2-chloro-4-dibenzothiophen-4-yl-6-(9,9-diphenylfluoren-4-yl)-1,3,5-triazine;dibenzothiophen-4-ylboronic acid;2,4-dichloro-6-(9,9-diphenylfluoren-4-yl)-1,3,5-triazine

C80H50BCl3N6O2S2 — CID 167574374

IUPAC2-chloro-4-dibenzothiophen-4-yl-6-(9,9-diphenylfluoren-4-yl)-1,3,5-triazine;dibenzothiophen-4-ylboronic acid;2,4-dichloro-6-(9,9-diphenylfluoren-4-yl)-1,3,5-triazine
SMILESClc1nc(-c2cccc3c2-c2ccccc2C3(c2ccccc2)c2ccccc2)nc(-c2cccc3c2sc2ccccc23)n1.Clc1nc(Cl)nc(-c2cccc3c2-c2ccccc2C3(c2ccccc2)c2ccccc2)n1.OB(O)c1cccc2c1sc1ccccc12
InChIInChI=1S/C40H24ClN3S.C28H17Cl2N3.C12H9BO2S/c41-39-43-37(42-38(44-39)31-21-11-19-28-27-17-8-10-24-34(27)45-36(28)31)30-20-12-23-33-35(30)29-18-7-9-22-32(29)40(33,25-13-3-1-4-14-25)26-15-5-2-6-16-26;29-26-31-25(32-27(30)33-26)21-15-9-17-23-24(21)20-14-7-8-16-22(20)28(23,18-10-3-1-4-11-18)19-12-5-2-6-13-19;14-13(15)10-6-3-5-9-8-4-1-2-7-11(8)16-12(9)10/h1-24H;1-17H;1-7,14-15H
InChIKeyGIDLNNKEYOIJBZ-UHFFFAOYSA-N
MW1308.62 g/mol
LogP19.53
Rot. Bonds8

About 2-chloro-4-dibenzothiophen-4-yl-6-(9,9-diphenylfluoren-4-yl)-1,3,5-triazine;dibenzothiophen-4-ylboronic acid;2,4-dichloro-6-(9,9-diphenylfluoren-4-yl)-1,3,5-triazine

2-chloro-4-dibenzothiophen-4-yl-6-(9,9-diphenylfluoren-4-yl)-1,3,5-triazine;dibenzothiophen-4-ylboronic acid;2,4-dichloro-6-(9,9-diphenylfluoren-4-yl)-1,3,5-triazine (PubChem CID 167574374) has the molecular formula C80H50BCl3N6O2S2 and a molecular weight of 1308.62 g/mol. Its IUPAC name is 2-chloro-4-dibenzothiophen-4-yl-6-(9,9-diphenylfluoren-4-yl)-1,3,5-triazine;dibenzothiophen-4-ylboronic acid;2,4-dichloro-6-(9,9-diphenylfluoren-4-yl)-1,3,5-triazine.

Molecular Properties

Compound Name2-chloro-4-dibenzothiophen-4-yl-6-(9,9-diphenylfluoren-4-yl)-1,3,5-triazine;dibenzothiophen-4-ylboronic acid;2,4-dichloro-6-(9,9-diphenylfluoren-4-yl)-1,3,5-triazine
PubChem CID167574374
Molecular FormulaC80H50BCl3N6O2S2
Molecular Weight1308.62 g/mol
Exact Mass1306.26
IUPAC Name2-chloro-4-dibenzothiophen-4-yl-6-(9,9-diphenylfluoren-4-yl)-1,3,5-triazine;dibenzothiophen-4-ylboronic acid;2,4-dichloro-6-(9,9-diphenylfluoren-4-yl)-1,3,5-triazine
SMILESClc1nc(-c2cccc3c2-c2ccccc2C3(c2ccccc2)c2ccccc2)nc(-c2cccc3c2sc2ccccc23)n1.Clc1nc(Cl)nc(-c2cccc3c2-c2ccccc2C3(c2ccccc2)c2ccccc2)n1.OB(O)c1cccc2c1sc1ccccc12
InChIInChI=1S/C40H24ClN3S.C28H17Cl2N3.C12H9BO2S/c41-39-43-37(42-38(44-39)31-21-11-19-28-27-17-8-10-24-34(27)45-36(28)31)30-20-12-23-33-35(30)29-18-7-9-22-32(29)40(33,25-13-3-1-4-14-25)26-15-5-2-6-16-26;29-26-31-25(32-27(30)33-26)21-15-9-17-23-24(21)20-14-7-8-16-22(20)28(23,18-10-3-1-4-11-18)19-12-5-2-6-13-19;14-13(15)10-6-3-5-9-8-4-1-2-7-11(8)16-12(9)10/h1-24H;1-17H;1-7,14-15H
InChIKeyGIDLNNKEYOIJBZ-UHFFFAOYSA-N
XLogP19.53
TPSA117.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001308.62
LogP ≤ 519.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-chloro-4-dibenzothiophen-4-yl-6-(9,9-diphenylfluoren-4-yl)-1,3,5-triazine;dibenzothiophen-4-ylboronic acid;2,4-dichloro-6-(9,9-diphenylfluoren-4-yl)-1,3,5-triazine with MolForge

