2-[10-[4-(1-adamantyl)phenyl]anthracen-9-yl]-4-(3,5-diphenylphenyl)-6-(4-isocyanophenyl)-1,3,5-triazine

C58H44N4 — CID 168807999

IUPAC2-[10-[4-(1-adamantyl)phenyl]anthracen-9-yl]-4-(3,5-diphenylphenyl)-6-(4-isocyanophenyl)-1,3,5-triazine
SMILES[C-]#[N+]c1ccc(-c2nc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)nc(-c3c4ccccc4c(-c4ccc(C56CC7CC(CC(C7)C5)C6)cc4)c4ccccc34)n2)cc1
InChIInChI=1S/C58H44N4/c1-59-48-26-22-43(23-27-48)55-60-56(46-32-44(40-12-4-2-5-13-40)31-45(33-46)41-14-6-3-7-15-41)62-57(61-55)54-51-18-10-8-16-49(51)53(50-17-9-11-19-52(50)54)42-20-24-47(25-21-42)58-34-37-28-38(35-58)30-39(29-37)36-58/h2-27,31-33,37-39H,28-30,34-36H2
InChIKeyMPUJNUSVUOEPNV-UHFFFAOYSA-N
MW797.02 g/mol
LogP15.20
Rot. Bonds7

About 2-[10-[4-(1-adamantyl)phenyl]anthracen-9-yl]-4-(3,5-diphenylphenyl)-6-(4-isocyanophenyl)-1,3,5-triazine

2-[10-[4-(1-adamantyl)phenyl]anthracen-9-yl]-4-(3,5-diphenylphenyl)-6-(4-isocyanophenyl)-1,3,5-triazine (PubChem CID 168807999) has the molecular formula C58H44N4 and a molecular weight of 797.02 g/mol. Its IUPAC name is 2-[10-[4-(1-adamantyl)phenyl]anthracen-9-yl]-4-(3,5-diphenylphenyl)-6-(4-isocyanophenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-[10-[4-(1-adamantyl)phenyl]anthracen-9-yl]-4-(3,5-diphenylphenyl)-6-(4-isocyanophenyl)-1,3,5-triazine
PubChem CID168807999
Molecular FormulaC58H44N4
Molecular Weight797.02 g/mol
Exact Mass796.36
IUPAC Name2-[10-[4-(1-adamantyl)phenyl]anthracen-9-yl]-4-(3,5-diphenylphenyl)-6-(4-isocyanophenyl)-1,3,5-triazine
SMILES[C-]#[N+]c1ccc(-c2nc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)nc(-c3c4ccccc4c(-c4ccc(C56CC7CC(CC(C7)C5)C6)cc4)c4ccccc34)n2)cc1
InChIInChI=1S/C58H44N4/c1-59-48-26-22-43(23-27-48)55-60-56(46-32-44(40-12-4-2-5-13-40)31-45(33-46)41-14-6-3-7-15-41)62-57(61-55)54-51-18-10-8-16-49(51)53(50-17-9-11-19-52(50)54)42-20-24-47(25-21-42)58-34-37-28-38(35-58)30-39(29-37)36-58/h2-27,31-33,37-39H,28-30,34-36H2
InChIKeyMPUJNUSVUOEPNV-UHFFFAOYSA-N
XLogP15.20
TPSA43.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.02
LogP ≤ 515.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-[4-(1-adamantyl)phenyl]phenyl]-4-(9,10-diphenylanthracen-2-yl)-6-(4-isocyanophenyl)-1,3,5-triazine
CID 168808289
2-[9-[4-(1-adamantyl)phenyl]phenanthren-3-yl]-4-(4-isocyanophenyl)-6-phenyl-1,3,5-triazine
CID 168808224
2-[4-(1-adamantyl)phenyl]-4-[4-[2-(4-isocyanophenyl)phenyl]phenyl]-6-naphthalen-1-yl-1,3,5-triazine
CID 168807895
2-[7'-[4-(1-adamantyl)phenyl]spiro[cyclopentane-1,9'-fluorene]-2'-yl]-4-(4-isocyanophenyl)-6-phenyl-1,3,5-triazine
CID 168808389
5-[4-[4-[4-(1-adamantyl)phenyl]phenyl]-6-[3-(4-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]pyrido[4,3-b]indole
CID 168808524
2-[3-[4-(1-adamantyl)phenyl]-5-phenylphenyl]-4-(5-isocyanonaphthalen-1-yl)-6-naphthalen-2-yl-1,3,5-triazine
CID 168808603
2-[10-[4-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)phenyl]anthracen-9-yl]-4,6-diphenyl-1,3,5-triazine
CID 176633305
6-(1-adamantyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-(4-isocyanophenyl)carbazole
CID 168808083
2-[4-[4-(1-adamantyl)naphthalen-1-yl]phenyl]-4,6-bis(4-isocyanophenyl)-1,3,5-triazine
CID 168808115
9-[4-(1-adamantyl)phenyl]-2-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]carbazole
CID 169054706
2-[4-[4-(1-adamantyl)phenyl]-6-(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-9-phenylcarbazole
CID 169054901
4-[3-[4-(1-adamantyl)phenyl]-5-dibenzofuran-4-ylphenyl]-6-(3-isocyanophenyl)-2-phenylpyrimidine
CID 168808033

