17-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-thia-17-azapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3,5,7,11,13,15,18-nonaene

C33H20N4S — CID 130444612

IUPAC17-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-thia-17-azapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3,5,7,11,13,15,18-nonaene
SMILESC1=CN(c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c2cccc3cc4sc5ccccc5c4c1c23
InChIInChI=1S/C33H20N4S/c1-3-10-21(11-4-1)31-34-32(22-12-5-2-6-13-22)36-33(35-31)37-19-18-25-29-23(14-9-16-26(29)37)20-28-30(25)24-15-7-8-17-27(24)38-28/h1-20H
InChIKeyKLSXFOWPEKDQFU-UHFFFAOYSA-N
MW504.62 g/mol
LogP8.85
Rot. Bonds3

About 17-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-thia-17-azapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3,5,7,11,13,15,18-nonaene

17-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-thia-17-azapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3,5,7,11,13,15,18-nonaene (PubChem CID 130444612) has the molecular formula C33H20N4S and a molecular weight of 504.62 g/mol. Its IUPAC name is 17-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-thia-17-azapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3,5,7,11,13,15,18-nonaene.

Molecular Properties

Compound Name17-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-thia-17-azapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3,5,7,11,13,15,18-nonaene
PubChem CID130444612
Molecular FormulaC33H20N4S
Molecular Weight504.62 g/mol
Exact Mass504.14
IUPAC Name17-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-thia-17-azapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3,5,7,11,13,15,18-nonaene
SMILESC1=CN(c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c2cccc3cc4sc5ccccc5c4c1c23
InChIInChI=1S/C33H20N4S/c1-3-10-21(11-4-1)31-34-32(22-12-5-2-6-13-22)36-33(35-31)37-19-18-25-29-23(14-9-16-26(29)37)20-28-30(25)24-15-7-8-17-27(24)38-28/h1-20H
InChIKeyKLSXFOWPEKDQFU-UHFFFAOYSA-N
XLogP8.85
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.62
LogP ≤ 58.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 17-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-thia-17-azapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3,5,7,11,13,15,18-nonaene with MolForge

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Related Compounds

17-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-thia-17-azapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3,5,7,11,13,15,18-nonaene
CID 130444635
2,4-bis(4-dibenzothiophen-1-ylphenyl)-6-phenyl-1,3,5-triazine
CID 139304432
2-phenyl-4-[4-(1-phenyldibenzothiophen-3-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 168850299
2-dibenzothiophen-1-yl-4-phenyl-6-triphenylen-2-yl-1,3,5-triazine
CID 139305007
8-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 155789104
2,4-di(dibenzothiophen-1-yl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 139304948
2-[9-(4-dibenzothiophen-1-ylphenyl)dibenzothiophen-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 170193405
2-[1-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 142453320
12-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene
CID 155789233
5-[2-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole
CID 146621257
2,4-di(dibenzothiophen-1-yl)-6-(3,5-diphenylphenyl)-1,3,5-triazine
CID 164984529
2-naphtho[2,1-b][1]benzothiol-4-yl-4,6-diphenyl-1,3,5-triazine
CID 155474127

Frequently Asked Questions

What is the IUPAC name of 17-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-thia-17-azapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3,5,7,11,13,15,18-nonaene?
The IUPAC name of 17-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-thia-17-azapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3,5,7,11,13,15,18-nonaene (CID 130444612) is 17-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-thia-17-azapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3,5,7,11,13,15,18-nonaene.
What is the SMILES notation for 17-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-thia-17-azapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3,5,7,11,13,15,18-nonaene?
The canonical SMILES for 17-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-thia-17-azapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3,5,7,11,13,15,18-nonaene is C1=CN(c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c2cccc3cc4sc5ccccc5c4c1c23.
What is the InChIKey of 17-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-thia-17-azapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3,5,7,11,13,15,18-nonaene?
The InChIKey is KLSXFOWPEKDQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H20N4S/c1-3-10-21(11-4-1)31-34-32(22-12-5-2-6-13-22)36-33(35-31)37-19-18-25-29-23(14-9-16-26(29)37)20-28-30(25)24-15-7-8-17-27(24)38-28/h1-20H.
What are the key properties of 17-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-thia-17-azapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3,5,7,11,13,15,18-nonaene?
17-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-thia-17-azapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3,5,7,11,13,15,18-nonaene has a molecular weight of 504.62 g/mol, XLogP of 8.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-thia-17-azapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3,5,7,11,13,15,18-nonaene is sourced from PubChem (CID 130444612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).