazine
CID 167340470
2-(4-dibenzofuran-4-ylphenyl)-4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-3'-yl-1,3,5-triazine
CID 142469829
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
2,4-diphenyl-6-spiro[fluoreno[3,2-b][1]benzofuran-11,9'-thioxanthene]-7-yl-1,3,5-triazine
CID 167340541
2,4-diphenyl-6-(4-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'-xanthene]-11-ylphenyl)pyrimidine
CID 148773177
2-(4-dibenzofuran-4-ylphenyl)-4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-1'-yl-1,3,5-triazine
CID 166737827
2-(4-dibenzofuran-4-ylphenyl)-4-phenyl-6-(2-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)-1,3,5-triazine
CID 166737978
2-(15,15-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaen-12-yl)-4,6-diphenyl-1,3,5-triazine
CID 140939335
14-[3-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene];14-[3-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene];14-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene]
CID 164999294

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2nc(-c3ccccc3)nc(-c3cc4c(c5c3oc3ccccc35)-c3ccccc3C43c4ccccc4Sc4ccccc43)n2)cc1.
What is the InChIKey of 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?
The InChIKey is AFQAKTSHFXXCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H27N3OS/c1-3-15-28(16-4-1)43-47-44(29-17-5-2-6-18-29)49-45(48-43)32-27-36-40(41-31-20-8-12-24-37(31)50-42(32)41)30-19-7-9-21-33(30)46(36)34-22-10-13-25-38(34)51-39-26-14-11-23-35(39)46/h1-27H.
What are the key properties of 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?
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 has a molecular weight of 669.81 g/mol, XLogP of 11.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146934375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).