2'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7'-naphthalen-1-ylspiro[adamantane-2,9'-fluorene]-4'-carbonitrile

C54H40N4 — CID 168798544

IUPAC2'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7'-naphthalen-1-ylspiro[adamantane-2,9'-fluorene]-4'-carbonitrile
SMILESN#Cc1cc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)cc2c1-c1ccc(-c3cccc4ccccc34)cc1C21C2CC3CC(C2)CC1C3
InChIInChI=1S/C54H40N4/c55-32-42-29-41(38-17-9-18-40(28-38)53-57-51(36-12-3-1-4-13-36)56-52(58-53)37-14-5-2-6-15-37)31-49-50(42)47-22-21-39(46-20-10-16-35-11-7-8-19-45(35)46)30-48(47)54(49)43-24-33-23-34(26-43)27-44(54)25-33/h1-22,28-31,33-34,43-44H,23-27H2
InChIKeyXJOYQUYWOZSDDA-UHFFFAOYSA-N
MW744.94 g/mol
LogP12.95
Rot. Bonds5

About 2'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7'-naphthalen-1-ylspiro[adamantane-2,9'-fluorene]-4'-carbonitrile

2'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7'-naphthalen-1-ylspiro[adamantane-2,9'-fluorene]-4'-carbonitrile (PubChem CID 168798544) has the molecular formula C54H40N4 and a molecular weight of 744.94 g/mol. Its IUPAC name is 2'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7'-naphthalen-1-ylspiro[adamantane-2,9'-fluorene]-4'-carbonitrile.

Molecular Properties

Compound Name2'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7'-naphthalen-1-ylspiro[adamantane-2,9'-fluorene]-4'-carbonitrile
PubChem CID168798544
Molecular FormulaC54H40N4
Molecular Weight744.94 g/mol
Exact Mass744.33
IUPAC Name2'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7'-naphthalen-1-ylspiro[adamantane-2,9'-fluorene]-4'-carbonitrile
SMILESN#Cc1cc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)cc2c1-c1ccc(-c3cccc4ccccc34)cc1C21C2CC3CC(C2)CC1C3
InChIInChI=1S/C54H40N4/c55-32-42-29-41(38-17-9-18-40(28-38)53-57-51(36-12-3-1-4-13-36)56-52(58-53)37-14-5-2-6-15-37)31-49-50(42)47-22-21-39(46-20-10-16-35-11-7-8-19-45(35)46)30-48(47)54(49)43-24-33-23-34(26-43)27-44(54)25-33/h1-22,28-31,33-34,43-44H,23-27H2
InChIKeyXJOYQUYWOZSDDA-UHFFFAOYSA-N
XLogP12.95
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.94
LogP ≤ 512.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7'-naphthalen-1-ylspiro[adamantane-2,9'-fluorene]-4'-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4'-naphthalen-1-ylspiro[adamantane-2,9'-fluorene]-2'-carbonitrile
CID 168798437
7'-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]spiro[adamantane-2,9'-indeno[2,1-c]pyridine]-4'-carbonitrile
CID 167269992
2-[4-[7'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-4'-yl]phenyl]benzonitrile
CID 168798558
7'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4'-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-2'-carbonitrile
CID 168798698
4-[7'-[4-(2-naphthalen-1-yl-6-phenyl-4-pyridinyl)phenyl]spiro[adamantane-2,9'-fluorene]-2'-yl]benzonitrile
CID 168798705
7'-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[adamantane-2,9'-fluorene]-3'-carbonitrile
CID 168798400
2-[3-[4-[3-(10',10'-dimethylspiro[adamantane-2,9'-anthracene]-2'-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 166017826
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-phenyl-4-(3-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[b]fluorene]-2'-yl-1,3,5-triazine
CID 167353491
7'-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-indeno[2,1-c]pyridine]-4'-carbonitrile
CID 167269644
7'-[3-(2,6-diphenyl-4-pyridinyl)phenyl]spiro[adamantane-2,9'-fluorene]-1'-carbonitrile
CID 168798424
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

Frequently Asked Questions

What is the IUPAC name of 2'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7'-naphthalen-1-ylspiro[adamantane-2,9'-fluorene]-4'-carbonitrile?
The IUPAC name of 2'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7'-naphthalen-1-ylspiro[adamantane-2,9'-fluorene]-4'-carbonitrile (CID 168798544) is 2'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7'-naphthalen-1-ylspiro[adamantane-2,9'-fluorene]-4'-carbonitrile.
What is the SMILES notation for 2'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7'-naphthalen-1-ylspiro[adamantane-2,9'-fluorene]-4'-carbonitrile?
The canonical SMILES for 2'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7'-naphthalen-1-ylspiro[adamantane-2,9'-fluorene]-4'-carbonitrile is N#Cc1cc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)cc2c1-c1ccc(-c3cccc4ccccc34)cc1C21C2CC3CC(C2)CC1C3.
What is the InChIKey of 2'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7'-naphthalen-1-ylspiro[adamantane-2,9'-fluorene]-4'-carbonitrile?
The InChIKey is XJOYQUYWOZSDDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H40N4/c55-32-42-29-41(38-17-9-18-40(28-38)53-57-51(36-12-3-1-4-13-36)56-52(58-53)37-14-5-2-6-15-37)31-49-50(42)47-22-21-39(46-20-10-16-35-11-7-8-19-45(35)46)30-48(47)54(49)43-24-33-23-34(26-43)27-44(54)25-33/h1-22,28-31,33-34,43-44H,23-27H2.
What are the key properties of 2'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7'-naphthalen-1-ylspiro[adamantane-2,9'-fluorene]-4'-carbonitrile?
2'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7'-naphthalen-1-ylspiro[adamantane-2,9'-fluorene]-4'-carbonitrile has a molecular weight of 744.94 g/mol, XLogP of 12.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7'-naphthalen-1-ylspiro[adamantane-2,9'-fluorene]-4'-carbonitrile is sourced from PubChem (CID 168798544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).