15-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-10-thia-15,26-diazanonacyclo[14.11.0.02,14.03,11.04,9.05,26.06,24.019,27.020,25]heptacosa-1(16),2(14),3(11),4(9),5,7,12,17,19(27),20(25),21,23-dodecaene

C45H21N5S2 — CID 163855456

IUPAC15-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-10-thia-15,26-diazanonacyclo[14.11.0.02,14.03,11.04,9.05,26.06,24.019,27.020,25]heptacosa-1(16),2(14),3(11),4(9),5,7,12,17,19(27),20(25),21,23-dodecaene
SMILESc1ccc(-c2nc(-c3cccc4sc5ccccc5c34)nc(-n3c4ccc5sc6ccc7c8cccc9c%10ccc3c3c4c5c6c7n(c89)c%103)n2)cc1
InChIInChI=1S/C45H21N5S2/c1-2-8-22(9-3-1)43-46-44(28-13-7-15-32-35(28)27-10-4-5-14-31(27)51-32)48-45(47-43)49-29-19-21-33-38-36(29)37-30(49)18-16-25-23-11-6-12-24-26-17-20-34(52-33)39(38)42(26)50(40(23)24)41(25)37/h1-21H
InChIKeyOXXAVDAMYRADPB-UHFFFAOYSA-N
MW695.83 g/mol
LogP12.50
Rot. Bonds3

About 15-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-10-thia-15,26-diazanonacyclo[14.11.0.02,14.03,11.04,9.05,26.06,24.019,27.020,25]heptacosa-1(16),2(14),3(11),4(9),5,7,12,17,19(27),20(25),21,23-dodecaene

15-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-10-thia-15,26-diazanonacyclo[14.11.0.02,14.03,11.04,9.05,26.06,24.019,27.020,25]heptacosa-1(16),2(14),3(11),4(9),5,7,12,17,19(27),20(25),21,23-dodecaene (PubChem CID 163855456) has the molecular formula C45H21N5S2 and a molecular weight of 695.83 g/mol. Its IUPAC name is 15-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-10-thia-15,26-diazanonacyclo[14.11.0.02,14.03,11.04,9.05,26.06,24.019,27.020,25]heptacosa-1(16),2(14),3(11),4(9),5,7,12,17,19(27),20(25),21,23-dodecaene.

Molecular Properties

Compound Name15-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-10-thia-15,26-diazanonacyclo[14.11.0.02,14.03,11.04,9.05,26.06,24.019,27.020,25]heptacosa-1(16),2(14),3(11),4(9),5,7,12,17,19(27),20(25),21,23-dodecaene
PubChem CID163855456
Molecular FormulaC45H21N5S2
Molecular Weight695.83 g/mol
Exact Mass695.12
IUPAC Name15-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-10-thia-15,26-diazanonacyclo[14.11.0.02,14.03,11.04,9.05,26.06,24.019,27.020,25]heptacosa-1(16),2(14),3(11),4(9),5,7,12,17,19(27),20(25),21,23-dodecaene
SMILESc1ccc(-c2nc(-c3cccc4sc5ccccc5c34)nc(-n3c4ccc5sc6ccc7c8cccc9c%10ccc3c3c4c5c6c7n(c89)c%103)n2)cc1
InChIInChI=1S/C45H21N5S2/c1-2-8-22(9-3-1)43-46-44(28-13-7-15-32-35(28)27-10-4-5-14-31(27)51-32)48-45(47-43)49-29-19-21-33-38-36(29)37-30(49)18-16-25-23-11-6-12-24-26-17-20-34(52-33)39(38)42(26)50(40(23)24)41(25)37/h1-21H
InChIKeyOXXAVDAMYRADPB-UHFFFAOYSA-N
XLogP12.50
TPSA48.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.83
LogP ≤ 512.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 15-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-10-thia-15,26-diazanonacyclo[14.11.0.02,14.03,11.04,9.05,26.06,24.019,27.020,25]heptacosa-1(16),2(14),3(11),4(9),5,7,12,17,19(27),20(25),21,23-dodecaene with MolForge

