2-[3-[4-(1-adamantyl)cyclohexa-2,4-dien-1-yl]-5-pyridin-3-ylphenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine

C54H46N4 — CID 147355006

IUPAC2-[3-[4-(1-adamantyl)cyclohexa-2,4-dien-1-yl]-5-pyridin-3-ylphenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
SMILESC1=CC(c2cc(-c3cccnc3)cc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccc(-c5ccccc5)cc4)n3)c2)CC=C1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C54H46N4/c1-3-8-39(9-4-1)41-13-17-44(18-14-41)51-56-52(45-19-15-42(16-20-45)40-10-5-2-6-11-40)58-53(57-51)49-30-47(29-48(31-49)46-12-7-25-55-35-46)43-21-23-50(24-22-43)54-32-36-26-37(33-54)28-38(27-36)34-54/h1-21,23-25,29-31,35-38,43H,22,26-28,32-34H2
InChIKeyDGDIDORVIXFMMO-UHFFFAOYSA-N
MW750.99 g/mol
LogP13.45
Rot. Bonds8

About 2-[3-[4-(1-adamantyl)cyclohexa-2,4-dien-1-yl]-5-pyridin-3-ylphenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine

2-[3-[4-(1-adamantyl)cyclohexa-2,4-dien-1-yl]-5-pyridin-3-ylphenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine (PubChem CID 147355006) has the molecular formula C54H46N4 and a molecular weight of 750.99 g/mol. Its IUPAC name is 2-[3-[4-(1-adamantyl)cyclohexa-2,4-dien-1-yl]-5-pyridin-3-ylphenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-[3-[4-(1-adamantyl)cyclohexa-2,4-dien-1-yl]-5-pyridin-3-ylphenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
PubChem CID147355006
Molecular FormulaC54H46N4
Molecular Weight750.99 g/mol
Exact Mass750.37
IUPAC Name2-[3-[4-(1-adamantyl)cyclohexa-2,4-dien-1-yl]-5-pyridin-3-ylphenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
SMILESC1=CC(c2cc(-c3cccnc3)cc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccc(-c5ccccc5)cc4)n3)c2)CC=C1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C54H46N4/c1-3-8-39(9-4-1)41-13-17-44(18-14-41)51-56-52(45-19-15-42(16-20-45)40-10-5-2-6-11-40)58-53(57-51)49-30-47(29-48(31-49)46-12-7-25-55-35-46)43-21-23-50(24-22-43)54-32-36-26-37(33-54)28-38(27-36)34-54/h1-21,23-25,29-31,35-38,43H,22,26-28,32-34H2
InChIKeyDGDIDORVIXFMMO-UHFFFAOYSA-N
XLogP13.45
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.99
LogP ≤ 513.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-phenyl-4,6-bis(3-phenyl-5-pyridin-3-ylphenyl)-1,3,5-triazine
CID 118344700
2-[3-(4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)-5-pyridin-3-ylphenyl]-4,6-diphenyl-1,3,5-triazine
CID 176633340
2-[3,5-bis(4-pyrimidin-2-ylphenyl)phenyl]-4-(4-phenylcyclohexa-1,5-dien-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 122543049
2-[3-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)-5-pyridin-3-ylphenyl]-4,6-diphenyl-1,3,5-triazine
CID 176633274
2-[3,5-di(anthracen-2-yl)phenyl]-4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine
CID 142369921
2,4-dimethyl-6-[4-[4-methyl-6-[3-(4-methyl-6-phenyl-1,3,5-triazin-2-yl)-5-pyridin-3-ylphenyl]-1,3,5-triazin-2-yl]phenyl]-1,3,5-triazine
CID 176842864
2-(3-bromo-5-pyridin-3-ylphenyl)-4,6-bis(4-pyridin-3-ylphenyl)-1,3,5-triazine
CID 155195987
2-(3-bromo-5-pyridin-3-ylphenyl)-4-(4-phenylphenyl)-6-(4-pyridin-4-ylphenyl)-1,3,5-triazine
CID 155708586
2-naphthalen-2-yl-4-(4-phenylphenyl)-6-[4-(3-pyridin-3-ylphenyl)phenyl]-1,3,5-triazine
CID 146587202
3-(3,5-diphenylphenyl)pyridine
CID 141411458
2,4-dinaphthalen-2-yl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine
CID 122416192
2-[3-[3-[4-(3-phenylphenyl)phenyl]phenyl]phenyl]-4,6-dipyridin-3-yl-1,3,5-triazine
CID 153435459

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(1-adamantyl)cyclohexa-2,4-dien-1-yl]-5-pyridin-3-ylphenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine?
The IUPAC name of 2-[3-[4-(1-adamantyl)cyclohexa-2,4-dien-1-yl]-5-pyridin-3-ylphenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine (CID 147355006) is 2-[3-[4-(1-adamantyl)cyclohexa-2,4-dien-1-yl]-5-pyridin-3-ylphenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-[3-[4-(1-adamantyl)cyclohexa-2,4-dien-1-yl]-5-pyridin-3-ylphenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-[3-[4-(1-adamantyl)cyclohexa-2,4-dien-1-yl]-5-pyridin-3-ylphenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine is C1=CC(c2cc(-c3cccnc3)cc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccc(-c5ccccc5)cc4)n3)c2)CC=C1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[3-[4-(1-adamantyl)cyclohexa-2,4-dien-1-yl]-5-pyridin-3-ylphenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine?
The InChIKey is DGDIDORVIXFMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H46N4/c1-3-8-39(9-4-1)41-13-17-44(18-14-41)51-56-52(45-19-15-42(16-20-45)40-10-5-2-6-11-40)58-53(57-51)49-30-47(29-48(31-49)46-12-7-25-55-35-46)43-21-23-50(24-22-43)54-32-36-26-37(33-54)28-38(27-36)34-54/h1-21,23-25,29-31,35-38,43H,22,26-28,32-34H2.
What are the key properties of 2-[3-[4-(1-adamantyl)cyclohexa-2,4-dien-1-yl]-5-pyridin-3-ylphenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine?
2-[3-[4-(1-adamantyl)cyclohexa-2,4-dien-1-yl]-5-pyridin-3-ylphenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine has a molecular weight of 750.99 g/mol, XLogP of 13.45, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(1-adamantyl)cyclohexa-2,4-dien-1-yl]-5-pyridin-3-ylphenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 147355006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).