12-[4-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2,3,5,6-tetradeuteriophenyl]-[1]benzothiolo[2,3-a]carbazole;2-chloro-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine;12-[2,3,5,6-tetradeuterio-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole

C84H60BClN8O2S2 — CID 165055898

IUPAC12-[4-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2,3,5,6-tetradeuteriophenyl]-[1]benzothiolo[2,3-a]carbazole;2-chloro-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine;12-[2,3,5,6-tetradeuterio-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole
SMILES[2H]c1c([2H])c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c([2H])c([2H])c1B1OC(C)(C)C(C)(C)O1.[2H]c1c([2H])c([2H])c(-c2nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])nc(-c3c([2H])c([2H])c(-n4c5ccccc5c5ccc6c7ccccc7sc6c54)c([2H])c3[2H])n2)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(-c2nc(Cl)nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])n2)c([2H])c1[2H]
InChIInChI=1S/C39H24N4S.C30H26BNO2S.C15H10ClN3/c1-3-11-25(12-4-1)37-40-38(26-13-5-2-6-14-26)42-39(41-37)27-19-21-28(22-20-27)43-33-17-9-7-15-29(33)31-23-24-32-30-16-8-10-18-34(30)44-36(32)35(31)43;1-29(2)30(3,4)34-31(33-29)19-13-15-20(16-14-19)32-25-11-7-5-9-21(25)23-17-18-24-22-10-6-8-12-26(22)35-28(24)27(23)32;16-15-18-13(11-7-3-1-4-8-11)17-14(19-15)12-9-5-2-6-10-12/h1-24H;5-18H,1-4H3;1-10H/i1D,2D,3D,4D,5D,6D,11D,12D,13D,14D,19D,20D,21D,22D;13D,14D,15D,16D;1D,2D,3D,4D,5D,6D,7D,8D,9D,10D
InChIKeyQKINVORYPZGJMZ-BMAVZJHQSA-N
MW1352.03 g/mol
LogP21.65
Rot. Bonds8

About 12-[4-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2,3,5,6-tetradeuteriophenyl]-[1]benzothiolo[2,3-a]carbazole;2-chloro-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine;12-[2,3,5,6-tetradeuterio-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole

12-[4-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2,3,5,6-tetradeuteriophenyl]-[1]benzothiolo[2,3-a]carbazole;2-chloro-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine;12-[2,3,5,6-tetradeuterio-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole (PubChem CID 165055898) has the molecular formula C84H60BClN8O2S2 and a molecular weight of 1352.03 g/mol. Its IUPAC name is 12-[4-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2,3,5,6-tetradeuteriophenyl]-[1]benzothiolo[2,3-a]carbazole;2-chloro-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine;12-[2,3,5,6-tetradeuterio-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

Compound Name12-[4-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2,3,5,6-tetradeuteriophenyl]-[1]benzothiolo[2,3-a]carbazole;2-chloro-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine;12-[2,3,5,6-tetradeuterio-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole
PubChem CID165055898
Molecular FormulaC84H60BClN8O2S2
Molecular Weight1352.03 g/mol
Exact Mass1350.58
IUPAC Name12-[4-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2,3,5,6-tetradeuteriophenyl]-[1]benzothiolo[2,3-a]carbazole;2-chloro-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine;12-[2,3,5,6-tetradeuterio-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole
SMILES[2H]c1c([2H])c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c([2H])c([2H])c1B1OC(C)(C)C(C)(C)O1.[2H]c1c([2H])c([2H])c(-c2nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])nc(-c3c([2H])c([2H])c(-n4c5ccccc5c5ccc6c7ccccc7sc6c54)c([2H])c3[2H])n2)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(-c2nc(Cl)nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])n2)c([2H])c1[2H]
InChIInChI=1S/C39H24N4S.C30H26BNO2S.C15H10ClN3/c1-3-11-25(12-4-1)37-40-38(26-13-5-2-6-14-26)42-39(41-37)27-19-21-28(22-20-27)43-33-17-9-7-15-29(33)31-23-24-32-30-16-8-10-18-34(30)44-36(32)35(31)43;1-29(2)30(3,4)34-31(33-29)19-13-15-20(16-14-19)32-25-11-7-5-9-21(25)23-17-18-24-22-10-6-8-12-26(22)35-28(24)27(23)32;16-15-18-13(11-7-3-1-4-8-11)17-14(19-15)12-9-5-2-6-10-12/h1-24H;5-18H,1-4H3;1-10H/i1D,2D,3D,4D,5D,6D,11D,12D,13D,14D,19D,20D,21D,22D;13D,14D,15D,16D;1D,2D,3D,4D,5D,6D,7D,8D,9D,10D
InChIKeyQKINVORYPZGJMZ-BMAVZJHQSA-N
XLogP21.65
TPSA105.66 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001352.03
LogP ≤ 521.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 12-[4-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2,3,5,6-tetradeuteriophenyl]-[1]benzothiolo[2,3-a]carbazole;2-chloro-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine;12-[2,3,5,6-tetradeuterio-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole with MolForge

