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

C49H39N3 — CID 168808470

IUPAC2-[4-[4-(1-adamantyl)phenyl]naphthalen-2-yl]-4-naphthalen-1-yl-6-naphthalen-2-yl-1,3,5-triazine
SMILESc1ccc2cc(-c3nc(-c4cc(-c5ccc(C67CC8CC(CC(C8)C6)C7)cc5)c5ccccc5c4)nc(-c4cccc5ccccc45)n3)ccc2c1
InChIInChI=1S/C49H39N3/c1-2-10-37-25-39(17-16-34(37)8-1)46-50-47(52-48(51-46)44-15-7-12-35-9-3-5-13-42(35)44)40-26-38-11-4-6-14-43(38)45(27-40)36-18-20-41(21-19-36)49-28-31-22-32(29-49)24-33(23-31)30-49/h1-21,25-27,31-33H,22-24,28-30H2
InChIKeyMUKBEEYFKMZVGA-UHFFFAOYSA-N
MW669.87 g/mol
LogP12.47
Rot. Bonds5

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

2-[4-[4-(1-adamantyl)phenyl]naphthalen-2-yl]-4-naphthalen-1-yl-6-naphthalen-2-yl-1,3,5-triazine (PubChem CID 168808470) has the molecular formula C49H39N3 and a molecular weight of 669.87 g/mol. Its IUPAC name is 2-[4-[4-(1-adamantyl)phenyl]naphthalen-2-yl]-4-naphthalen-1-yl-6-naphthalen-2-yl-1,3,5-triazine.

Molecular Properties

Compound Name2-[4-[4-(1-adamantyl)phenyl]naphthalen-2-yl]-4-naphthalen-1-yl-6-naphthalen-2-yl-1,3,5-triazine
PubChem CID168808470
Molecular FormulaC49H39N3
Molecular Weight669.87 g/mol
Exact Mass669.31
IUPAC Name2-[4-[4-(1-adamantyl)phenyl]naphthalen-2-yl]-4-naphthalen-1-yl-6-naphthalen-2-yl-1,3,5-triazine
SMILESc1ccc2cc(-c3nc(-c4cc(-c5ccc(C67CC8CC(CC(C8)C6)C7)cc5)c5ccccc5c4)nc(-c4cccc5ccccc45)n3)ccc2c1
InChIInChI=1S/C49H39N3/c1-2-10-37-25-39(17-16-34(37)8-1)46-50-47(52-48(51-46)44-15-7-12-35-9-3-5-13-42(35)44)40-26-38-11-4-6-14-43(38)45(27-40)36-18-20-41(21-19-36)49-28-31-22-32(29-49)24-33(23-31)30-49/h1-21,25-27,31-33H,22-24,28-30H2
InChIKeyMUKBEEYFKMZVGA-UHFFFAOYSA-N
XLogP12.47
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.87
LogP ≤ 512.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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
2,4-dinaphthalen-1-yl-6-[6-(2-naphthalen-2-ylphenyl)naphthalen-2-yl]-1,3,5-triazine
CID 174244399
2-[2-[4-(1-adamantyl)phenyl]phenyl]-4-[3-(5-isocyanonaphthalen-2-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 168808290
2-naphthalen-1-yl-4-(6-naphthalen-1-ylnaphthalen-2-yl)-6-(5-phenylnaphthalen-1-yl)-1,3,5-triazine
CID 177076826
2-naphthalen-2-yl-4-(4-naphthalen-2-ylnaphthalen-2-yl)-6-(3-naphthalen-2-ylphenyl)-1,3,5-triazine
CID 176587633
2-[9-[4-(1-adamantyl)phenyl]phenanthren-3-yl]-4-(4-isocyanophenyl)-6-phenyl-1,3,5-triazine
CID 168808224
2,4-dinaphthalen-2-yl-6-(4-phenylphenyl)-1,3,5-triazine;2-(3,5-diphenylphenyl)-4-naphthalen-1-yl-6-naphthalen-2-yl-1,3,5-triazine;2-naphthalen-1-yl-4-naphthalen-2-yl-6-[4-(4-naphthalen-1-ylphenyl)phenyl]-1,3,5-triazine;2-naphthalen-1-yl-4-naphthalen-2-yl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 165085308
2-naphthalen-1-yl-4,6-bis(4-naphthalen-2-ylphenyl)-1,3,5-triazine
CID 167133977
2-[2-[4-(1-adamantyl)phenyl]dibenzofuran-4-yl]-4-(9,9-dimethylfluoren-2-yl)-6-naphthalen-2-yl-1,3,5-triazine
CID 169054790
2,4-dinaphthalen-2-yl-6-(6-naphthalen-1-ylnaphthalen-2-yl)-1,3,5-triazine
CID 164745897
2-naphthalen-1-yl-4-[6-(2-naphthalen-2-ylphenyl)naphthalen-2-yl]-6-phenyl-1,3,5-triazine
CID 174244397

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(1-adamantyl)phenyl]naphthalen-2-yl]-4-naphthalen-1-yl-6-naphthalen-2-yl-1,3,5-triazine?
The IUPAC name of 2-[4-[4-(1-adamantyl)phenyl]naphthalen-2-yl]-4-naphthalen-1-yl-6-naphthalen-2-yl-1,3,5-triazine (CID 168808470) is 2-[4-[4-(1-adamantyl)phenyl]naphthalen-2-yl]-4-naphthalen-1-yl-6-naphthalen-2-yl-1,3,5-triazine.
What is the SMILES notation for 2-[4-[4-(1-adamantyl)phenyl]naphthalen-2-yl]-4-naphthalen-1-yl-6-naphthalen-2-yl-1,3,5-triazine?
The canonical SMILES for 2-[4-[4-(1-adamantyl)phenyl]naphthalen-2-yl]-4-naphthalen-1-yl-6-naphthalen-2-yl-1,3,5-triazine is c1ccc2cc(-c3nc(-c4cc(-c5ccc(C67CC8CC(CC(C8)C6)C7)cc5)c5ccccc5c4)nc(-c4cccc5ccccc45)n3)ccc2c1.
What is the InChIKey of 2-[4-[4-(1-adamantyl)phenyl]naphthalen-2-yl]-4-naphthalen-1-yl-6-naphthalen-2-yl-1,3,5-triazine?
The InChIKey is MUKBEEYFKMZVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H39N3/c1-2-10-37-25-39(17-16-34(37)8-1)46-50-47(52-48(51-46)44-15-7-12-35-9-3-5-13-42(35)44)40-26-38-11-4-6-14-43(38)45(27-40)36-18-20-41(21-19-36)49-28-31-22-32(29-49)24-33(23-31)30-49/h1-21,25-27,31-33H,22-24,28-30H2.
What are the key properties of 2-[4-[4-(1-adamantyl)phenyl]naphthalen-2-yl]-4-naphthalen-1-yl-6-naphthalen-2-yl-1,3,5-triazine?
2-[4-[4-(1-adamantyl)phenyl]naphthalen-2-yl]-4-naphthalen-1-yl-6-naphthalen-2-yl-1,3,5-triazine has a molecular weight of 669.87 g/mol, XLogP of 12.47, 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)phenyl]naphthalen-2-yl]-4-naphthalen-1-yl-6-naphthalen-2-yl-1,3,5-triazine is sourced from PubChem (CID 168808470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).