24-(4,6-diphenyl-1,3,5-triazin-2-yl)-39-thia-20,24-diazadecacyclo[18.17.1.16,9.02,7.08,13.014,19.021,33.023,31.025,30.034,38]nonatriaconta-1(38),2(7),3,5,8(13),9,11,14,16,18,21(33),22,25,27,29,31,34,36-octadecaene

C51H29N5S — CID 139574731

IUPAC24-(4,6-diphenyl-1,3,5-triazin-2-yl)-39-thia-20,24-diazadecacyclo[18.17.1.16,9.02,7.08,13.014,19.021,33.023,31.025,30.034,38]nonatriaconta-1(38),2(7),3,5,8(13),9,11,14,16,18,21(33),22,25,27,29,31,34,36-octadecaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4cc5c6cccc7c8cccc9sc%10cccc(c%11ccccc%11n(c5cc43)c76)c%10c98)n2)cc1
InChIInChI=1S/C51H29N5S/c1-3-14-30(15-4-1)49-52-50(31-16-5-2-6-17-31)54-51(53-49)56-41-25-10-8-19-33(41)38-28-39-37-23-11-22-36-35-21-13-27-45-47(35)46-34(20-12-26-44(46)57-45)32-18-7-9-24-40(32)55(48(36)37)42(39)29-43(38)56/h1-29H
InChIKeyLFQDGBPYRTWMSS-UHFFFAOYSA-N
MW743.90 g/mol
LogP13.54
Rot. Bonds3

About 24-(4,6-diphenyl-1,3,5-triazin-2-yl)-39-thia-20,24-diazadecacyclo[18.17.1.16,9.02,7.08,13.014,19.021,33.023,31.025,30.034,38]nonatriaconta-1(38),2(7),3,5,8(13),9,11,14,16,18,21(33),22,25,27,29,31,34,36-octadecaene

24-(4,6-diphenyl-1,3,5-triazin-2-yl)-39-thia-20,24-diazadecacyclo[18.17.1.16,9.02,7.08,13.014,19.021,33.023,31.025,30.034,38]nonatriaconta-1(38),2(7),3,5,8(13),9,11,14,16,18,21(33),22,25,27,29,31,34,36-octadecaene (PubChem CID 139574731) has the molecular formula C51H29N5S and a molecular weight of 743.90 g/mol. Its IUPAC name is 24-(4,6-diphenyl-1,3,5-triazin-2-yl)-39-thia-20,24-diazadecacyclo[18.17.1.16,9.02,7.08,13.014,19.021,33.023,31.025,30.034,38]nonatriaconta-1(38),2(7),3,5,8(13),9,11,14,16,18,21(33),22,25,27,29,31,34,36-octadecaene.

Molecular Properties

Compound Name24-(4,6-diphenyl-1,3,5-triazin-2-yl)-39-thia-20,24-diazadecacyclo[18.17.1.16,9.02,7.08,13.014,19.021,33.023,31.025,30.034,38]nonatriaconta-1(38),2(7),3,5,8(13),9,11,14,16,18,21(33),22,25,27,29,31,34,36-octadecaene
PubChem CID139574731
Molecular FormulaC51H29N5S
Molecular Weight743.90 g/mol
Exact Mass743.21
IUPAC Name24-(4,6-diphenyl-1,3,5-triazin-2-yl)-39-thia-20,24-diazadecacyclo[18.17.1.16,9.02,7.08,13.014,19.021,33.023,31.025,30.034,38]nonatriaconta-1(38),2(7),3,5,8(13),9,11,14,16,18,21(33),22,25,27,29,31,34,36-octadecaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4cc5c6cccc7c8cccc9sc%10cccc(c%11ccccc%11n(c5cc43)c76)c%10c98)n2)cc1
InChIInChI=1S/C51H29N5S/c1-3-14-30(15-4-1)49-52-50(31-16-5-2-6-17-31)54-51(53-49)56-41-25-10-8-19-33(41)38-28-39-37-23-11-22-36-35-21-13-27-45-47(35)46-34(20-12-26-44(46)57-45)32-18-7-9-24-40(32)55(48(36)37)42(39)29-43(38)56/h1-29H
InChIKeyLFQDGBPYRTWMSS-UHFFFAOYSA-N
XLogP13.54
TPSA48.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.90
LogP ≤ 513.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 24-(4,6-diphenyl-1,3,5-triazin-2-yl)-39-thia-20,24-diazadecacyclo[18.17.1.16,9.02,7.08,13.014,19.021,33.023,31.025,30.034,38]nonatriaconta-1(38),2(7),3,5,8(13),9,11,14,16,18,21(33),22,25,27,29,31,34,36-octadecaene with MolForge

