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

C45H24N4S2 — CID 169058356

IUPAC9-(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
SMILESc1ccc(-c2nc(-c3cccc4c3sc3ccccc34)nc(-c3cccc4c3c3cccc5sc6ccc7c8ccccc8n4c7c6c53)n2)cc1
InChIInChI=1S/C45H24N4S2/c1-2-11-25(12-3-1)43-46-44(48-45(47-43)32-18-8-15-29-27-14-5-7-21-35(27)51-42(29)32)31-17-9-20-34-38(31)30-16-10-22-36-39(30)40-37(50-36)24-23-28-26-13-4-6-19-33(26)49(34)41(28)40/h1-24H
InChIKeyOFVVFXIFNQNEBZ-UHFFFAOYSA-N
MW684.85 g/mol
LogP12.76
Rot. Bonds3

About 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

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 (PubChem CID 169058356) has the molecular formula C45H24N4S2 and a molecular weight of 684.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-(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
PubChem CID169058356
Molecular FormulaC45H24N4S2
Molecular Weight684.85 g/mol
Exact Mass684.14
IUPAC Name9-(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
SMILESc1ccc(-c2nc(-c3cccc4c3sc3ccccc34)nc(-c3cccc4c3c3cccc5sc6ccc7c8ccccc8n4c7c6c53)n2)cc1
InChIInChI=1S/C45H24N4S2/c1-2-11-25(12-3-1)43-46-44(48-45(47-43)32-18-8-15-29-27-14-5-7-21-35(27)51-42(29)32)31-17-9-20-34-38(31)30-16-10-22-36-39(30)40-37(50-36)24-23-28-26-13-4-6-19-33(26)49(34)41(28)40/h1-24H
InChIKeyOFVVFXIFNQNEBZ-UHFFFAOYSA-N
XLogP12.76
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.85
LogP ≤ 512.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

9-[9-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]carbazole
CID 174170327
2-(9-dibenzothiophen-4-yldibenzothiophen-4-yl)-4,6-diphenyl-1,3,5-triazine
CID 166953027
12-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-11-(2,6-diphenylphenyl)indolo[2,3-a]carbazole
CID 165165507
12-(4-dibenzothiophen-1-yl-6-dibenzothiophen-4-yl-1,3,5-triazin-2-yl)-11-phenylindolo[2,3-a]carbazole
CID 118888288
4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 122471136
2-dibenzothiophen-4-yl-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 168831660
2-dibenzothiophen-1-yl-4-dibenzothiophen-4-yl-6-(3-dibenzothiophen-1-ylphenyl)-1,3,5-triazine
CID 139305040
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
1-dibenzothiophen-4-yl-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylphenyl]carbazole
CID 164950880
2-naphtho[1,2-b][1]benzothiol-4-yl-4,6-diphenyl-1,3,5-triazine
CID 146658673
11-carbazol-9-yl-20-(4,6-diphenyl-1,3,5-triazin-2-yl)-24-azaheptacyclo[12.11.0.02,7.03,24.08,13.017,25.018,23]pentacosa-1,3,5,7,9,11,13,15,17(25),18(23),19,21-dodecaene;11-carbazol-9-yl-21-(4,6-diphenyl-1,3,5-triazin-2-yl)-24-azaheptacyclo[12.11.0.02,7.03,24.08,13.017,25.018,23]pentacosa-1,3,5,7,9,11,13,15,17(25),18(23),19,21-dodecaene;11-dibenzothiophen-4-yl-24-azaheptacyclo[12.11.0.02,7.03,24.08,13.017,25.018,23]pentacosa-1,3,5,7,9,11,13,15,17(25),18,20,22-dodecaene
CID 160869075
9-[8-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]dibenzothiophen-4-yl]carbazole
CID 169011326

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2nc(-c3cccc4c3sc3ccccc34)nc(-c3cccc4c3c3cccc5sc6ccc7c8ccccc8n4c7c6c53)n2)cc1.
What is the InChIKey of 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?
The InChIKey is OFVVFXIFNQNEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H24N4S2/c1-2-11-25(12-3-1)43-46-44(48-45(47-43)32-18-8-15-29-27-14-5-7-21-35(27)51-42(29)32)31-17-9-20-34-38(31)30-16-10-22-36-39(30)40-37(50-36)24-23-28-26-13-4-6-19-33(26)49(34)41(28)40/h1-24H.
What are the key properties of 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?
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 has a molecular weight of 684.85 g/mol, XLogP of 12.76, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169058356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).