17-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-thia-17-azahexacyclo[16.8.0.02,10.03,8.011,16.021,26]hexacosa-1(18),2(10),3,5,7,11,13,15,19,21,23,25-dodecaene

C39H24N4S — CID 134369823

IUPAC17-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-thia-17-azahexacyclo[16.8.0.02,10.03,8.011,16.021,26]hexacosa-1(18),2(10),3,5,7,11,13,15,19,21,23,25-dodecaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(N3c4ccccc4-c4sc5ccccc5c4-c4c3ccc3ccccc43)n2)cc1
InChIInChI=1S/C39H24N4S/c1-3-14-26(15-4-1)37-40-38(27-16-5-2-6-17-27)42-39(41-37)43-31-21-11-9-19-29(31)36-35(30-20-10-12-22-33(30)44-36)34-28-18-8-7-13-25(28)23-24-32(34)43/h1-24H
InChIKeyIPSWVKMWGMIZRQ-UHFFFAOYSA-N
MW580.72 g/mol
LogP10.69
Rot. Bonds3

About 17-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-thia-17-azahexacyclo[16.8.0.02,10.03,8.011,16.021,26]hexacosa-1(18),2(10),3,5,7,11,13,15,19,21,23,25-dodecaene

17-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-thia-17-azahexacyclo[16.8.0.02,10.03,8.011,16.021,26]hexacosa-1(18),2(10),3,5,7,11,13,15,19,21,23,25-dodecaene (PubChem CID 134369823) has the molecular formula C39H24N4S and a molecular weight of 580.72 g/mol. Its IUPAC name is 17-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-thia-17-azahexacyclo[16.8.0.02,10.03,8.011,16.021,26]hexacosa-1(18),2(10),3,5,7,11,13,15,19,21,23,25-dodecaene.

Molecular Properties

Compound Name17-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-thia-17-azahexacyclo[16.8.0.02,10.03,8.011,16.021,26]hexacosa-1(18),2(10),3,5,7,11,13,15,19,21,23,25-dodecaene
PubChem CID134369823
Molecular FormulaC39H24N4S
Molecular Weight580.72 g/mol
Exact Mass580.17
IUPAC Name17-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-thia-17-azahexacyclo[16.8.0.02,10.03,8.011,16.021,26]hexacosa-1(18),2(10),3,5,7,11,13,15,19,21,23,25-dodecaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(N3c4ccccc4-c4sc5ccccc5c4-c4c3ccc3ccccc43)n2)cc1
InChIInChI=1S/C39H24N4S/c1-3-14-26(15-4-1)37-40-38(27-16-5-2-6-17-27)42-39(41-37)43-31-21-11-9-19-29(31)36-35(30-20-10-12-22-33(30)44-36)34-28-18-8-7-13-25(28)23-24-32(34)43/h1-24H
InChIKeyIPSWVKMWGMIZRQ-UHFFFAOYSA-N
XLogP10.69
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.72
LogP ≤ 510.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 17-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-thia-17-azahexacyclo[16.8.0.02,10.03,8.011,16.021,26]hexacosa-1(18),2(10),3,5,7,11,13,15,19,21,23,25-dodecaene with MolForge

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Related Compounds

17-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-17-azahexacyclo[16.8.0.02,10.03,8.011,16.021,26]hexacosa-1(18),2(10),3,5,7,11,13,15,19,21,23,25-dodecaene
CID 134369892
17-(4,6-diphenyl-1,3,5-triazin-2-yl)-8,17-diazahexacyclo[16.8.0.02,7.08,16.09,14.021,26]hexacosa-1(18),2,4,6,9,11,13,15,19,21,23,25-dodecaene
CID 146390450
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
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
14-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene
CID 146390335
13-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-1,13-diazahexacyclo[10.7.1.02,7.03,18.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
CID 163529175
17-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-oxa-17-azahexacyclo[16.8.0.02,10.04,9.011,16.021,26]hexacosa-1(18),2(10),4,6,8,11,13,15,19,21,23,25-dodecaene
CID 134369887
2-dibenzothiophen-4-yl-4-phenyl-6-[4-[4-(2-phenylnaphthalen-1-yl)phenyl]phenyl]-1,3,5-triazine
CID 139442114
2-phenyl-3-(2-phenyl-1-benzothiophen-3-yl)-1-benzothiophene
CID 15625929
8-[5-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 170369883
8-(4-dibenzothiophen-1-yl-6-dibenzothiophen-2-yl-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 155788999
2-dibenzothiophen-4-yl-4-phenyl-6-[2-[2-(4-phenylnaphthalen-1-yl)naphthalen-1-yl]naphthalen-1-yl]-1,3,5-triazine
CID 139442223

Frequently Asked Questions

What is the IUPAC name of 17-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-thia-17-azahexacyclo[16.8.0.02,10.03,8.011,16.021,26]hexacosa-1(18),2(10),3,5,7,11,13,15,19,21,23,25-dodecaene?
The IUPAC name of 17-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-thia-17-azahexacyclo[16.8.0.02,10.03,8.011,16.021,26]hexacosa-1(18),2(10),3,5,7,11,13,15,19,21,23,25-dodecaene (CID 134369823) is 17-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-thia-17-azahexacyclo[16.8.0.02,10.03,8.011,16.021,26]hexacosa-1(18),2(10),3,5,7,11,13,15,19,21,23,25-dodecaene.
What is the SMILES notation for 17-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-thia-17-azahexacyclo[16.8.0.02,10.03,8.011,16.021,26]hexacosa-1(18),2(10),3,5,7,11,13,15,19,21,23,25-dodecaene?
The canonical SMILES for 17-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-thia-17-azahexacyclo[16.8.0.02,10.03,8.011,16.021,26]hexacosa-1(18),2(10),3,5,7,11,13,15,19,21,23,25-dodecaene is c1ccc(-c2nc(-c3ccccc3)nc(N3c4ccccc4-c4sc5ccccc5c4-c4c3ccc3ccccc43)n2)cc1.
What is the InChIKey of 17-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-thia-17-azahexacyclo[16.8.0.02,10.03,8.011,16.021,26]hexacosa-1(18),2(10),3,5,7,11,13,15,19,21,23,25-dodecaene?
The InChIKey is IPSWVKMWGMIZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H24N4S/c1-3-14-26(15-4-1)37-40-38(27-16-5-2-6-17-27)42-39(41-37)43-31-21-11-9-19-29(31)36-35(30-20-10-12-22-33(30)44-36)34-28-18-8-7-13-25(28)23-24-32(34)43/h1-24H.
What are the key properties of 17-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-thia-17-azahexacyclo[16.8.0.02,10.03,8.011,16.021,26]hexacosa-1(18),2(10),3,5,7,11,13,15,19,21,23,25-dodecaene?
17-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-thia-17-azahexacyclo[16.8.0.02,10.03,8.011,16.021,26]hexacosa-1(18),2(10),3,5,7,11,13,15,19,21,23,25-dodecaene has a molecular weight of 580.72 g/mol, XLogP of 10.69, 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-azahexacyclo[16.8.0.02,10.03,8.011,16.021,26]hexacosa-1(18),2(10),3,5,7,11,13,15,19,21,23,25-dodecaene is sourced from PubChem (CID 134369823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).