Frequently Asked Questions

What is the IUPAC name of 2-[10-[4-(1-adamantyl)phenyl]anthracen-9-yl]-4-(3,5-diphenylphenyl)-6-(4-isocyanophenyl)-1,3,5-triazine?
The IUPAC name of 2-[10-[4-(1-adamantyl)phenyl]anthracen-9-yl]-4-(3,5-diphenylphenyl)-6-(4-isocyanophenyl)-1,3,5-triazine (CID 168807999) is 2-[10-[4-(1-adamantyl)phenyl]anthracen-9-yl]-4-(3,5-diphenylphenyl)-6-(4-isocyanophenyl)-1,3,5-triazine.
What is the SMILES notation for 2-[10-[4-(1-adamantyl)phenyl]anthracen-9-yl]-4-(3,5-diphenylphenyl)-6-(4-isocyanophenyl)-1,3,5-triazine?
The canonical SMILES for 2-[10-[4-(1-adamantyl)phenyl]anthracen-9-yl]-4-(3,5-diphenylphenyl)-6-(4-isocyanophenyl)-1,3,5-triazine is [C-]#[N+]c1ccc(-c2nc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)nc(-c3c4ccccc4c(-c4ccc(C56CC7CC(CC(C7)C5)C6)cc4)c4ccccc34)n2)cc1.
What is the InChIKey of 2-[10-[4-(1-adamantyl)phenyl]anthracen-9-yl]-4-(3,5-diphenylphenyl)-6-(4-isocyanophenyl)-1,3,5-triazine?
The InChIKey is MPUJNUSVUOEPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H44N4/c1-59-48-26-22-43(23-27-48)55-60-56(46-32-44(40-12-4-2-5-13-40)31-45(33-46)41-14-6-3-7-15-41)62-57(61-55)54-51-18-10-8-16-49(51)53(50-17-9-11-19-52(50)54)42-20-24-47(25-21-42)58-34-37-28-38(35-58)30-39(29-37)36-58/h2-27,31-33,37-39H,28-30,34-36H2.
What are the key properties of 2-[10-[4-(1-adamantyl)phenyl]anthracen-9-yl]-4-(3,5-diphenylphenyl)-6-(4-isocyanophenyl)-1,3,5-triazine?
2-[10-[4-(1-adamantyl)phenyl]anthracen-9-yl]-4-(3,5-diphenylphenyl)-6-(4-isocyanophenyl)-1,3,5-triazine has a molecular weight of 797.02 g/mol, XLogP of 15.20, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-[4-(1-adamantyl)phenyl]anthracen-9-yl]-4-(3,5-diphenylphenyl)-6-(4-isocyanophenyl)-1,3,5-triazine is sourced from PubChem (CID 168807999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).