2-dibenzothiophen-1-yl-4-dibenzothiophen-4-yl-6-[8-(9,9'-spirobi[fluorene]-1'-yl)dibenzofuran-1-yl]-1,3,5-triazine

C64H35N3OS2 — CID 166002727

IUPAC2-dibenzothiophen-1-yl-4-dibenzothiophen-4-yl-6-[8-(9,9'-spirobi[fluorene]-1'-yl)dibenzofuran-1-yl]-1,3,5-triazine
SMILESc1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2cccc(-c3ccc4oc5cccc(-c6nc(-c7cccc8c7sc7ccccc78)nc(-c7cccc8sc9ccccc9c78)n6)c5c4c3)c21
InChIInChI=1S/C64H35N3OS2/c1-6-26-49-38(15-1)39-16-2-7-27-50(39)64(49)51-28-8-3-17-40(51)42-21-11-20-37(59(42)64)36-33-34-52-48(35-36)57-45(23-13-29-53(57)68-52)61-65-62(46-24-14-32-56-58(46)44-19-5-10-31-55(44)69-56)67-63(66-61)47-25-12-22-43-41-18-4-9-30-54(41)70-60(43)47/h1-35H
InChIKeyXVPPMOKXLKKEAQ-UHFFFAOYSA-N
MW926.14 g/mol
LogP17.52
Rot. Bonds4

About 2-dibenzothiophen-1-yl-4-dibenzothiophen-4-yl-6-[8-(9,9'-spirobi[fluorene]-1'-yl)dibenzofuran-1-yl]-1,3,5-triazine

2-dibenzothiophen-1-yl-4-dibenzothiophen-4-yl-6-[8-(9,9'-spirobi[fluorene]-1'-yl)dibenzofuran-1-yl]-1,3,5-triazine (PubChem CID 166002727) has the molecular formula C64H35N3OS2 and a molecular weight of 926.14 g/mol. Its IUPAC name is 2-dibenzothiophen-1-yl-4-dibenzothiophen-4-yl-6-[8-(9,9'-spirobi[fluorene]-1'-yl)dibenzofuran-1-yl]-1,3,5-triazine.

Molecular Properties

Compound Name2-dibenzothiophen-1-yl-4-dibenzothiophen-4-yl-6-[8-(9,9'-spirobi[fluorene]-1'-yl)dibenzofuran-1-yl]-1,3,5-triazine
PubChem CID166002727
Molecular FormulaC64H35N3OS2
Molecular Weight926.14 g/mol
Exact Mass925.22
IUPAC Name2-dibenzothiophen-1-yl-4-dibenzothiophen-4-yl-6-[8-(9,9'-spirobi[fluorene]-1'-yl)dibenzofuran-1-yl]-1,3,5-triazine
SMILESc1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2cccc(-c3ccc4oc5cccc(-c6nc(-c7cccc8c7sc7ccccc78)nc(-c7cccc8sc9ccccc9c78)n6)c5c4c3)c21
InChIInChI=1S/C64H35N3OS2/c1-6-26-49-38(15-1)39-16-2-7-27-50(39)64(49)51-28-8-3-17-40(51)42-21-11-20-37(59(42)64)36-33-34-52-48(35-36)57-45(23-13-29-53(57)68-52)61-65-62(46-24-14-32-56-58(46)44-19-5-10-31-55(44)69-56)67-63(66-61)47-25-12-22-43-41-18-4-9-30-54(41)70-60(43)47/h1-35H
InChIKeyXVPPMOKXLKKEAQ-UHFFFAOYSA-N
XLogP17.52
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500926.14
LogP ≤ 517.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-dibenzothiophen-1-yl-4-phenyl-6-[8-(9,9'-spirobi[fluorene]-1'-yl)dibenzofuran-1-yl]-1,3,5-triazine
CID 156734731
2-dibenzofuran-1-yl-4-dibenzothiophen-1-yl-6-[8-[3-(9,9'-spirobi[fluorene]-1'-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
CID 166003028
2-dibenzothiophen-2-yl-4-phenyl-6-[8-(9,9'-spirobi[fluorene]-1'-yl)dibenzofuran-1-yl]-1,3,5-triazine
CID 166002402
2-dibenzofuran-2-yl-4-dibenzothiophen-1-yl-6-[8-[4-(9,9'-spirobi[fluorene]-1'-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
CID 166002766
2-dibenzofuran-4-yl-4-dibenzothiophen-1-yl-6-[8-[4-(9,9'-spirobi[fluorene]-1'-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
CID 156734840
2-dibenzothiophen-2-yl-4-(4-phenylphenyl)-6-[8-[4-(9,9'-spirobi[fluorene]-1'-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
CID 153369774
2-dibenzothiophen-2-yl-4-phenyl-6-[8-[4-(9,9'-spirobi[fluorene]-1'-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
CID 166002314
2-dibenzofuran-1-yl-4-dibenzothiophen-1-yl-6-[8-(9,9'-spirobi[fluorene]-2-yl)dibenzofuran-1-yl]-1,3,5-triazine
CID 166003162
2,4-di(dibenzothiophen-1-yl)-6-[8-[4-(9,9'-spirobi[fluorene]-3-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
CID 153369265
2,4-di(dibenzothiophen-1-yl)-6-[8-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
CID 156734762
2,4-di(dibenzothiophen-1-yl)-6-[8-[3-(9,9-dimethylfluoren-1-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
CID 166002362
2-dibenzofuran-2-yl-4-dibenzothiophen-1-yl-6-[8-(9,9'-spirobi[fluorene]-4'-yl)dibenzofuran-1-yl]-1,3,5-triazine
CID 156734870

