2-[2-[4-(1-adamantyl)phenyl]phenyl]-4-[3-(5-isocyanonaphthalen-2-yl)phenyl]-6-phenyl-1,3,5-triazine

C48H38N4 — CID 168808290

IUPAC2-[2-[4-(1-adamantyl)phenyl]phenyl]-4-[3-(5-isocyanonaphthalen-2-yl)phenyl]-6-phenyl-1,3,5-triazine
SMILES[C-]#[N+]c1cccc2cc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5-c5ccc(C67CC8CC(CC(C8)C6)C7)cc5)n4)c3)ccc12
InChIInChI=1S/C48H38N4/c1-49-44-16-8-12-38-26-37(19-22-42(38)44)36-11-7-13-39(27-36)46-50-45(35-9-3-2-4-10-35)51-47(52-46)43-15-6-5-14-41(43)34-17-20-40(21-18-34)48-28-31-23-32(29-48)25-33(24-31)30-48/h2-22,26-27,31-33H,23-25,28-30H2
InChIKeyKWGWAAGUAJPISW-UHFFFAOYSA-N
MW670.86 g/mol
LogP12.38
Rot. Bonds6

About 2-[2-[4-(1-adamantyl)phenyl]phenyl]-4-[3-(5-isocyanonaphthalen-2-yl)phenyl]-6-phenyl-1,3,5-triazine

2-[2-[4-(1-adamantyl)phenyl]phenyl]-4-[3-(5-isocyanonaphthalen-2-yl)phenyl]-6-phenyl-1,3,5-triazine (PubChem CID 168808290) has the molecular formula C48H38N4 and a molecular weight of 670.86 g/mol. Its IUPAC name is 2-[2-[4-(1-adamantyl)phenyl]phenyl]-4-[3-(5-isocyanonaphthalen-2-yl)phenyl]-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[2-[4-(1-adamantyl)phenyl]phenyl]-4-[3-(5-isocyanonaphthalen-2-yl)phenyl]-6-phenyl-1,3,5-triazine
PubChem CID168808290
Molecular FormulaC48H38N4
Molecular Weight670.86 g/mol
Exact Mass670.31
IUPAC Name2-[2-[4-(1-adamantyl)phenyl]phenyl]-4-[3-(5-isocyanonaphthalen-2-yl)phenyl]-6-phenyl-1,3,5-triazine
SMILES[C-]#[N+]c1cccc2cc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5-c5ccc(C67CC8CC(CC(C8)C6)C7)cc5)n4)c3)ccc12
InChIInChI=1S/C48H38N4/c1-49-44-16-8-12-38-26-37(19-22-42(38)44)36-11-7-13-39(27-36)46-50-45(35-9-3-2-4-10-35)51-47(52-46)43-15-6-5-14-41(43)34-17-20-40(21-18-34)48-28-31-23-32(29-48)25-33(24-31)30-48/h2-22,26-27,31-33H,23-25,28-30H2
InChIKeyKWGWAAGUAJPISW-UHFFFAOYSA-N
XLogP12.38
TPSA43.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.86
LogP ≤ 512.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[4-(1-adamantyl)phenyl]-5-phenylphenyl]-4-(5-isocyanonaphthalen-1-yl)-6-naphthalen-2-yl-1,3,5-triazine
CID 168808603
2-[4-(1-adamantyl)phenyl]-4-[4-[2-(4-isocyanophenyl)phenyl]phenyl]-6-naphthalen-1-yl-1,3,5-triazine
CID 168807895
2-[9-[4-(1-adamantyl)phenyl]phenanthren-3-yl]-4-(4-isocyanophenyl)-6-phenyl-1,3,5-triazine
CID 168808224
2-[6-[6-[4-(1-adamantyl)phenyl]dibenzofuran-3-yl]dibenzofuran-3-yl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
CID 169055032
2-[4-[4-(1-adamantyl)phenyl]naphthalen-2-yl]-4-naphthalen-1-yl-6-naphthalen-2-yl-1,3,5-triazine
CID 168808470
3-[4-[4-[2-[4-(1-adamantyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-phenylphenyl]benzonitrile
CID 168808357
7-[4-[4-[2-[4-(1-adamantyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzofuran-3-carbonitrile
CID 168807982
2-[4-(1-adamantyl)phenyl]-4-(4-phenylphenyl)-6-[9-(4-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazine
CID 164798019
2-[4-[4-(1-adamantyl)phenyl]phenyl]-4-(9,10-diphenylanthracen-2-yl)-6-(4-isocyanophenyl)-1,3,5-triazine
CID 168808289
7-[3-[4-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]dibenzothiophene-3-carbonitrile
CID 174078035
2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-(2-isocyanophenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 158728702
2-[4-(1-adamantyl)phenyl]-4-dibenzofuran-1-yl-6-(4-phenylphenyl)-1,3,5-triazine
CID 177112962

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(1-adamantyl)phenyl]phenyl]-4-[3-(5-isocyanonaphthalen-2-yl)phenyl]-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-[2-[4-(1-adamantyl)phenyl]phenyl]-4-[3-(5-isocyanonaphthalen-2-yl)phenyl]-6-phenyl-1,3,5-triazine (CID 168808290) is 2-[2-[4-(1-adamantyl)phenyl]phenyl]-4-[3-(5-isocyanonaphthalen-2-yl)phenyl]-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-[2-[4-(1-adamantyl)phenyl]phenyl]-4-[3-(5-isocyanonaphthalen-2-yl)phenyl]-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-[2-[4-(1-adamantyl)phenyl]phenyl]-4-[3-(5-isocyanonaphthalen-2-yl)phenyl]-6-phenyl-1,3,5-triazine is [C-]#[N+]c1cccc2cc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5-c5ccc(C67CC8CC(CC(C8)C6)C7)cc5)n4)c3)ccc12.
What is the InChIKey of 2-[2-[4-(1-adamantyl)phenyl]phenyl]-4-[3-(5-isocyanonaphthalen-2-yl)phenyl]-6-phenyl-1,3,5-triazine?
The InChIKey is KWGWAAGUAJPISW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H38N4/c1-49-44-16-8-12-38-26-37(19-22-42(38)44)36-11-7-13-39(27-36)46-50-45(35-9-3-2-4-10-35)51-47(52-46)43-15-6-5-14-41(43)34-17-20-40(21-18-34)48-28-31-23-32(29-48)25-33(24-31)30-48/h2-22,26-27,31-33H,23-25,28-30H2.
What are the key properties of 2-[2-[4-(1-adamantyl)phenyl]phenyl]-4-[3-(5-isocyanonaphthalen-2-yl)phenyl]-6-phenyl-1,3,5-triazine?
2-[2-[4-(1-adamantyl)phenyl]phenyl]-4-[3-(5-isocyanonaphthalen-2-yl)phenyl]-6-phenyl-1,3,5-triazine has a molecular weight of 670.86 g/mol, XLogP of 12.38, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(1-adamantyl)phenyl]phenyl]-4-[3-(5-isocyanonaphthalen-2-yl)phenyl]-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 168808290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).