2-(3-dibenzothiophen-2-yl-5-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)-4,6-diphenyl-1,3,5-triazine

C55H41N3S — CID 147755440

IUPAC2-(3-dibenzothiophen-2-yl-5-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)-4,6-diphenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccc5c(c4)C4(c6ccccc6-5)C5CC6CC(C5)CC4C6)cc(-c4ccc5sc6ccccc6c5c4)c3)n2)cc1
InChIInChI=1S/C55H41N3S/c1-3-11-35(12-4-1)52-56-53(36-13-5-2-6-14-36)58-54(57-52)41-29-39(37-20-22-51-47(31-37)46-16-8-10-18-50(46)59-51)28-40(30-41)38-19-21-45-44-15-7-9-17-48(44)55(49(45)32-38)42-24-33-23-34(26-42)27-43(55)25-33/h1-22,28-34,42-43H,23-27H2
InChIKeyHDAGMQMXUUFSCT-UHFFFAOYSA-N
MW776.02 g/mol
LogP14.30
Rot. Bonds5

About 2-(3-dibenzothiophen-2-yl-5-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)-4,6-diphenyl-1,3,5-triazine

2-(3-dibenzothiophen-2-yl-5-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)-4,6-diphenyl-1,3,5-triazine (PubChem CID 147755440) has the molecular formula C55H41N3S and a molecular weight of 776.02 g/mol. Its IUPAC name is 2-(3-dibenzothiophen-2-yl-5-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-(3-dibenzothiophen-2-yl-5-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)-4,6-diphenyl-1,3,5-triazine
PubChem CID147755440
Molecular FormulaC55H41N3S
Molecular Weight776.02 g/mol
Exact Mass775.30
IUPAC Name2-(3-dibenzothiophen-2-yl-5-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)-4,6-diphenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccc5c(c4)C4(c6ccccc6-5)C5CC6CC(C5)CC4C6)cc(-c4ccc5sc6ccccc6c5c4)c3)n2)cc1
InChIInChI=1S/C55H41N3S/c1-3-11-35(12-4-1)52-56-53(36-13-5-2-6-14-36)58-54(57-52)41-29-39(37-20-22-51-47(31-37)46-16-8-10-18-50(46)59-51)28-40(30-41)38-19-21-45-44-15-7-9-17-48(44)55(49(45)32-38)42-24-33-23-34(26-42)27-43(55)25-33/h1-22,28-34,42-43H,23-27H2
InChIKeyHDAGMQMXUUFSCT-UHFFFAOYSA-N
XLogP14.30
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.02
LogP ≤ 514.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-dibenzothiophen-2-ylphenyl)-4-phenyl-6-spiro[adamantane-2,11'-benzo[b]fluorene]-2'-yl-1,3,5-triazine
CID 167353501
2-(6'-dibenzothiophen-2-ylspiro[adamantane-2,9'-fluorene]-2'-yl)-4,6-dinaphthalen-1-yl-1,3,5-triazine
CID 168803884
2-(4-dibenzothiophen-3-ylphenyl)-4-phenyl-6-spiro[adamantane-2,9'-fluorene]-3'-yl-1,3,5-triazine
CID 156561484
2-[3-(4-methylphenyl)-5-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl]-4,6-diphenyl-1,3,5-triazine
CID 147428060
2-[4-(6'-dibenzothiophen-2-ylspiro[adamantane-2,9'-fluorene]-1'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 168803630
2-[4-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)phenyl]dibenzothiophene;3-[4-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)phenyl]dibenzothiophene
CID 164970031
3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl]-9-phenylcarbazole
CID 147889742
2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-spiro[adamantane-2,9'-fluorene]-2'-yl-4-pyridinyl]-4,6-diphenyl-1,3,5-triazine;2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-spiro[adamantane-2,9'-fluorene]-2'-yl-2-pyridinyl]-4,6-diphenyl-1,3,5-triazine;2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-spiro[adamantane-2,9'-fluorene]-2'-ylpyrimidin-4-yl]-4,6-diphenyl-1,3,5-triazine
CID 165101737
2,4-diphenyl-6-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)-1,3,5-triazine
CID 164819330
2,4-diphenyl-6-[2-(2-phenylphenyl)-5-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl]-1,3,5-triazine
CID 164811663
2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-spiro[adamantane-2,11'-benzo[b]fluorene]-2'-yl-1,3,5-triazine
CID 167353856
2-(3-dibenzothiophen-2-ylphenyl)-4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-phenyl-1,3,5-triazine;2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-[4-(9,9-dimethylfluoren-2-yl)phenyl]-6-phenyl-1,3,5-triazine;2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazine;2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazine;2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 158464749

Frequently Asked Questions

What is the IUPAC name of 2-(3-dibenzothiophen-2-yl-5-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-(3-dibenzothiophen-2-yl-5-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)-4,6-diphenyl-1,3,5-triazine (CID 147755440) is 2-(3-dibenzothiophen-2-yl-5-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-(3-dibenzothiophen-2-yl-5-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-(3-dibenzothiophen-2-yl-5-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)-4,6-diphenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccc5c(c4)C4(c6ccccc6-5)C5CC6CC(C5)CC4C6)cc(-c4ccc5sc6ccccc6c5c4)c3)n2)cc1.
What is the InChIKey of 2-(3-dibenzothiophen-2-yl-5-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)-4,6-diphenyl-1,3,5-triazine?
The InChIKey is HDAGMQMXUUFSCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H41N3S/c1-3-11-35(12-4-1)52-56-53(36-13-5-2-6-14-36)58-54(57-52)41-29-39(37-20-22-51-47(31-37)46-16-8-10-18-50(46)59-51)28-40(30-41)38-19-21-45-44-15-7-9-17-48(44)55(49(45)32-38)42-24-33-23-34(26-42)27-43(55)25-33/h1-22,28-34,42-43H,23-27H2.
What are the key properties of 2-(3-dibenzothiophen-2-yl-5-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)-4,6-diphenyl-1,3,5-triazine?
2-(3-dibenzothiophen-2-yl-5-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)-4,6-diphenyl-1,3,5-triazine has a molecular weight of 776.02 g/mol, XLogP of 14.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-dibenzothiophen-2-yl-5-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 147755440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).