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

C70H41N3OS — CID 156734614

IUPAC2-dibenzothiophen-1-yl-4-(2-phenylphenyl)-6-[8-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
SMILESc1ccc(-c2ccccc2-c2nc(-c3cccc4oc5ccc(-c6ccc(-c7ccc8c(c7)C7(c9ccccc9-c9ccccc97)c7ccccc7-8)cc6)cc5c34)nc(-c3cccc4sc5ccccc5c34)n2)cc1
InChIInChI=1S/C70H41N3OS/c1-2-16-44(17-3-1)47-18-4-5-22-52(47)67-71-68(73-69(72-67)55-25-15-31-64-66(55)53-23-9-13-30-63(53)75-64)54-24-14-29-62-65(54)56-40-45(37-39-61(56)74-62)42-32-34-43(35-33-42)46-36-38-51-50-21-8-12-28-59(50)70(60(51)41-46)57-26-10-6-19-48(57)49-20-7-11-27-58(49)70/h1-41H
InChIKeyKHRICKYOZVEFHV-UHFFFAOYSA-N
MW972.18 g/mol
LogP18.48
Rot. Bonds6

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

2-dibenzothiophen-1-yl-4-(2-phenylphenyl)-6-[8-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine (PubChem CID 156734614) has the molecular formula C70H41N3OS and a molecular weight of 972.18 g/mol. Its IUPAC name is 2-dibenzothiophen-1-yl-4-(2-phenylphenyl)-6-[8-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine.

Molecular Properties

Compound Name2-dibenzothiophen-1-yl-4-(2-phenylphenyl)-6-[8-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
PubChem CID156734614
Molecular FormulaC70H41N3OS
Molecular Weight972.18 g/mol
Exact Mass971.30
IUPAC Name2-dibenzothiophen-1-yl-4-(2-phenylphenyl)-6-[8-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
SMILESc1ccc(-c2ccccc2-c2nc(-c3cccc4oc5ccc(-c6ccc(-c7ccc8c(c7)C7(c9ccccc9-c9ccccc97)c7ccccc7-8)cc6)cc5c34)nc(-c3cccc4sc5ccccc5c34)n2)cc1
InChIInChI=1S/C70H41N3OS/c1-2-16-44(17-3-1)47-18-4-5-22-52(47)67-71-68(73-69(72-67)55-25-15-31-64-66(55)53-23-9-13-30-63(53)75-64)54-24-14-29-62-65(54)56-40-45(37-39-61(56)74-62)42-32-34-43(35-33-42)46-36-38-51-50-21-8-12-28-59(50)70(60(51)41-46)57-26-10-6-19-48(57)49-20-7-11-27-58(49)70/h1-41H
InChIKeyKHRICKYOZVEFHV-UHFFFAOYSA-N
XLogP18.48
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500972.18
LogP ≤ 518.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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-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-dibenzofuran-3-yl-4-dibenzothiophen-1-yl-6-[8-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
CID 166002415
2,4-di(dibenzothiophen-1-yl)-6-[8-[4-(9,9-diphenylfluoren-2-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
CID 166002565
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-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
CID 156734754
2-dibenzothiophen-1-yl-4-(3-phenylphenyl)-6-[8-(9,9'-spirobi[fluorene]-3-yl)dibenzofuran-1-yl]-1,3,5-triazine
CID 166003018
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-dibenzothiophen-1-yl-4-dibenzothiophen-3-yl-6-[8-(9,9-diphenylfluoren-2-yl)dibenzofuran-1-yl]-1,3,5-triazine
CID 153369668
2-dibenzofuran-4-yl-4-dibenzothiophen-1-yl-6-[8-[3-(9,9'-spirobi[fluorene]-3-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
CID 153369212
2-dibenzofuran-1-yl-4-(4-phenylphenyl)-6-[8-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
CID 166002722
2-dibenzofuran-1-yl-4-(3-phenylphenyl)-6-[8-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
CID 156734578

Frequently Asked Questions

What is the IUPAC name of 2-dibenzothiophen-1-yl-4-(2-phenylphenyl)-6-[8-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine?
The IUPAC name of 2-dibenzothiophen-1-yl-4-(2-phenylphenyl)-6-[8-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine (CID 156734614) is 2-dibenzothiophen-1-yl-4-(2-phenylphenyl)-6-[8-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine.
What is the SMILES notation for 2-dibenzothiophen-1-yl-4-(2-phenylphenyl)-6-[8-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine?
The canonical SMILES for 2-dibenzothiophen-1-yl-4-(2-phenylphenyl)-6-[8-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine is c1ccc(-c2ccccc2-c2nc(-c3cccc4oc5ccc(-c6ccc(-c7ccc8c(c7)C7(c9ccccc9-c9ccccc97)c7ccccc7-8)cc6)cc5c34)nc(-c3cccc4sc5ccccc5c34)n2)cc1.
What is the InChIKey of 2-dibenzothiophen-1-yl-4-(2-phenylphenyl)-6-[8-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine?
The InChIKey is KHRICKYOZVEFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H41N3OS/c1-2-16-44(17-3-1)47-18-4-5-22-52(47)67-71-68(73-69(72-67)55-25-15-31-64-66(55)53-23-9-13-30-63(53)75-64)54-24-14-29-62-65(54)56-40-45(37-39-61(56)74-62)42-32-34-43(35-33-42)46-36-38-51-50-21-8-12-28-59(50)70(60(51)41-46)57-26-10-6-19-48(57)49-20-7-11-27-58(49)70/h1-41H.
What are the key properties of 2-dibenzothiophen-1-yl-4-(2-phenylphenyl)-6-[8-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine?
2-dibenzothiophen-1-yl-4-(2-phenylphenyl)-6-[8-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine has a molecular weight of 972.18 g/mol, XLogP of 18.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzothiophen-1-yl-4-(2-phenylphenyl)-6-[8-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine is sourced from PubChem (CID 156734614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).