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

C49H37N3S — CID 156561484

IUPAC2-(4-dibenzothiophen-3-ylphenyl)-4-phenyl-6-spiro[adamantane-2,9'-fluorene]-3'-yl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccc(-c4ccc5c(c4)sc4ccccc45)cc3)nc(-c3ccc4c(c3)-c3ccccc3C43C4CC5CC(C4)CC3C5)n2)cc1
InChIInChI=1S/C49H37N3S/c1-2-8-32(9-3-1)46-50-47(33-16-14-31(15-17-33)34-18-20-40-39-11-5-7-13-44(39)53-45(40)28-34)52-48(51-46)35-19-21-43-41(27-35)38-10-4-6-12-42(38)49(43)36-23-29-22-30(25-36)26-37(49)24-29/h1-21,27-30,36-37H,22-26H2
InChIKeyPHQTYPHCBDGXPJ-UHFFFAOYSA-N
MW699.92 g/mol
LogP12.63
Rot. Bonds4

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

2-(4-dibenzothiophen-3-ylphenyl)-4-phenyl-6-spiro[adamantane-2,9'-fluorene]-3'-yl-1,3,5-triazine (PubChem CID 156561484) has the molecular formula C49H37N3S and a molecular weight of 699.92 g/mol. Its IUPAC name is 2-(4-dibenzothiophen-3-ylphenyl)-4-phenyl-6-spiro[adamantane-2,9'-fluorene]-3'-yl-1,3,5-triazine.

Molecular Properties

Compound Name2-(4-dibenzothiophen-3-ylphenyl)-4-phenyl-6-spiro[adamantane-2,9'-fluorene]-3'-yl-1,3,5-triazine
PubChem CID156561484
Molecular FormulaC49H37N3S
Molecular Weight699.92 g/mol
Exact Mass699.27
IUPAC Name2-(4-dibenzothiophen-3-ylphenyl)-4-phenyl-6-spiro[adamantane-2,9'-fluorene]-3'-yl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccc(-c4ccc5c(c4)sc4ccccc45)cc3)nc(-c3ccc4c(c3)-c3ccccc3C43C4CC5CC(C4)CC3C5)n2)cc1
InChIInChI=1S/C49H37N3S/c1-2-8-32(9-3-1)46-50-47(33-16-14-31(15-17-33)34-18-20-40-39-11-5-7-13-44(39)53-45(40)28-34)52-48(51-46)35-19-21-43-41(27-35)38-10-4-6-12-42(38)49(43)36-23-29-22-30(25-36)26-37(49)24-29/h1-21,27-30,36-37H,22-26H2
InChIKeyPHQTYPHCBDGXPJ-UHFFFAOYSA-N
XLogP12.63
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.92
LogP ≤ 512.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[4-(6'-dibenzothiophen-3-ylspiro[adamantane-2,9'-fluorene]-3'-yl)phenyl]phenyl]-4,6-diphenylpyrimidine
CID 168803576
2-(3-dibenzothiophen-2-yl-5-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)-4,6-diphenyl-1,3,5-triazine
CID 147755440
2-[4-(6'-dibenzothiophen-2-ylspiro[adamantane-2,9'-fluorene]-1'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 168803630
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-[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
2-(6'-dibenzothiophen-2-ylspiro[adamantane-2,9'-fluorene]-2'-yl)-4,6-dinaphthalen-1-yl-1,3,5-triazine
CID 168803884
3-chloro-7-spiro[adamantane-2,9'-fluorene]-3'-yldibenzothiophene
CID 168803759
8'-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,5'-indeno[1,2-c]pyridine]
CID 167268572
N-dibenzothiophen-3-yl-N-(4-phenylphenyl)-7-spiro[adamantane-2,9'-fluorene]-3'-yldibenzofuran-2-amine
CID 156568022
2-(5'-dibenzothiophen-3-ylspiro[adamantane-2,9'-fluorene]-3'-yl)-3-phenylquinoxaline
CID 168803726
2-dibenzothiophen-3-yl-4-phenyl-6-(4-spiro[fluorene-9,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-3-ylphenyl)-1,3,5-triazine
CID 153357881
N,N-bis(4-phenylphenyl)-3-spiro[adamantane-2,9'-fluorene]-3'-ylaniline;N-(4-phenylphenyl)-N-(3-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)dibenzofuran-3-amine;N-(4-phenylphenyl)-N-(3-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)dibenzothiophen-3-amine
CID 158482387

Frequently Asked Questions

What is the IUPAC name of 2-(4-dibenzothiophen-3-ylphenyl)-4-phenyl-6-spiro[adamantane-2,9'-fluorene]-3'-yl-1,3,5-triazine?
The IUPAC name of 2-(4-dibenzothiophen-3-ylphenyl)-4-phenyl-6-spiro[adamantane-2,9'-fluorene]-3'-yl-1,3,5-triazine (CID 156561484) is 2-(4-dibenzothiophen-3-ylphenyl)-4-phenyl-6-spiro[adamantane-2,9'-fluorene]-3'-yl-1,3,5-triazine.
What is the SMILES notation for 2-(4-dibenzothiophen-3-ylphenyl)-4-phenyl-6-spiro[adamantane-2,9'-fluorene]-3'-yl-1,3,5-triazine?
The canonical SMILES for 2-(4-dibenzothiophen-3-ylphenyl)-4-phenyl-6-spiro[adamantane-2,9'-fluorene]-3'-yl-1,3,5-triazine is c1ccc(-c2nc(-c3ccc(-c4ccc5c(c4)sc4ccccc45)cc3)nc(-c3ccc4c(c3)-c3ccccc3C43C4CC5CC(C4)CC3C5)n2)cc1.
What is the InChIKey of 2-(4-dibenzothiophen-3-ylphenyl)-4-phenyl-6-spiro[adamantane-2,9'-fluorene]-3'-yl-1,3,5-triazine?
The InChIKey is PHQTYPHCBDGXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H37N3S/c1-2-8-32(9-3-1)46-50-47(33-16-14-31(15-17-33)34-18-20-40-39-11-5-7-13-44(39)53-45(40)28-34)52-48(51-46)35-19-21-43-41(27-35)38-10-4-6-12-42(38)49(43)36-23-29-22-30(25-36)26-37(49)24-29/h1-21,27-30,36-37H,22-26H2.
What are the key properties of 2-(4-dibenzothiophen-3-ylphenyl)-4-phenyl-6-spiro[adamantane-2,9'-fluorene]-3'-yl-1,3,5-triazine?
2-(4-dibenzothiophen-3-ylphenyl)-4-phenyl-6-spiro[adamantane-2,9'-fluorene]-3'-yl-1,3,5-triazine has a molecular weight of 699.92 g/mol, XLogP of 12.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-dibenzothiophen-3-ylphenyl)-4-phenyl-6-spiro[adamantane-2,9'-fluorene]-3'-yl-1,3,5-triazine is sourced from PubChem (CID 156561484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).