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Related Compounds

15-[4-(9-phenylcarbazol-3-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-10-thia-15,26-diazanonacyclo[14.11.0.02,14.03,11.04,9.05,26.06,24.019,27.020,25]heptacosa-1(16),2(14),3(11),4(9),5,7,12,17,19(27),20(25),21,23-dodecaene
CID 163939243
12-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenylindolo[3,2-c]carbazole
CID 134169019
9-[4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-6-phenyl-1,3,5-triazin-2-yl]carbazole
CID 155050202
9-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-6-phenyl-1,3,5-triazin-2-yl]carbazole
CID 155050277
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
9-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazole
CID 118507837
2-naphtho[2,1-b][1]benzothiol-4-yl-4,6-diphenyl-1,3,5-triazine
CID 155474127
5-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)benzo[b]carbazole
CID 166916961
10-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-15-thia-10,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4(9),5,7,12,17,19(27),20,22,24-dodecaene
CID 167271710
9-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-26-thia-14-azaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene
CID 169058356
2-dibenzothiophen-1-yl-4-phenyl-6-triphenylen-2-yl-1,3,5-triazine
CID 139305007
10-[4-(4-phenylnaphthalen-1-yl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-15-thia-10,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene
CID 167271813

Frequently Asked Questions

What is the IUPAC name of 15-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-10-thia-15,26-diazanonacyclo[14.11.0.02,14.03,11.04,9.05,26.06,24.019,27.020,25]heptacosa-1(16),2(14),3(11),4(9),5,7,12,17,19(27),20(25),21,23-dodecaene?
The IUPAC name of 15-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-10-thia-15,26-diazanonacyclo[14.11.0.02,14.03,11.04,9.05,26.06,24.019,27.020,25]heptacosa-1(16),2(14),3(11),4(9),5,7,12,17,19(27),20(25),21,23-dodecaene (CID 163855456) is 15-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-10-thia-15,26-diazanonacyclo[14.11.0.02,14.03,11.04,9.05,26.06,24.019,27.020,25]heptacosa-1(16),2(14),3(11),4(9),5,7,12,17,19(27),20(25),21,23-dodecaene.
What is the SMILES notation for 15-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-10-thia-15,26-diazanonacyclo[14.11.0.02,14.03,11.04,9.05,26.06,24.019,27.020,25]heptacosa-1(16),2(14),3(11),4(9),5,7,12,17,19(27),20(25),21,23-dodecaene?
The canonical SMILES for 15-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-10-thia-15,26-diazanonacyclo[14.11.0.02,14.03,11.04,9.05,26.06,24.019,27.020,25]heptacosa-1(16),2(14),3(11),4(9),5,7,12,17,19(27),20(25),21,23-dodecaene is c1ccc(-c2nc(-c3cccc4sc5ccccc5c34)nc(-n3c4ccc5sc6ccc7c8cccc9c%10ccc3c3c4c5c6c7n(c89)c%103)n2)cc1.
What is the InChIKey of 15-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-10-thia-15,26-diazanonacyclo[14.11.0.02,14.03,11.04,9.05,26.06,24.019,27.020,25]heptacosa-1(16),2(14),3(11),4(9),5,7,12,17,19(27),20(25),21,23-dodecaene?
The InChIKey is OXXAVDAMYRADPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H21N5S2/c1-2-8-22(9-3-1)43-46-44(28-13-7-15-32-35(28)27-10-4-5-14-31(27)51-32)48-45(47-43)49-29-19-21-33-38-36(29)37-30(49)18-16-25-23-11-6-12-24-26-17-20-34(52-33)39(38)42(26)50(40(23)24)41(25)37/h1-21H.
What are the key properties of 15-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-10-thia-15,26-diazanonacyclo[14.11.0.02,14.03,11.04,9.05,26.06,24.019,27.020,25]heptacosa-1(16),2(14),3(11),4(9),5,7,12,17,19(27),20(25),21,23-dodecaene?
15-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-10-thia-15,26-diazanonacyclo[14.11.0.02,14.03,11.04,9.05,26.06,24.019,27.020,25]heptacosa-1(16),2(14),3(11),4(9),5,7,12,17,19(27),20(25),21,23-dodecaene has a molecular weight of 695.83 g/mol, XLogP of 12.50, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-10-thia-15,26-diazanonacyclo[14.11.0.02,14.03,11.04,9.05,26.06,24.019,27.020,25]heptacosa-1(16),2(14),3(11),4(9),5,7,12,17,19(27),20(25),21,23-dodecaene is sourced from PubChem (CID 163855456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).