Frequently Asked Questions

What is the IUPAC name of 2-dibenzothiophen-1-yl-4-dibenzothiophen-4-yl-6-[8-(9,9'-spirobi[fluorene]-1'-yl)dibenzofuran-1-yl]-1,3,5-triazine?
The IUPAC name of 2-dibenzothiophen-1-yl-4-dibenzothiophen-4-yl-6-[8-(9,9'-spirobi[fluorene]-1'-yl)dibenzofuran-1-yl]-1,3,5-triazine (CID 166002727) is 2-dibenzothiophen-1-yl-4-dibenzothiophen-4-yl-6-[8-(9,9'-spirobi[fluorene]-1'-yl)dibenzofuran-1-yl]-1,3,5-triazine.
What is the SMILES notation for 2-dibenzothiophen-1-yl-4-dibenzothiophen-4-yl-6-[8-(9,9'-spirobi[fluorene]-1'-yl)dibenzofuran-1-yl]-1,3,5-triazine?
The canonical SMILES for 2-dibenzothiophen-1-yl-4-dibenzothiophen-4-yl-6-[8-(9,9'-spirobi[fluorene]-1'-yl)dibenzofuran-1-yl]-1,3,5-triazine is c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2cccc(-c3ccc4oc5cccc(-c6nc(-c7cccc8c7sc7ccccc78)nc(-c7cccc8sc9ccccc9c78)n6)c5c4c3)c21.
What is the InChIKey of 2-dibenzothiophen-1-yl-4-dibenzothiophen-4-yl-6-[8-(9,9'-spirobi[fluorene]-1'-yl)dibenzofuran-1-yl]-1,3,5-triazine?
The InChIKey is XVPPMOKXLKKEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H35N3OS2/c1-6-26-49-38(15-1)39-16-2-7-27-50(39)64(49)51-28-8-3-17-40(51)42-21-11-20-37(59(42)64)36-33-34-52-48(35-36)57-45(23-13-29-53(57)68-52)61-65-62(46-24-14-32-56-58(46)44-19-5-10-31-55(44)69-56)67-63(66-61)47-25-12-22-43-41-18-4-9-30-54(41)70-60(43)47/h1-35H.
What are the key properties of 2-dibenzothiophen-1-yl-4-dibenzothiophen-4-yl-6-[8-(9,9'-spirobi[fluorene]-1'-yl)dibenzofuran-1-yl]-1,3,5-triazine?
2-dibenzothiophen-1-yl-4-dibenzothiophen-4-yl-6-[8-(9,9'-spirobi[fluorene]-1'-yl)dibenzofuran-1-yl]-1,3,5-triazine has a molecular weight of 926.14 g/mol, XLogP of 17.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzothiophen-1-yl-4-dibenzothiophen-4-yl-6-[8-(9,9'-spirobi[fluorene]-1'-yl)dibenzofuran-1-yl]-1,3,5-triazine is sourced from PubChem (CID 166002727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).