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

C55H30N6S — CID 166694540

IUPAC28-(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
SMILESc1ccc(-c2nc(-c3ccc4sc5c6ccccc6ccc5c4c3)nc(-n3c4ccccc4c4cc5c6cccc7c6n(c5cc43)c3cccc4c5ccccc5n7c43)n2)cc1
InChIInChI=1S/C55H30N6S/c1-2-13-32(14-3-1)53-56-54(33-25-27-49-42(28-33)39-26-24-31-12-4-5-15-34(31)52(39)62-49)58-55(57-53)61-44-21-9-7-17-36(44)40-29-41-38-19-11-22-45-51(38)60(47(41)30-48(40)61)46-23-10-18-37-35-16-6-8-20-43(35)59(45)50(37)46/h1-30H
InChIKeyQPRRICCZTCHLFY-UHFFFAOYSA-N
MW806.95 g/mol
LogP14.38
Rot. Bonds3

About 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

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 (PubChem CID 166694540) has the molecular formula C55H30N6S and a molecular weight of 806.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name28-(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
PubChem CID166694540
Molecular FormulaC55H30N6S
Molecular Weight806.95 g/mol
Exact Mass806.23
IUPAC Name28-(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
SMILESc1ccc(-c2nc(-c3ccc4sc5c6ccccc6ccc5c4c3)nc(-n3c4ccccc4c4cc5c6cccc7c6n(c5cc43)c3cccc4c5ccccc5n7c43)n2)cc1
InChIInChI=1S/C55H30N6S/c1-2-13-32(14-3-1)53-56-54(33-25-27-49-42(28-33)39-26-24-31-12-4-5-15-34(31)52(39)62-49)58-55(57-53)61-44-21-9-7-17-36(44)40-29-41-38-19-11-22-45-51(38)60(47(41)30-48(40)61)46-23-10-18-37-35-16-6-8-20-43(35)59(45)50(37)46/h1-30H
InChIKeyQPRRICCZTCHLFY-UHFFFAOYSA-N
XLogP14.38
TPSA52.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.95
LogP ≤ 514.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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
12-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,8-diphenyl-[1]benzothiolo[2,3-a]carbazole;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-naphthalen-1-yl-3-phenyl-[1]benzothiolo[2,3-a]carbazole;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-naphthalen-2-yl-3-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 159121688
2-phenyl-9-[4-phenyl-6-[3-[8-(3-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazin-2-yl]carbazole
CID 155329843
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
7-dibenzothiophen-4-yl-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]indolo[2,3-b]carbazole
CID 166591963
15-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenyl-18-thia-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene
CID 129141969
2-(3-dibenzothiophen-4-ylphenyl)-9-[4-phenyl-6-[3-[6-(3-triphenylen-2-ylphenyl)dibenzothiophen-2-yl]phenyl]-1,3,5-triazin-2-yl]carbazole
CID 145097430
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-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]benzo[a]carbazole
CID 170412166
5-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-phenylindolo[2,3-b]carbazole;4-(3-triphenylen-2-ylphenyl)dibenzothiophene
CID 160929281
9-(4-phenylquinazolin-2-yl)-13-thia-19-azaoctacyclo[17.10.1.02,18.03,15.06,14.07,12.020,25.026,30]triaconta-1(29),2(18),3(15),4,6(14),7(12),8,10,16,20,22,24,26(30),27-tetradecaene
CID 134436031

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2nc(-c3ccc4sc5c6ccccc6ccc5c4c3)nc(-n3c4ccccc4c4cc5c6cccc7c6n(c5cc43)c3cccc4c5ccccc5n7c43)n2)cc1.
What is the InChIKey of 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?
The InChIKey is QPRRICCZTCHLFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H30N6S/c1-2-13-32(14-3-1)53-56-54(33-25-27-49-42(28-33)39-26-24-31-12-4-5-15-34(31)52(39)62-49)58-55(57-53)61-44-21-9-7-17-36(44)40-29-41-38-19-11-22-45-51(38)60(47(41)30-48(40)61)46-23-10-18-37-35-16-6-8-20-43(35)59(45)50(37)46/h1-30H.
What are the key properties of 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?
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 has a molecular weight of 806.95 g/mol, XLogP of 14.38, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166694540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).