19-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-thia-8-azapentacyclo[14.7.1.02,7.09,14.020,24]tetracosa-1(23),2,4,6,9,11,13,16(24),17,19,21-undecaene

C37H24N4S — CID 164714203

IUPAC19-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-thia-8-azapentacyclo[14.7.1.02,7.09,14.020,24]tetracosa-1(23),2,4,6,9,11,13,16(24),17,19,21-undecaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c5c(cccc35)-c3ccccc3Nc3ccccc3S4)n2)cc1
InChIInChI=1S/C37H24N4S/c1-3-12-24(13-4-1)35-39-36(25-14-5-2-6-15-25)41-37(40-35)29-22-23-33-34-27(17-11-18-28(29)34)26-16-7-8-19-30(26)38-31-20-9-10-21-32(31)42-33/h1-23,38H
InChIKeyJZWCCKAYMUZRKM-UHFFFAOYSA-N
MW556.69 g/mol
LogP9.90
Rot. Bonds3

About 19-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-thia-8-azapentacyclo[14.7.1.02,7.09,14.020,24]tetracosa-1(23),2,4,6,9,11,13,16(24),17,19,21-undecaene

19-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-thia-8-azapentacyclo[14.7.1.02,7.09,14.020,24]tetracosa-1(23),2,4,6,9,11,13,16(24),17,19,21-undecaene (PubChem CID 164714203) has the molecular formula C37H24N4S and a molecular weight of 556.69 g/mol. Its IUPAC name is 19-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-thia-8-azapentacyclo[14.7.1.02,7.09,14.020,24]tetracosa-1(23),2,4,6,9,11,13,16(24),17,19,21-undecaene.

Molecular Properties

Compound Name19-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-thia-8-azapentacyclo[14.7.1.02,7.09,14.020,24]tetracosa-1(23),2,4,6,9,11,13,16(24),17,19,21-undecaene
PubChem CID164714203
Molecular FormulaC37H24N4S
Molecular Weight556.69 g/mol
Exact Mass556.17
IUPAC Name19-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-thia-8-azapentacyclo[14.7.1.02,7.09,14.020,24]tetracosa-1(23),2,4,6,9,11,13,16(24),17,19,21-undecaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c5c(cccc35)-c3ccccc3Nc3ccccc3S4)n2)cc1
InChIInChI=1S/C37H24N4S/c1-3-12-24(13-4-1)35-39-36(25-14-5-2-6-15-25)41-37(40-35)29-22-23-33-34-27(17-11-18-28(29)34)26-16-7-8-19-30(26)38-31-20-9-10-21-32(31)42-33/h1-23,38H
InChIKeyJZWCCKAYMUZRKM-UHFFFAOYSA-N
XLogP9.90
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.69
LogP ≤ 59.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 19-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-thia-8-azapentacyclo[14.7.1.02,7.09,14.020,24]tetracosa-1(23),2,4,6,9,11,13,16(24),17,19,21-undecaene with MolForge

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Related Compounds

2,4-diphenyl-6-[12-(3-phenylphenyl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-6-yl]-1,3,5-triazine
CID 170183330
2-[4-(4-fluoranthen-3-ylnaphthalen-1-yl)naphthalen-1-yl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
CID 156547373
2,4-diphenyl-6-(4-triphenylen-1-ylnaphthalen-1-yl)-1,3,5-triazine
CID 155451025
4-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-4-yl]-9-phenylcarbazole
CID 170183419
12-(6-phenylpyren-1-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 171045211
2-[4-[4-(2-fluoranthen-3-ylphenyl)phenyl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 170003614
2,4-bis(4-fluoranthen-3-ylphenyl)-6-phenyl-1,3,5-triazine
CID 59779624
9-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-6-yl]-3-phenylcarbazole
CID 170183305
2'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[14-thia-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-10,9'-fluorene]
CID 71249632
12-[4-(4-naphthalen-1-ylphenyl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 177297934
2-naphthalen-1-yl-4-phenyl-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazine
CID 165054491
2-naphthalen-1-yl-4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-2'-yl-1,3,5-triazine
CID 166738068

Frequently Asked Questions

What is the IUPAC name of 19-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-thia-8-azapentacyclo[14.7.1.02,7.09,14.020,24]tetracosa-1(23),2,4,6,9,11,13,16(24),17,19,21-undecaene?
The IUPAC name of 19-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-thia-8-azapentacyclo[14.7.1.02,7.09,14.020,24]tetracosa-1(23),2,4,6,9,11,13,16(24),17,19,21-undecaene (CID 164714203) is 19-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-thia-8-azapentacyclo[14.7.1.02,7.09,14.020,24]tetracosa-1(23),2,4,6,9,11,13,16(24),17,19,21-undecaene.
What is the SMILES notation for 19-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-thia-8-azapentacyclo[14.7.1.02,7.09,14.020,24]tetracosa-1(23),2,4,6,9,11,13,16(24),17,19,21-undecaene?
The canonical SMILES for 19-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-thia-8-azapentacyclo[14.7.1.02,7.09,14.020,24]tetracosa-1(23),2,4,6,9,11,13,16(24),17,19,21-undecaene is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c5c(cccc35)-c3ccccc3Nc3ccccc3S4)n2)cc1.
What is the InChIKey of 19-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-thia-8-azapentacyclo[14.7.1.02,7.09,14.020,24]tetracosa-1(23),2,4,6,9,11,13,16(24),17,19,21-undecaene?
The InChIKey is JZWCCKAYMUZRKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H24N4S/c1-3-12-24(13-4-1)35-39-36(25-14-5-2-6-15-25)41-37(40-35)29-22-23-33-34-27(17-11-18-28(29)34)26-16-7-8-19-30(26)38-31-20-9-10-21-32(31)42-33/h1-23,38H.
What are the key properties of 19-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-thia-8-azapentacyclo[14.7.1.02,7.09,14.020,24]tetracosa-1(23),2,4,6,9,11,13,16(24),17,19,21-undecaene?
19-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-thia-8-azapentacyclo[14.7.1.02,7.09,14.020,24]tetracosa-1(23),2,4,6,9,11,13,16(24),17,19,21-undecaene has a molecular weight of 556.69 g/mol, XLogP of 9.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 19-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-thia-8-azapentacyclo[14.7.1.02,7.09,14.020,24]tetracosa-1(23),2,4,6,9,11,13,16(24),17,19,21-undecaene is sourced from PubChem (CID 164714203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).