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Related Compounds

12-(4-bromo-2,3,5,6-tetradeuteriophenyl)-[1]benzothiolo[2,3-a]carbazole;methane;12-[2,3,5,6-tetradeuterio-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 165099462
12-[7-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-[1]benzothiolo[2,3-a]carbazole
CID 165165954
7-[4-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2,3,5,6-tetradeuteriophenyl]-[1]benzothiolo[2,3-b]carbazole;7-[2,3,5,6-tetradeuterio-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-b]carbazole
CID 157289535
12-[4-dibenzothiophen-3-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-11-phenylindolo[2,3-a]carbazole
CID 162424989
5,6-dideuterio-12-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazin-2-yl]-11-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]indolo[2,3-a]carbazole
CID 171752177
9-[7-[4-dibenzothiophen-4-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]carbazole
CID 158219453
12-[3-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]-5-phenylphenyl]-[1]benzothiolo[2,3-a]carbazole
CID 154946566
12-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-11-phenylindolo[2,3-a]carbazole
CID 164847563
7-[4-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-b]carbazole
CID 157289534
9-[8-[4-dibenzothiophen-2-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]carbazole
CID 159030774
12-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-11-[4-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]indolo[2,3-a]carbazole
CID 169037360
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

Frequently Asked Questions

What is the IUPAC name of 12-[4-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2,3,5,6-tetradeuteriophenyl]-[1]benzothiolo[2,3-a]carbazole;2-chloro-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine;12-[2,3,5,6-tetradeuterio-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole?
The IUPAC name of 12-[4-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2,3,5,6-tetradeuteriophenyl]-[1]benzothiolo[2,3-a]carbazole;2-chloro-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine;12-[2,3,5,6-tetradeuterio-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole (CID 165055898) is 12-[4-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2,3,5,6-tetradeuteriophenyl]-[1]benzothiolo[2,3-a]carbazole;2-chloro-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine;12-[2,3,5,6-tetradeuterio-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole.
What is the SMILES notation for 12-[4-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2,3,5,6-tetradeuteriophenyl]-[1]benzothiolo[2,3-a]carbazole;2-chloro-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine;12-[2,3,5,6-tetradeuterio-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole?
The canonical SMILES for 12-[4-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2,3,5,6-tetradeuteriophenyl]-[1]benzothiolo[2,3-a]carbazole;2-chloro-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine;12-[2,3,5,6-tetradeuterio-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole is [2H]c1c([2H])c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c([2H])c([2H])c1B1OC(C)(C)C(C)(C)O1.[2H]c1c([2H])c([2H])c(-c2nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])nc(-c3c([2H])c([2H])c(-n4c5ccccc5c5ccc6c7ccccc7sc6c54)c([2H])c3[2H])n2)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(-c2nc(Cl)nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])n2)c([2H])c1[2H].
What is the InChIKey of 12-[4-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2,3,5,6-tetradeuteriophenyl]-[1]benzothiolo[2,3-a]carbazole;2-chloro-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine;12-[2,3,5,6-tetradeuterio-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole?
The InChIKey is QKINVORYPZGJMZ-BMAVZJHQSA-N. The full InChI is InChI=1S/C39H24N4S.C30H26BNO2S.C15H10ClN3/c1-3-11-25(12-4-1)37-40-38(26-13-5-2-6-14-26)42-39(41-37)27-19-21-28(22-20-27)43-33-17-9-7-15-29(33)31-23-24-32-30-16-8-10-18-34(30)44-36(32)35(31)43;1-29(2)30(3,4)34-31(33-29)19-13-15-20(16-14-19)32-25-11-7-5-9-21(25)23-17-18-24-22-10-6-8-12-26(22)35-28(24)27(23)32;16-15-18-13(11-7-3-1-4-8-11)17-14(19-15)12-9-5-2-6-10-12/h1-24H;5-18H,1-4H3;1-10H/i1D,2D,3D,4D,5D,6D,11D,12D,13D,14D,19D,20D,21D,22D;13D,14D,15D,16D;1D,2D,3D,4D,5D,6D,7D,8D,9D,10D.
What are the key properties of 12-[4-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2,3,5,6-tetradeuteriophenyl]-[1]benzothiolo[2,3-a]carbazole;2-chloro-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine;12-[2,3,5,6-tetradeuterio-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole?
12-[4-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2,3,5,6-tetradeuteriophenyl]-[1]benzothiolo[2,3-a]carbazole;2-chloro-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine;12-[2,3,5,6-tetradeuterio-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole has a molecular weight of 1352.03 g/mol, XLogP of 21.65, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2,3,5,6-tetradeuteriophenyl]-[1]benzothiolo[2,3-a]carbazole;2-chloro-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine;12-[2,3,5,6-tetradeuterio-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 165055898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).