7-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenyl-3-thia-11-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene

C39H24N4S — CID 90296132

IUPAC7-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenyl-3-thia-11-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4sc5c6ccc7ccccc7c6n(-c6ccccc6)c5c4c3)n2)cc1
InChIInChI=1S/C39H24N4S/c1-4-13-26(14-5-1)37-40-38(27-15-6-2-7-16-27)42-39(41-37)28-21-23-33-32(24-28)35-36(44-33)31-22-20-25-12-10-11-19-30(25)34(31)43(35)29-17-8-3-9-18-29/h1-24H
InChIKeyQEHJWZSDICKWNE-UHFFFAOYSA-N
MW580.72 g/mol
LogP10.34
Rot. Bonds4

About 7-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenyl-3-thia-11-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene

7-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenyl-3-thia-11-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene (PubChem CID 90296132) has the molecular formula C39H24N4S and a molecular weight of 580.72 g/mol. Its IUPAC name is 7-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenyl-3-thia-11-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene.

Molecular Properties

Compound Name7-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenyl-3-thia-11-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene
PubChem CID90296132
Molecular FormulaC39H24N4S
Molecular Weight580.72 g/mol
Exact Mass580.17
IUPAC Name7-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenyl-3-thia-11-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4sc5c6ccc7ccccc7c6n(-c6ccccc6)c5c4c3)n2)cc1
InChIInChI=1S/C39H24N4S/c1-4-13-26(14-5-1)37-40-38(27-15-6-2-7-16-27)42-39(41-37)28-21-23-33-32(24-28)35-36(44-33)31-22-20-25-12-10-11-19-30(25)34(31)43(35)29-17-8-3-9-18-29/h1-24H
InChIKeyQEHJWZSDICKWNE-UHFFFAOYSA-N
XLogP10.34
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.72
LogP ≤ 510.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenyl-3-thia-11-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene with MolForge

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Related Compounds

6-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenyl-3-thia-11-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene
CID 90296154
11-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-11-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene
CID 90296151
12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 154968462
11-[4-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[a]carbazole
CID 166915369
12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 126580350
11-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
CID 155790918
11-[4-(4-chrysen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[a]carbazole
CID 170109348
12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 126580449
1-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-10-phenyl-[1]benzothiolo[3,2-b]indole
CID 90296106
11-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]benzo[a]carbazole
CID 170412166
12-(4,6-diphenylpyrimidin-2-yl)-8-phenyl-16-thia-4,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene
CID 90296170
9-carbazol-9-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 163428513

Frequently Asked Questions

What is the IUPAC name of 7-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenyl-3-thia-11-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene?
The IUPAC name of 7-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenyl-3-thia-11-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene (CID 90296132) is 7-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenyl-3-thia-11-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene.
What is the SMILES notation for 7-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenyl-3-thia-11-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene?
The canonical SMILES for 7-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenyl-3-thia-11-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4sc5c6ccc7ccccc7c6n(-c6ccccc6)c5c4c3)n2)cc1.
What is the InChIKey of 7-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenyl-3-thia-11-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene?
The InChIKey is QEHJWZSDICKWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H24N4S/c1-4-13-26(14-5-1)37-40-38(27-15-6-2-7-16-27)42-39(41-37)28-21-23-33-32(24-28)35-36(44-33)31-22-20-25-12-10-11-19-30(25)34(31)43(35)29-17-8-3-9-18-29/h1-24H.
What are the key properties of 7-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenyl-3-thia-11-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene?
7-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenyl-3-thia-11-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene has a molecular weight of 580.72 g/mol, XLogP of 10.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenyl-3-thia-11-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene is sourced from PubChem (CID 90296132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).