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Related Compounds

9-[2-[4-dibenzothiophen-4-yl-6-(9,9-diphenylfluoren-4-yl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 167276198
2,4-di(dibenzothiophen-4-yl)-6-(9,9-diphenylfluoren-4-yl)pyrimidine
CID 167349336
2-dibenzofuran-1-yl-4-dibenzothiophen-4-yl-6-(9,9-diphenylfluoren-4-yl)-1,3,5-triazine
CID 167349773
2-chloro-4-(9,9-diphenylfluoren-4-yl)-6-phenyl-1,3,5-triazine;2-(4-dibenzothiophen-4-ylphenyl)-4-(9,9-diphenylfluoren-4-yl)-6-phenyl-1,3,5-triazine;2-(4-dibenzothiophen-4-ylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane
CID 167705819
2-dibenzothiophen-4-yl-4-[2-(4-phenylphenyl)phenyl]-6-(7,9,9-triphenylfluoren-4-yl)-1,3,5-triazine
CID 167349621
2-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-4-(9,9-diphenylfluoren-4-yl)-6-phenyl-1,3,5-triazine
CID 166024873
2-dibenzothiophen-4-yl-4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-(9,9-diphenylfluoren-4-yl)-1,3,5-triazine
CID 163760786
2-(4-dibenzothiophen-4-ylphenyl)-4-(9,9-diphenylfluoren-4-yl)-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazine;2-(4-dibenzothiophen-4-ylphenyl)-4-(9,9-diphenylfluoren-4-yl)-6-(2-phenylphenyl)-1,3,5-triazine;2-(4-dibenzothiophen-4-ylphenyl)-4-(4-phenylphenyl)-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazine
CID 167638600
4-dibenzothiophen-4-yl-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine
CID 171603284
CID 167609478
CID 167609478
2-(3-dibenzothiophen-4-ylphenyl)-4-(9,9-diphenylfluoren-4-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine
CID 166024821
2-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-4-(2-phenylphenyl)-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazine
CID 166024922

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-dibenzothiophen-4-yl-6-(9,9-diphenylfluoren-4-yl)-1,3,5-triazine;dibenzothiophen-4-ylboronic acid;2,4-dichloro-6-(9,9-diphenylfluoren-4-yl)-1,3,5-triazine?
The IUPAC name of 2-chloro-4-dibenzothiophen-4-yl-6-(9,9-diphenylfluoren-4-yl)-1,3,5-triazine;dibenzothiophen-4-ylboronic acid;2,4-dichloro-6-(9,9-diphenylfluoren-4-yl)-1,3,5-triazine (CID 167574374) is 2-chloro-4-dibenzothiophen-4-yl-6-(9,9-diphenylfluoren-4-yl)-1,3,5-triazine;dibenzothiophen-4-ylboronic acid;2,4-dichloro-6-(9,9-diphenylfluoren-4-yl)-1,3,5-triazine.
What is the SMILES notation for 2-chloro-4-dibenzothiophen-4-yl-6-(9,9-diphenylfluoren-4-yl)-1,3,5-triazine;dibenzothiophen-4-ylboronic acid;2,4-dichloro-6-(9,9-diphenylfluoren-4-yl)-1,3,5-triazine?
The canonical SMILES for 2-chloro-4-dibenzothiophen-4-yl-6-(9,9-diphenylfluoren-4-yl)-1,3,5-triazine;dibenzothiophen-4-ylboronic acid;2,4-dichloro-6-(9,9-diphenylfluoren-4-yl)-1,3,5-triazine is Clc1nc(-c2cccc3c2-c2ccccc2C3(c2ccccc2)c2ccccc2)nc(-c2cccc3c2sc2ccccc23)n1.Clc1nc(Cl)nc(-c2cccc3c2-c2ccccc2C3(c2ccccc2)c2ccccc2)n1.OB(O)c1cccc2c1sc1ccccc12.
What is the InChIKey of 2-chloro-4-dibenzothiophen-4-yl-6-(9,9-diphenylfluoren-4-yl)-1,3,5-triazine;dibenzothiophen-4-ylboronic acid;2,4-dichloro-6-(9,9-diphenylfluoren-4-yl)-1,3,5-triazine?
The InChIKey is GIDLNNKEYOIJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24ClN3S.C28H17Cl2N3.C12H9BO2S/c41-39-43-37(42-38(44-39)31-21-11-19-28-27-17-8-10-24-34(27)45-36(28)31)30-20-12-23-33-35(30)29-18-7-9-22-32(29)40(33,25-13-3-1-4-14-25)26-15-5-2-6-16-26;29-26-31-25(32-27(30)33-26)21-15-9-17-23-24(21)20-14-7-8-16-22(20)28(23,18-10-3-1-4-11-18)19-12-5-2-6-13-19;14-13(15)10-6-3-5-9-8-4-1-2-7-11(8)16-12(9)10/h1-24H;1-17H;1-7,14-15H.
What are the key properties of 2-chloro-4-dibenzothiophen-4-yl-6-(9,9-diphenylfluoren-4-yl)-1,3,5-triazine;dibenzothiophen-4-ylboronic acid;2,4-dichloro-6-(9,9-diphenylfluoren-4-yl)-1,3,5-triazine?
2-chloro-4-dibenzothiophen-4-yl-6-(9,9-diphenylfluoren-4-yl)-1,3,5-triazine;dibenzothiophen-4-ylboronic acid;2,4-dichloro-6-(9,9-diphenylfluoren-4-yl)-1,3,5-triazine has a molecular weight of 1308.62 g/mol, XLogP of 19.53, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-dibenzothiophen-4-yl-6-(9,9-diphenylfluoren-4-yl)-1,3,5-triazine;dibenzothiophen-4-ylboronic acid;2,4-dichloro-6-(9,9-diphenylfluoren-4-yl)-1,3,5-triazine is sourced from PubChem (CID 167574374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).