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

C43H33N5 — CID 168808115

IUPAC2-[4-[4-(1-adamantyl)naphthalen-1-yl]phenyl]-4,6-bis(4-isocyanophenyl)-1,3,5-triazine
SMILES[C-]#[N+]c1ccc(-c2nc(-c3ccc([N+]#[C-])cc3)nc(-c3ccc(-c4ccc(C56CC7CC(CC(C7)C5)C6)c5ccccc45)cc3)n2)cc1
InChIInChI=1S/C43H33N5/c1-44-34-15-11-32(12-16-34)41-46-40(47-42(48-41)33-13-17-35(45-2)18-14-33)31-9-7-30(8-10-31)36-19-20-39(38-6-4-3-5-37(36)38)43-24-27-21-28(25-43)23-29(22-27)26-43/h3-20,27-29H,21-26H2
InChIKeyPEKXVJNIDYDGMG-UHFFFAOYSA-N
MW619.77 g/mol
LogP11.26
Rot. Bonds5

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

2-[4-[4-(1-adamantyl)naphthalen-1-yl]phenyl]-4,6-bis(4-isocyanophenyl)-1,3,5-triazine (PubChem CID 168808115) has the molecular formula C43H33N5 and a molecular weight of 619.77 g/mol. Its IUPAC name is 2-[4-[4-(1-adamantyl)naphthalen-1-yl]phenyl]-4,6-bis(4-isocyanophenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-[4-[4-(1-adamantyl)naphthalen-1-yl]phenyl]-4,6-bis(4-isocyanophenyl)-1,3,5-triazine
PubChem CID168808115
Molecular FormulaC43H33N5
Molecular Weight619.77 g/mol
Exact Mass619.27
IUPAC Name2-[4-[4-(1-adamantyl)naphthalen-1-yl]phenyl]-4,6-bis(4-isocyanophenyl)-1,3,5-triazine
SMILES[C-]#[N+]c1ccc(-c2nc(-c3ccc([N+]#[C-])cc3)nc(-c3ccc(-c4ccc(C56CC7CC(CC(C7)C5)C6)c5ccccc45)cc3)n2)cc1
InChIInChI=1S/C43H33N5/c1-44-34-15-11-32(12-16-34)41-46-40(47-42(48-41)33-13-17-35(45-2)18-14-33)31-9-7-30(8-10-31)36-19-20-39(38-6-4-3-5-37(36)38)43-24-27-21-28(25-43)23-29(22-27)26-43/h3-20,27-29H,21-26H2
InChIKeyPEKXVJNIDYDGMG-UHFFFAOYSA-N
XLogP11.26
TPSA47.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.77
LogP ≤ 511.26
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-[4-[4-(1-adamantyl)naphthalen-1-yl]-2-isocyanophenyl]-4,6-diphenyl-1,3,5-triazine
CID 168808393
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-[4-[4-(1-adamantyl)phenyl]phenyl]-4-(9,10-diphenylanthracen-2-yl)-6-(4-isocyanophenyl)-1,3,5-triazine
CID 168808289
2-[7'-[4-(1-adamantyl)phenyl]spiro[cyclopentane-1,9'-fluorene]-2'-yl]-4-(4-isocyanophenyl)-6-phenyl-1,3,5-triazine
CID 168808389
2-[10-[4-(1-adamantyl)phenyl]anthracen-9-yl]-4-(3,5-diphenylphenyl)-6-(4-isocyanophenyl)-1,3,5-triazine
CID 168807999
1-[4-[4-(3-methyl-5-phenylphenyl)phenyl]naphthalen-1-yl]adamantane
CID 169055147
2-[5'-(4-isocyanophenyl)spiro[adamantane-2,9'-fluorene]-2'-yl]-4,6-diphenyl-1,3,5-triazine
CID 168798709
3-[4-[2-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-adamantyl]naphthalen-1-yl]-5-isocyanobenzonitrile
CID 164818583
7-(1-adamantyl)-4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,3-benzoxazole
CID 176872066
6-(1-adamantyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-(4-isocyanophenyl)carbazole
CID 168808083
2-[4-(1-adamantyl)naphthalen-1-yl]-4-[2-[4-(1-adamantyl)phenyl]dibenzofuran-4-yl]-6-phenyl-1,3,5-triazine
CID 169054715

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(1-adamantyl)naphthalen-1-yl]phenyl]-4,6-bis(4-isocyanophenyl)-1,3,5-triazine?
The IUPAC name of 2-[4-[4-(1-adamantyl)naphthalen-1-yl]phenyl]-4,6-bis(4-isocyanophenyl)-1,3,5-triazine (CID 168808115) is 2-[4-[4-(1-adamantyl)naphthalen-1-yl]phenyl]-4,6-bis(4-isocyanophenyl)-1,3,5-triazine.
What is the SMILES notation for 2-[4-[4-(1-adamantyl)naphthalen-1-yl]phenyl]-4,6-bis(4-isocyanophenyl)-1,3,5-triazine?
The canonical SMILES for 2-[4-[4-(1-adamantyl)naphthalen-1-yl]phenyl]-4,6-bis(4-isocyanophenyl)-1,3,5-triazine is [C-]#[N+]c1ccc(-c2nc(-c3ccc([N+]#[C-])cc3)nc(-c3ccc(-c4ccc(C56CC7CC(CC(C7)C5)C6)c5ccccc45)cc3)n2)cc1.
What is the InChIKey of 2-[4-[4-(1-adamantyl)naphthalen-1-yl]phenyl]-4,6-bis(4-isocyanophenyl)-1,3,5-triazine?
The InChIKey is PEKXVJNIDYDGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H33N5/c1-44-34-15-11-32(12-16-34)41-46-40(47-42(48-41)33-13-17-35(45-2)18-14-33)31-9-7-30(8-10-31)36-19-20-39(38-6-4-3-5-37(36)38)43-24-27-21-28(25-43)23-29(22-27)26-43/h3-20,27-29H,21-26H2.
What are the key properties of 2-[4-[4-(1-adamantyl)naphthalen-1-yl]phenyl]-4,6-bis(4-isocyanophenyl)-1,3,5-triazine?
2-[4-[4-(1-adamantyl)naphthalen-1-yl]phenyl]-4,6-bis(4-isocyanophenyl)-1,3,5-triazine has a molecular weight of 619.77 g/mol, XLogP of 11.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(1-adamantyl)naphthalen-1-yl]phenyl]-4,6-bis(4-isocyanophenyl)-1,3,5-triazine is sourced from PubChem (CID 168808115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).