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

C33H20N4S — CID 90296151

IUPAC11-(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
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-n3c4c5ccccc5ccc4c4sc5ccccc5c43)n2)cc1
InChIInChI=1S/C33H20N4S/c1-3-12-22(13-4-1)31-34-32(23-14-5-2-6-15-23)36-33(35-31)37-28-24-16-8-7-11-21(24)19-20-26(28)30-29(37)25-17-9-10-18-27(25)38-30/h1-20H
InChIKeyOABYSPPKOSPVIX-UHFFFAOYSA-N
MW504.62 g/mol
LogP8.67
Rot. Bonds3

About 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

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 (PubChem CID 90296151) has the molecular formula C33H20N4S and a molecular weight of 504.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name11-(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
PubChem CID90296151
Molecular FormulaC33H20N4S
Molecular Weight504.62 g/mol
Exact Mass504.14
IUPAC Name11-(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
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-n3c4c5ccccc5ccc4c4sc5ccccc5c43)n2)cc1
InChIInChI=1S/C33H20N4S/c1-3-12-22(13-4-1)31-34-32(23-14-5-2-6-15-23)36-33(35-31)37-28-24-16-8-7-11-21(24)19-20-26(28)30-29(37)25-17-9-10-18-27(25)38-30/h1-20H
InChIKeyOABYSPPKOSPVIX-UHFFFAOYSA-N
XLogP8.67
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.62
LogP ≤ 58.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 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
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
bis(24-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-24-azahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene);24-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-20,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17(22),18,20-undecaene;24-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-21,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17(22),18,20-undecaene
CID 159845550
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
12-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]-15,23-dithia-12-azahexacyclo[11.10.0.02,11.05,10.014,22.016,21]tricosa-1(13),2(11),3,5,7,9,14(22),16,18,20-decaene
CID 155790889
3-phenyl-12-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole
CID 171730115
11-(4,6-diphenylpyrimidin-2-yl)-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 155790822
10-(3,5-diphenylphenyl)-1-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-b]indole
CID 90296138
11-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-phenyl-8-oxa-6,11-diazapentacyclo[10.8.0.02,10.05,9.013,18]icosa-1(12),2(10),3,5(9),6,13,15,17,19-nonaene
CID 135169755
12-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-thia-6,12-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaene
CID 122525298
11-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-10-dibenzothiophen-1-ylbenzo[a]carbazole
CID 142570657
9-(4,6-diphenyl-1,3,5-triazin-2-yl)-18,21-dithia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635110

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2nc(-c3ccccc3)nc(-n3c4c5ccccc5ccc4c4sc5ccccc5c43)n2)cc1.
What is the InChIKey of 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?
The InChIKey is OABYSPPKOSPVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H20N4S/c1-3-12-22(13-4-1)31-34-32(23-14-5-2-6-15-23)36-33(35-31)37-28-24-16-8-7-11-21(24)19-20-26(28)30-29(37)25-17-9-10-18-27(25)38-30/h1-20H.
What are the key properties of 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?
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 has a molecular weight of 504.62 g/mol, XLogP of 8.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90296151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).