2,4-di(dibenzofuran-4-yl)-6-(7'-dibenzothiophen-4-ylspiro[adamantane-2,9'-fluorene]-3'-yl)-1,3,5-triazine

C61H41N3O2S — CID 168803803

IUPAC2,4-di(dibenzofuran-4-yl)-6-(7'-dibenzothiophen-4-ylspiro[adamantane-2,9'-fluorene]-3'-yl)-1,3,5-triazine
SMILESc1ccc2c(c1)oc1c(-c3nc(-c4ccc5c(c4)-c4ccc(-c6cccc7c6sc6ccccc67)cc4C54C5CC6CC(C5)CC4C6)nc(-c4cccc5c4oc4ccccc45)n3)cccc12
InChIInChI=1S/C61H41N3O2S/c1-4-19-52-41(10-1)44-14-8-17-47(55(44)65-52)59-62-58(63-60(64-59)48-18-9-15-45-42-11-2-5-20-53(42)66-56(45)48)36-23-25-50-49(31-36)40-24-22-35(39-13-7-16-46-43-12-3-6-21-54(43)67-57(39)46)32-51(40)61(50)37-27-33-26-34(29-37)30-38(61)28-33/h1-25,31-34,37-38H,26-30H2
InChIKeyIMEWRUYMQKDJFD-UHFFFAOYSA-N
MW880.09 g/mol
LogP16.43
Rot. Bonds4

About 2,4-di(dibenzofuran-4-yl)-6-(7'-dibenzothiophen-4-ylspiro[adamantane-2,9'-fluorene]-3'-yl)-1,3,5-triazine

2,4-di(dibenzofuran-4-yl)-6-(7'-dibenzothiophen-4-ylspiro[adamantane-2,9'-fluorene]-3'-yl)-1,3,5-triazine (PubChem CID 168803803) has the molecular formula C61H41N3O2S and a molecular weight of 880.09 g/mol. Its IUPAC name is 2,4-di(dibenzofuran-4-yl)-6-(7'-dibenzothiophen-4-ylspiro[adamantane-2,9'-fluorene]-3'-yl)-1,3,5-triazine.

Molecular Properties

Compound Name2,4-di(dibenzofuran-4-yl)-6-(7'-dibenzothiophen-4-ylspiro[adamantane-2,9'-fluorene]-3'-yl)-1,3,5-triazine
PubChem CID168803803
Molecular FormulaC61H41N3O2S
Molecular Weight880.09 g/mol
Exact Mass879.29
IUPAC Name2,4-di(dibenzofuran-4-yl)-6-(7'-dibenzothiophen-4-ylspiro[adamantane-2,9'-fluorene]-3'-yl)-1,3,5-triazine
SMILESc1ccc2c(c1)oc1c(-c3nc(-c4ccc5c(c4)-c4ccc(-c6cccc7c6sc6ccccc67)cc4C54C5CC6CC(C5)CC4C6)nc(-c4cccc5c4oc4ccccc45)n3)cccc12
InChIInChI=1S/C61H41N3O2S/c1-4-19-52-41(10-1)44-14-8-17-47(55(44)65-52)59-62-58(63-60(64-59)48-18-9-15-45-42-11-2-5-20-53(42)66-56(45)48)36-23-25-50-49(31-36)40-24-22-35(39-13-7-16-46-43-12-3-6-21-54(43)67-57(39)46)32-51(40)61(50)37-27-33-26-34(29-37)30-38(61)28-33/h1-25,31-34,37-38H,26-30H2
InChIKeyIMEWRUYMQKDJFD-UHFFFAOYSA-N
XLogP16.43
TPSA64.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500880.09
LogP ≤ 516.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-spiro[adamantane-2,11'-benzo[b]fluorene]-2'-yl-1,3,5-triazine
CID 167353856
2-dibenzofuran-2-yl-4-(7'-dibenzofuran-4-ylspiro[adamantane-2,9'-fluorene]-4'-yl)-6-dibenzothiophen-2-yl-1,3,5-triazine
CID 168803784
7'-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,5'-indeno[1,2-b]pyridine]
CID 167268672
2-dibenzofuran-1-yl-4-dibenzofuran-4-yl-6-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-yl-1,3,5-triazine
CID 167353713
2-(6'-dibenzothiophen-2-ylspiro[adamantane-2,9'-fluorene]-2'-yl)-4,6-dinaphthalen-1-yl-1,3,5-triazine
CID 168803884
12'-[3-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,7'-indeno[1,2-a]carbazole];12'-(6-dibenzothiophen-4-ylnaphthalen-2-yl)spiro[adamantane-2,7'-indeno[1,2-a]carbazole];12'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,7'-indeno[1,2-a]carbazole]
CID 165073763
2-(4-dibenzofuran-4-ylphenyl)-4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazine
CID 130288940
2-[4-(1-adamantyl)phenyl]-4-dibenzofuran-4-yl-6-dibenzothiophen-4-yl-1,3,5-triazine
CID 169054853
7'-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-indeno[2,1-b]pyridine]
CID 167268464
8'-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,5'-indeno[1,2-c]pyridine]
CID 167268572
2-[4-(6'-dibenzofuran-4-ylspiro[adamantane-2,9'-fluorene]-3'-yl)phenyl]dibenzofuran
CID 168803731
2-[3-dibenzofuran-2-yl-5-[6-[7-[3-[4-dibenzothiophen-4-yl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-5-(9,9-dimethylfluoren-2-yl)phenyl]-9,9-dimethylfluoren-3-yl]dibenzofuran-2-yl]phenyl]-4-dibenzothiophen-4-yl-6-(2-phenylphenyl)-1,3,5-triazine
CID 167197027