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Related Compounds

24-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-32-thia-20-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.021,26.027,31]dotriaconta-1(31),2(7),3,5,8(13),9,11,14,16,18,21(26),22,24,27,29-pentadecaene
CID 139574866
11-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-1,11-diazaheptacyclo[13.10.1.02,14.04,12.05,10.019,26.020,25]hexacosa-2(14),3,5,7,9,12,15,17,19(26),20,22,24-dodecaene
CID 168762836
19-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,15-dithia-19-azaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,20,22,24,26-dodecaene
CID 118301202
29-(4,6-diphenyl-1,3,5-triazin-2-yl)-39-thia-1,29-diazadecacyclo[18.17.1.16,9.02,7.08,13.014,19.024,38.025,37.028,36.030,35]nonatriaconta-2(7),3,5,8(13),9,11,14,16,18,20(38),21,23,25(37),26,28(36),30,32,34-octadecaene
CID 139575166
16-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-thia-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene
CID 122466032
28-(4-naphtho[1,2-b][1]benzothiol-8-yl-6-phenyl-1,3,5-triazin-2-yl)-1,13,28-triazanonacyclo[16.13.1.12,6.07,12.014,32.019,31.021,29.022,27.013,33]tritriaconta-2,4,6(33),7,9,11,14,16,18(32),19(31),20,22,24,26,29-pentadecaene
CID 166694540
7-(4,6-diphenyl-1,3,5-triazin-2-yl)-7,19-diazaoctacyclo[17.10.1.02,18.03,15.06,14.08,13.020,25.026,30]triaconta-1(29),2(18),3(15),4,6(14),8,10,12,16,20,22,24,26(30),27-tetradecaene
CID 134437111
5-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)benzo[b]carbazole
CID 166916961
11-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-b]carbazole
CID 67472142
10-[3-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
CID 171748647
11-(4,6-diphenyl-1,3,5-triazin-2-yl)-15,24-dithia-11-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene
CID 118301265
11-[3-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-11,15-diazaheptacyclo[13.10.1.02,14.04,12.05,10.016,21.022,26]hexacosa-1(25),2(14),3,5,7,9,12,16,18,20,22(26),23-dodecaene
CID 162507160

Frequently Asked Questions

What is the IUPAC name of 24-(4,6-diphenyl-1,3,5-triazin-2-yl)-39-thia-20,24-diazadecacyclo[18.17.1.16,9.02,7.08,13.014,19.021,33.023,31.025,30.034,38]nonatriaconta-1(38),2(7),3,5,8(13),9,11,14,16,18,21(33),22,25,27,29,31,34,36-octadecaene?
The IUPAC name of 24-(4,6-diphenyl-1,3,5-triazin-2-yl)-39-thia-20,24-diazadecacyclo[18.17.1.16,9.02,7.08,13.014,19.021,33.023,31.025,30.034,38]nonatriaconta-1(38),2(7),3,5,8(13),9,11,14,16,18,21(33),22,25,27,29,31,34,36-octadecaene (CID 139574731) is 24-(4,6-diphenyl-1,3,5-triazin-2-yl)-39-thia-20,24-diazadecacyclo[18.17.1.16,9.02,7.08,13.014,19.021,33.023,31.025,30.034,38]nonatriaconta-1(38),2(7),3,5,8(13),9,11,14,16,18,21(33),22,25,27,29,31,34,36-octadecaene.
What is the SMILES notation for 24-(4,6-diphenyl-1,3,5-triazin-2-yl)-39-thia-20,24-diazadecacyclo[18.17.1.16,9.02,7.08,13.014,19.021,33.023,31.025,30.034,38]nonatriaconta-1(38),2(7),3,5,8(13),9,11,14,16,18,21(33),22,25,27,29,31,34,36-octadecaene?
The canonical SMILES for 24-(4,6-diphenyl-1,3,5-triazin-2-yl)-39-thia-20,24-diazadecacyclo[18.17.1.16,9.02,7.08,13.014,19.021,33.023,31.025,30.034,38]nonatriaconta-1(38),2(7),3,5,8(13),9,11,14,16,18,21(33),22,25,27,29,31,34,36-octadecaene is c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4cc5c6cccc7c8cccc9sc%10cccc(c%11ccccc%11n(c5cc43)c76)c%10c98)n2)cc1.
What is the InChIKey of 24-(4,6-diphenyl-1,3,5-triazin-2-yl)-39-thia-20,24-diazadecacyclo[18.17.1.16,9.02,7.08,13.014,19.021,33.023,31.025,30.034,38]nonatriaconta-1(38),2(7),3,5,8(13),9,11,14,16,18,21(33),22,25,27,29,31,34,36-octadecaene?
The InChIKey is LFQDGBPYRTWMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H29N5S/c1-3-14-30(15-4-1)49-52-50(31-16-5-2-6-17-31)54-51(53-49)56-41-25-10-8-19-33(41)38-28-39-37-23-11-22-36-35-21-13-27-45-47(35)46-34(20-12-26-44(46)57-45)32-18-7-9-24-40(32)55(48(36)37)42(39)29-43(38)56/h1-29H.
What are the key properties of 24-(4,6-diphenyl-1,3,5-triazin-2-yl)-39-thia-20,24-diazadecacyclo[18.17.1.16,9.02,7.08,13.014,19.021,33.023,31.025,30.034,38]nonatriaconta-1(38),2(7),3,5,8(13),9,11,14,16,18,21(33),22,25,27,29,31,34,36-octadecaene?
24-(4,6-diphenyl-1,3,5-triazin-2-yl)-39-thia-20,24-diazadecacyclo[18.17.1.16,9.02,7.08,13.014,19.021,33.023,31.025,30.034,38]nonatriaconta-1(38),2(7),3,5,8(13),9,11,14,16,18,21(33),22,25,27,29,31,34,36-octadecaene has a molecular weight of 743.90 g/mol, XLogP of 13.54, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 24-(4,6-diphenyl-1,3,5-triazin-2-yl)-39-thia-20,24-diazadecacyclo[18.17.1.16,9.02,7.08,13.014,19.021,33.023,31.025,30.034,38]nonatriaconta-1(38),2(7),3,5,8(13),9,11,14,16,18,21(33),22,25,27,29,31,34,36-octadecaene is sourced from PubChem (CID 139574731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).