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

C57H41N3S — CID 168803884

IUPAC2-(6'-dibenzothiophen-2-ylspiro[adamantane-2,9'-fluorene]-2'-yl)-4,6-dinaphthalen-1-yl-1,3,5-triazine
SMILESc1ccc2c(-c3nc(-c4ccc5c(c4)C4(c6ccc(-c7ccc8sc9ccccc9c8c7)cc6-5)C5CC6CC(C5)CC4C6)nc(-c4cccc5ccccc45)n3)cccc2c1
InChIInChI=1S/C57H41N3S/c1-3-13-42-35(9-1)11-7-16-46(42)55-58-54(59-56(60-55)47-17-8-12-36-10-2-4-14-43(36)47)39-19-22-44-48-30-37(38-21-24-53-49(31-38)45-15-5-6-18-52(45)61-53)20-23-50(48)57(51(44)32-39)40-26-33-25-34(28-40)29-41(57)27-33/h1-24,30-34,40-41H,25-29H2
InChIKeyQXYKJZQCCQRJFX-UHFFFAOYSA-N
MW800.04 g/mol
LogP14.94
Rot. Bonds4

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

2-(6'-dibenzothiophen-2-ylspiro[adamantane-2,9'-fluorene]-2'-yl)-4,6-dinaphthalen-1-yl-1,3,5-triazine (PubChem CID 168803884) has the molecular formula C57H41N3S and a molecular weight of 800.04 g/mol. Its IUPAC name is 2-(6'-dibenzothiophen-2-ylspiro[adamantane-2,9'-fluorene]-2'-yl)-4,6-dinaphthalen-1-yl-1,3,5-triazine.

Molecular Properties

Compound Name2-(6'-dibenzothiophen-2-ylspiro[adamantane-2,9'-fluorene]-2'-yl)-4,6-dinaphthalen-1-yl-1,3,5-triazine
PubChem CID168803884
Molecular FormulaC57H41N3S
Molecular Weight800.04 g/mol
Exact Mass799.30
IUPAC Name2-(6'-dibenzothiophen-2-ylspiro[adamantane-2,9'-fluorene]-2'-yl)-4,6-dinaphthalen-1-yl-1,3,5-triazine
SMILESc1ccc2c(-c3nc(-c4ccc5c(c4)C4(c6ccc(-c7ccc8sc9ccccc9c8c7)cc6-5)C5CC6CC(C5)CC4C6)nc(-c4cccc5ccccc45)n3)cccc2c1
InChIInChI=1S/C57H41N3S/c1-3-13-42-35(9-1)11-7-16-46(42)55-58-54(59-56(60-55)47-17-8-12-36-10-2-4-14-43(36)47)39-19-22-44-48-30-37(38-21-24-53-49(31-38)45-15-5-6-18-52(45)61-53)20-23-50(48)57(51(44)32-39)40-26-33-25-34(28-40)29-41(57)27-33/h1-24,30-34,40-41H,25-29H2
InChIKeyQXYKJZQCCQRJFX-UHFFFAOYSA-N
XLogP14.94
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.04
LogP ≤ 514.94
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-(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-3-ylphenyl)-4-phenyl-6-spiro[adamantane-2,9'-fluorene]-3'-yl-1,3,5-triazine
CID 156561484
2-[4-dibenzothiophen-2-yl-6-(7'-dibenzothiophen-2-ylspiro[adamantane-2,9'-fluorene]-4'-yl)-1,3,5-triazin-2-yl]quinoline
CID 168803674
2-naphthalen-1-yl-4-(4-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[b]fluorene]-3'-yl-1,3,5-triazine
CID 167353503
2-[3-[4-(6'-dibenzothiophen-3-ylspiro[adamantane-2,9'-fluorene]-3'-yl)phenyl]phenyl]-4,6-diphenylpyrimidine
CID 168803576
2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-spiro[adamantane-2,11'-benzo[b]fluorene]-2'-yl-1,3,5-triazine
CID 167353856
2,4-di(dibenzofuran-4-yl)-6-(7'-dibenzothiophen-4-ylspiro[adamantane-2,9'-fluorene]-3'-yl)-1,3,5-triazine
CID 168803803
2-[4-(10-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-ylanthracen-9-yl)phenyl]dibenzothiophene
CID 168808994
2-[3-(9',9'-dimethylspiro[adamantane-2,10'-anthracene]-2'-yl)phenyl]-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine
CID 166017797
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

Frequently Asked Questions

What is the IUPAC name of 2-(6'-dibenzothiophen-2-ylspiro[adamantane-2,9'-fluorene]-2'-yl)-4,6-dinaphthalen-1-yl-1,3,5-triazine?
The IUPAC name of 2-(6'-dibenzothiophen-2-ylspiro[adamantane-2,9'-fluorene]-2'-yl)-4,6-dinaphthalen-1-yl-1,3,5-triazine (CID 168803884) is 2-(6'-dibenzothiophen-2-ylspiro[adamantane-2,9'-fluorene]-2'-yl)-4,6-dinaphthalen-1-yl-1,3,5-triazine.
What is the SMILES notation for 2-(6'-dibenzothiophen-2-ylspiro[adamantane-2,9'-fluorene]-2'-yl)-4,6-dinaphthalen-1-yl-1,3,5-triazine?
The canonical SMILES for 2-(6'-dibenzothiophen-2-ylspiro[adamantane-2,9'-fluorene]-2'-yl)-4,6-dinaphthalen-1-yl-1,3,5-triazine is c1ccc2c(-c3nc(-c4ccc5c(c4)C4(c6ccc(-c7ccc8sc9ccccc9c8c7)cc6-5)C5CC6CC(C5)CC4C6)nc(-c4cccc5ccccc45)n3)cccc2c1.
What is the InChIKey of 2-(6'-dibenzothiophen-2-ylspiro[adamantane-2,9'-fluorene]-2'-yl)-4,6-dinaphthalen-1-yl-1,3,5-triazine?
The InChIKey is QXYKJZQCCQRJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H41N3S/c1-3-13-42-35(9-1)11-7-16-46(42)55-58-54(59-56(60-55)47-17-8-12-36-10-2-4-14-43(36)47)39-19-22-44-48-30-37(38-21-24-53-49(31-38)45-15-5-6-18-52(45)61-53)20-23-50(48)57(51(44)32-39)40-26-33-25-34(28-40)29-41(57)27-33/h1-24,30-34,40-41H,25-29H2.
What are the key properties of 2-(6'-dibenzothiophen-2-ylspiro[adamantane-2,9'-fluorene]-2'-yl)-4,6-dinaphthalen-1-yl-1,3,5-triazine?
2-(6'-dibenzothiophen-2-ylspiro[adamantane-2,9'-fluorene]-2'-yl)-4,6-dinaphthalen-1-yl-1,3,5-triazine has a molecular weight of 800.04 g/mol, XLogP of 14.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6'-dibenzothiophen-2-ylspiro[adamantane-2,9'-fluorene]-2'-yl)-4,6-dinaphthalen-1-yl-1,3,5-triazine is sourced from PubChem (CID 168803884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).