4-[4-[3-[4-[4,6-bis(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-1-adamantyl]phenyl]benzonitrile

C53H53N3 — CID 164818505

IUPAC4-[4-[3-[4-[4,6-bis(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-1-adamantyl]phenyl]benzonitrile
SMILESCC(C)(C)c1ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)nc(-c3ccc(C45CC6CC(CC(c7ccc(-c8ccc(C#N)cc8)cc7)(C6)C4)C5)cc3)n2)cc1
InChIInChI=1S/C53H53N3/c1-50(2,3)43-19-13-40(14-20-43)47-28-48(41-15-21-44(22-16-41)51(4,5)6)56-49(55-47)42-17-25-46(26-18-42)53-31-36-27-37(32-53)30-52(29-36,34-53)45-23-11-39(12-24-45)38-9-7-35(33-54)8-10-38/h7-26,28,36-37H,27,29-32,34H2,1-6H3
InChIKeyOFOXYTNUIDTNLH-UHFFFAOYSA-N
MW732.03 g/mol
LogP13.40
Rot. Bonds6

About 4-[4-[3-[4-[4,6-bis(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-1-adamantyl]phenyl]benzonitrile

4-[4-[3-[4-[4,6-bis(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-1-adamantyl]phenyl]benzonitrile (PubChem CID 164818505) has the molecular formula C53H53N3 and a molecular weight of 732.03 g/mol. Its IUPAC name is 4-[4-[3-[4-[4,6-bis(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-1-adamantyl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[3-[4-[4,6-bis(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-1-adamantyl]phenyl]benzonitrile
PubChem CID164818505
Molecular FormulaC53H53N3
Molecular Weight732.03 g/mol
Exact Mass731.42
IUPAC Name4-[4-[3-[4-[4,6-bis(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-1-adamantyl]phenyl]benzonitrile
SMILESCC(C)(C)c1ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)nc(-c3ccc(C45CC6CC(CC(c7ccc(-c8ccc(C#N)cc8)cc7)(C6)C4)C5)cc3)n2)cc1
InChIInChI=1S/C53H53N3/c1-50(2,3)43-19-13-40(14-20-43)47-28-48(41-15-21-44(22-16-41)51(4,5)6)56-49(55-47)42-17-25-46(26-18-42)53-31-36-27-37(32-53)30-52(29-36,34-53)45-23-11-39(12-24-45)38-9-7-35(33-54)8-10-38/h7-26,28,36-37H,27,29-32,34H2,1-6H3
InChIKeyOFOXYTNUIDTNLH-UHFFFAOYSA-N
XLogP13.40
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.03
LogP ≤ 513.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-[3-[4-[6-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-2-yl]phenyl]-1-adamantyl]phenyl]benzonitrile;4-[4-[3-[4-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-1-adamantyl]phenyl]benzonitrile
CID 164971413
4-[4-[3-[4-[6-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-2-yl]phenyl]-1-adamantyl]phenyl]benzonitrile;4-[4-[3-[4-[4-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-1-adamantyl]phenyl]benzonitrile
CID 165011992
3-[4-[3-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-1-adamantyl]phenyl]benzonitrile
CID 164818569
4-[4-[4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1-adamantyl]phenyl]naphthalen-1-yl]benzonitrile
CID 164818606
4-[6-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-2-phenylpyrimidin-4-yl]benzonitrile
CID 174078563
4-[4-[3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-methylphenyl]-1-adamantyl]-2-methylphenyl]benzonitrile
CID 164818726
4-[4-[4,6-bis[3-[4-(1-adamantyl)phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 168808054
4-[3-[4-[4-(1-adamantyl)phenyl]-6-[3-(4-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 168808424
4-[4-[4,6-bis[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 174078148
5-[3-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1-adamantyl]naphthalene-2-carbonitrile
CID 164818521
1-[4-[4-(4-tert-butylphenyl)phenyl]phenyl]adamantane
CID 170924975
4-[3-[4-[4-(1-adamantyl)phenyl]-6-(3-pyridin-4-ylphenyl)-1,3,5-triazin-2-yl]-5-(3-phenylphenyl)phenyl]benzonitrile
CID 168808155

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[4-[4,6-bis(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-1-adamantyl]phenyl]benzonitrile?
The IUPAC name of 4-[4-[3-[4-[4,6-bis(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-1-adamantyl]phenyl]benzonitrile (CID 164818505) is 4-[4-[3-[4-[4,6-bis(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-1-adamantyl]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[3-[4-[4,6-bis(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-1-adamantyl]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[3-[4-[4,6-bis(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-1-adamantyl]phenyl]benzonitrile is CC(C)(C)c1ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)nc(-c3ccc(C45CC6CC(CC(c7ccc(-c8ccc(C#N)cc8)cc7)(C6)C4)C5)cc3)n2)cc1.
What is the InChIKey of 4-[4-[3-[4-[4,6-bis(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-1-adamantyl]phenyl]benzonitrile?
The InChIKey is OFOXYTNUIDTNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H53N3/c1-50(2,3)43-19-13-40(14-20-43)47-28-48(41-15-21-44(22-16-41)51(4,5)6)56-49(55-47)42-17-25-46(26-18-42)53-31-36-27-37(32-53)30-52(29-36,34-53)45-23-11-39(12-24-45)38-9-7-35(33-54)8-10-38/h7-26,28,36-37H,27,29-32,34H2,1-6H3.
What are the key properties of 4-[4-[3-[4-[4,6-bis(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-1-adamantyl]phenyl]benzonitrile?
4-[4-[3-[4-[4,6-bis(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-1-adamantyl]phenyl]benzonitrile has a molecular weight of 732.03 g/mol, XLogP of 13.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[4-[4,6-bis(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-1-adamantyl]phenyl]benzonitrile is sourced from PubChem (CID 164818505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).