Frequently Asked Questions

What is the IUPAC name of 2,4-di(dibenzofuran-4-yl)-6-(7'-dibenzothiophen-4-ylspiro[adamantane-2,9'-fluorene]-3'-yl)-1,3,5-triazine?
The IUPAC name of 2,4-di(dibenzofuran-4-yl)-6-(7'-dibenzothiophen-4-ylspiro[adamantane-2,9'-fluorene]-3'-yl)-1,3,5-triazine (CID 168803803) is 2,4-di(dibenzofuran-4-yl)-6-(7'-dibenzothiophen-4-ylspiro[adamantane-2,9'-fluorene]-3'-yl)-1,3,5-triazine.
What is the SMILES notation for 2,4-di(dibenzofuran-4-yl)-6-(7'-dibenzothiophen-4-ylspiro[adamantane-2,9'-fluorene]-3'-yl)-1,3,5-triazine?
The canonical SMILES for 2,4-di(dibenzofuran-4-yl)-6-(7'-dibenzothiophen-4-ylspiro[adamantane-2,9'-fluorene]-3'-yl)-1,3,5-triazine is c1ccc2c(c1)oc1c(-c3nc(-c4ccc5c(c4)-c4ccc(-c6cccc7c6sc6ccccc67)cc4C54C5CC6CC(C5)CC4C6)nc(-c4cccc5c4oc4ccccc45)n3)cccc12.
What is the InChIKey of 2,4-di(dibenzofuran-4-yl)-6-(7'-dibenzothiophen-4-ylspiro[adamantane-2,9'-fluorene]-3'-yl)-1,3,5-triazine?
The InChIKey is IMEWRUYMQKDJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H41N3O2S/c1-4-19-52-41(10-1)44-14-8-17-47(55(44)65-52)59-62-58(63-60(64-59)48-18-9-15-45-42-11-2-5-20-53(42)66-56(45)48)36-23-25-50-49(31-36)40-24-22-35(39-13-7-16-46-43-12-3-6-21-54(43)67-57(39)46)32-51(40)61(50)37-27-33-26-34(29-37)30-38(61)28-33/h1-25,31-34,37-38H,26-30H2.
What are the key properties of 2,4-di(dibenzofuran-4-yl)-6-(7'-dibenzothiophen-4-ylspiro[adamantane-2,9'-fluorene]-3'-yl)-1,3,5-triazine?
2,4-di(dibenzofuran-4-yl)-6-(7'-dibenzothiophen-4-ylspiro[adamantane-2,9'-fluorene]-3'-yl)-1,3,5-triazine has a molecular weight of 880.09 g/mol, XLogP of 16.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-di(dibenzofuran-4-yl)-6-(7'-dibenzothiophen-4-ylspiro[adamantane-2,9'-fluorene]-3'-yl)-1,3,5-triazine is sourced from PubChem (CID 168803803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).