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

C48H38N4 — CID 168807895

IUPAC2-[4-(1-adamantyl)phenyl]-4-[4-[2-(4-isocyanophenyl)phenyl]phenyl]-6-naphthalen-1-yl-1,3,5-triazine
SMILES[C-]#[N+]c1ccc(-c2ccccc2-c2ccc(-c3nc(-c4ccc(C56CC7CC(CC(C7)C5)C6)cc4)nc(-c4cccc5ccccc45)n3)cc2)cc1
InChIInChI=1S/C48H38N4/c1-49-40-23-19-36(20-24-40)42-10-5-4-9-41(42)35-13-15-37(16-14-35)45-50-46(52-47(51-45)44-12-6-8-34-7-2-3-11-43(34)44)38-17-21-39(22-18-38)48-28-31-25-32(29-48)27-33(26-31)30-48/h2-24,31-33H,25-30H2
InChIKeyNYQKQNSRXQAUFE-UHFFFAOYSA-N
MW670.86 g/mol
LogP12.38
Rot. Bonds6

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

2-[4-(1-adamantyl)phenyl]-4-[4-[2-(4-isocyanophenyl)phenyl]phenyl]-6-naphthalen-1-yl-1,3,5-triazine (PubChem CID 168807895) has the molecular formula C48H38N4 and a molecular weight of 670.86 g/mol. Its IUPAC name is 2-[4-(1-adamantyl)phenyl]-4-[4-[2-(4-isocyanophenyl)phenyl]phenyl]-6-naphthalen-1-yl-1,3,5-triazine.

Molecular Properties

Compound Name2-[4-(1-adamantyl)phenyl]-4-[4-[2-(4-isocyanophenyl)phenyl]phenyl]-6-naphthalen-1-yl-1,3,5-triazine
PubChem CID168807895
Molecular FormulaC48H38N4
Molecular Weight670.86 g/mol
Exact Mass670.31
IUPAC Name2-[4-(1-adamantyl)phenyl]-4-[4-[2-(4-isocyanophenyl)phenyl]phenyl]-6-naphthalen-1-yl-1,3,5-triazine
SMILES[C-]#[N+]c1ccc(-c2ccccc2-c2ccc(-c3nc(-c4ccc(C56CC7CC(CC(C7)C5)C6)cc4)nc(-c4cccc5ccccc45)n3)cc2)cc1
InChIInChI=1S/C48H38N4/c1-49-40-23-19-36(20-24-40)42-10-5-4-9-41(42)35-13-15-37(16-14-35)45-50-46(52-47(51-45)44-12-6-8-34-7-2-3-11-43(34)44)38-17-21-39(22-18-38)48-28-31-25-32(29-48)27-33(26-31)30-48/h2-24,31-33H,25-30H2
InChIKeyNYQKQNSRXQAUFE-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-[9-[4-(1-adamantyl)phenyl]phenanthren-3-yl]-4-(4-isocyanophenyl)-6-phenyl-1,3,5-triazine
CID 168808224
2-[4-[4-(1-adamantyl)naphthalen-1-yl]phenyl]-4,6-bis(4-isocyanophenyl)-1,3,5-triazine
CID 168808115
2-[4-[4-(1-adamantyl)phenyl]naphthalen-2-yl]-4-naphthalen-1-yl-6-naphthalen-2-yl-1,3,5-triazine
CID 168808470
2-[2-[4-(1-adamantyl)phenyl]phenyl]-4-[3-(5-isocyanonaphthalen-2-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 168808290
2-[4-[4-(1-adamantyl)phenyl]phenyl]-4-(9,10-diphenylanthracen-2-yl)-6-(4-isocyanophenyl)-1,3,5-triazine
CID 168808289
2-[10-[4-(1-adamantyl)phenyl]anthracen-9-yl]-4-(3,5-diphenylphenyl)-6-(4-isocyanophenyl)-1,3,5-triazine
CID 168807999
2-[3-[4-(1-adamantyl)phenyl]-5-phenylphenyl]-4-(5-isocyanonaphthalen-1-yl)-6-naphthalen-2-yl-1,3,5-triazine
CID 168808603
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
4-[4-[4-[3-[4-(1-adamantyl)phenyl]phenyl]-6-(4-isocyanophenyl)-1,3,5-triazin-2-yl]phenyl]pyridine-3-carbonitrile
CID 168808000
2-[4-(1-adamantyl)phenyl]-4-dibenzofuran-1-yl-6-(4-phenylphenyl)-1,3,5-triazine
CID 177112962
6-(1-adamantyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-(4-isocyanophenyl)carbazole
CID 168808083

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-adamantyl)phenyl]-4-[4-[2-(4-isocyanophenyl)phenyl]phenyl]-6-naphthalen-1-yl-1,3,5-triazine?
The IUPAC name of 2-[4-(1-adamantyl)phenyl]-4-[4-[2-(4-isocyanophenyl)phenyl]phenyl]-6-naphthalen-1-yl-1,3,5-triazine (CID 168807895) is 2-[4-(1-adamantyl)phenyl]-4-[4-[2-(4-isocyanophenyl)phenyl]phenyl]-6-naphthalen-1-yl-1,3,5-triazine.
What is the SMILES notation for 2-[4-(1-adamantyl)phenyl]-4-[4-[2-(4-isocyanophenyl)phenyl]phenyl]-6-naphthalen-1-yl-1,3,5-triazine?
The canonical SMILES for 2-[4-(1-adamantyl)phenyl]-4-[4-[2-(4-isocyanophenyl)phenyl]phenyl]-6-naphthalen-1-yl-1,3,5-triazine is [C-]#[N+]c1ccc(-c2ccccc2-c2ccc(-c3nc(-c4ccc(C56CC7CC(CC(C7)C5)C6)cc4)nc(-c4cccc5ccccc45)n3)cc2)cc1.
What is the InChIKey of 2-[4-(1-adamantyl)phenyl]-4-[4-[2-(4-isocyanophenyl)phenyl]phenyl]-6-naphthalen-1-yl-1,3,5-triazine?
The InChIKey is NYQKQNSRXQAUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H38N4/c1-49-40-23-19-36(20-24-40)42-10-5-4-9-41(42)35-13-15-37(16-14-35)45-50-46(52-47(51-45)44-12-6-8-34-7-2-3-11-43(34)44)38-17-21-39(22-18-38)48-28-31-25-32(29-48)27-33(26-31)30-48/h2-24,31-33H,25-30H2.
What are the key properties of 2-[4-(1-adamantyl)phenyl]-4-[4-[2-(4-isocyanophenyl)phenyl]phenyl]-6-naphthalen-1-yl-1,3,5-triazine?
2-[4-(1-adamantyl)phenyl]-4-[4-[2-(4-isocyanophenyl)phenyl]phenyl]-6-naphthalen-1-yl-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-[4-(1-adamantyl)phenyl]-4-[4-[2-(4-isocyanophenyl)phenyl]phenyl]-6-naphthalen-1-yl-1,3,5-triazine is sourced from PubChem (CID 168807895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).