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

C55H41N3S — CID 168803630

IUPAC2-[4-(6'-dibenzothiophen-2-ylspiro[adamantane-2,9'-fluorene]-1'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc5c4C4(c6ccc(-c7ccc8sc9ccccc9c8c7)cc6-5)C5CC6CC(C5)CC4C6)cc3)n2)cc1
InChIInChI=1S/C55H41N3S/c1-3-10-36(11-4-1)52-56-53(37-12-5-2-6-13-37)58-54(57-52)38-20-18-35(19-21-38)43-15-9-16-45-46-31-39(40-23-25-50-47(32-40)44-14-7-8-17-49(44)59-50)22-24-48(46)55(51(43)45)41-27-33-26-34(29-41)30-42(55)28-33/h1-25,31-34,41-42H,26-30H2
InChIKeySBCXWGWLHZCYNK-UHFFFAOYSA-N
MW776.02 g/mol
LogP14.30
Rot. Bonds5

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

2-[4-(6'-dibenzothiophen-2-ylspiro[adamantane-2,9'-fluorene]-1'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 168803630) has the molecular formula C55H41N3S and a molecular weight of 776.02 g/mol. Its IUPAC name is 2-[4-(6'-dibenzothiophen-2-ylspiro[adamantane-2,9'-fluorene]-1'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[4-(6'-dibenzothiophen-2-ylspiro[adamantane-2,9'-fluorene]-1'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
PubChem CID168803630
Molecular FormulaC55H41N3S
Molecular Weight776.02 g/mol
Exact Mass775.30
IUPAC Name2-[4-(6'-dibenzothiophen-2-ylspiro[adamantane-2,9'-fluorene]-1'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc5c4C4(c6ccc(-c7ccc8sc9ccccc9c8c7)cc6-5)C5CC6CC(C5)CC4C6)cc3)n2)cc1
InChIInChI=1S/C55H41N3S/c1-3-10-36(11-4-1)52-56-53(37-12-5-2-6-13-37)58-54(57-52)38-20-18-35(19-21-38)43-15-9-16-45-46-31-39(40-23-25-50-47(32-40)44-14-7-8-17-49(44)59-50)22-24-48(46)55(51(43)45)41-27-33-26-34(29-41)30-42(55)28-33/h1-25,31-34,41-42H,26-30H2
InChIKeySBCXWGWLHZCYNK-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-3-ylphenyl)-4-phenyl-6-spiro[adamantane-2,9'-fluorene]-3'-yl-1,3,5-triazine
CID 156561484
2-(3-dibenzothiophen-2-yl-5-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)-4,6-diphenyl-1,3,5-triazine
CID 147755440
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-2-ylphenyl)-4-phenyl-6-spiro[adamantane-2,11'-benzo[b]fluorene]-2'-yl-1,3,5-triazine
CID 167353501
2-[3-[4-(6'-dibenzothiophen-3-ylspiro[adamantane-2,9'-fluorene]-3'-yl)phenyl]phenyl]-4,6-diphenylpyrimidine
CID 168803576
N,N-bis(4-phenylphenyl)-7-spiro[adamantane-2,9'-fluorene]-1'-yldibenzothiophen-2-amine;N,N-bis(4-phenylphenyl)-8-spiro[adamantane-2,9'-fluorene]-3'-yldibenzothiophen-2-amine
CID 159214980
2-[3-[6'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-3'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 164819047
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-(3-phenylphenyl)-4-(4-phenylphenyl)-6-(4-spiro[adamantane-2,7'-benzo[g]fluorene]-8'-ylphenyl)-1,3,5-triazine
CID 167353660
2-naphthalen-2-yl-4-phenyl-6-spiro[adamantane-2,11'-benzo[a]fluorene]-8'-yl-1,3,5-triazine
CID 167353705
2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-spiro[adamantane-2,11'-benzo[b]fluorene]-2'-yl-1,3,5-triazine
CID 167353856
2-[8'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-fluorene]-3'-yl]benzonitrile
CID 168798451

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6'-dibenzothiophen-2-ylspiro[adamantane-2,9'-fluorene]-1'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[4-(6'-dibenzothiophen-2-ylspiro[adamantane-2,9'-fluorene]-1'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine (CID 168803630) is 2-[4-(6'-dibenzothiophen-2-ylspiro[adamantane-2,9'-fluorene]-1'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[4-(6'-dibenzothiophen-2-ylspiro[adamantane-2,9'-fluorene]-1'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[4-(6'-dibenzothiophen-2-ylspiro[adamantane-2,9'-fluorene]-1'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc5c4C4(c6ccc(-c7ccc8sc9ccccc9c8c7)cc6-5)C5CC6CC(C5)CC4C6)cc3)n2)cc1.
What is the InChIKey of 2-[4-(6'-dibenzothiophen-2-ylspiro[adamantane-2,9'-fluorene]-1'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is SBCXWGWLHZCYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H41N3S/c1-3-10-36(11-4-1)52-56-53(37-12-5-2-6-13-37)58-54(57-52)38-20-18-35(19-21-38)43-15-9-16-45-46-31-39(40-23-25-50-47(32-40)44-14-7-8-17-49(44)59-50)22-24-48(46)55(51(43)45)41-27-33-26-34(29-41)30-42(55)28-33/h1-25,31-34,41-42H,26-30H2.
What are the key properties of 2-[4-(6'-dibenzothiophen-2-ylspiro[adamantane-2,9'-fluorene]-1'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
2-[4-(6'-dibenzothiophen-2-ylspiro[adamantane-2,9'-fluorene]-1'-yl)phenyl]-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-[4-(6'-dibenzothiophen-2-ylspiro[adamantane-2,9'-fluorene]-1'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 168803630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).