4-[3-[3-[7-(6-naphthalen-2-yl-2-phenylpyrimidin-4-yl)-9-phenylcarbazol-2-yl]-1-adamantyl]phenyl]benzonitrile

C61H46N4 — CID 164818758

IUPAC4-[3-[3-[7-(6-naphthalen-2-yl-2-phenylpyrimidin-4-yl)-9-phenylcarbazol-2-yl]-1-adamantyl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2cccc(C34CC5CC(C3)CC(c3ccc6c7ccc(-c8cc(-c9ccc%10ccccc%10c9)nc(-c9ccccc9)n8)cc7n(-c7ccccc7)c6c3)(C5)C4)c2)cc1
InChIInChI=1S/C61H46N4/c62-38-40-18-20-44(21-19-40)47-14-9-15-50(30-47)60-34-41-28-42(35-60)37-61(36-41,39-60)51-25-27-54-53-26-24-49(31-57(53)65(58(54)32-51)52-16-5-2-6-17-52)56-33-55(63-59(64-56)45-11-3-1-4-12-45)48-23-22-43-10-7-8-13-46(43)29-48/h1-27,29-33,41-42H,28,34-37,39H2
InChIKeyUINNXPOEWUXFPQ-UHFFFAOYSA-N
MW835.07 g/mol
LogP15.06
Rot. Bonds7

About 4-[3-[3-[7-(6-naphthalen-2-yl-2-phenylpyrimidin-4-yl)-9-phenylcarbazol-2-yl]-1-adamantyl]phenyl]benzonitrile

4-[3-[3-[7-(6-naphthalen-2-yl-2-phenylpyrimidin-4-yl)-9-phenylcarbazol-2-yl]-1-adamantyl]phenyl]benzonitrile (PubChem CID 164818758) has the molecular formula C61H46N4 and a molecular weight of 835.07 g/mol. Its IUPAC name is 4-[3-[3-[7-(6-naphthalen-2-yl-2-phenylpyrimidin-4-yl)-9-phenylcarbazol-2-yl]-1-adamantyl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[3-[3-[7-(6-naphthalen-2-yl-2-phenylpyrimidin-4-yl)-9-phenylcarbazol-2-yl]-1-adamantyl]phenyl]benzonitrile
PubChem CID164818758
Molecular FormulaC61H46N4
Molecular Weight835.07 g/mol
Exact Mass834.37
IUPAC Name4-[3-[3-[7-(6-naphthalen-2-yl-2-phenylpyrimidin-4-yl)-9-phenylcarbazol-2-yl]-1-adamantyl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2cccc(C34CC5CC(C3)CC(c3ccc6c7ccc(-c8cc(-c9ccc%10ccccc%10c9)nc(-c9ccccc9)n8)cc7n(-c7ccccc7)c6c3)(C5)C4)c2)cc1
InChIInChI=1S/C61H46N4/c62-38-40-18-20-44(21-19-40)47-14-9-15-50(30-47)60-34-41-28-42(35-60)37-61(36-41,39-60)51-25-27-54-53-26-24-49(31-57(53)65(58(54)32-51)52-16-5-2-6-17-52)56-33-55(63-59(64-56)45-11-3-1-4-12-45)48-23-22-43-10-7-8-13-46(43)29-48/h1-27,29-33,41-42H,28,34-37,39H2
InChIKeyUINNXPOEWUXFPQ-UHFFFAOYSA-N
XLogP15.06
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.07
LogP ≤ 515.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[3-[3-[7-(6-naphthalen-2-yl-2-phenylpyrimidin-4-yl)-9-phenylcarbazol-2-yl]-1-adamantyl]phenyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-1-adamantyl]phenyl]benzonitrile
CID 165011992
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
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-[9-(4-cyanophenyl)-6-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]carbazol-2-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 174078976
5-[3-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1-adamantyl]naphthalene-2-carbonitrile
CID 164818521
4-[4-[4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1-adamantyl]phenyl]naphthalen-1-yl]benzonitrile
CID 164818606
3-[3-(4,6-diphenylpyrimidin-2-yl)-1-adamantyl]-9-phenylcarbazole
CID 155374933
4-[4-[3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-methylphenyl]-1-adamantyl]-2-methylphenyl]benzonitrile
CID 164818726
2-[4-[4-(1-adamantyl)phenyl]-6-(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-9-phenylcarbazole
CID 169054901
4-[3-[4-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-naphthalen-2-ylphenyl]benzonitrile
CID 174078073
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[3-[4-(1-adamantyl)phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 168808054

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-[7-(6-naphthalen-2-yl-2-phenylpyrimidin-4-yl)-9-phenylcarbazol-2-yl]-1-adamantyl]phenyl]benzonitrile?
The IUPAC name of 4-[3-[3-[7-(6-naphthalen-2-yl-2-phenylpyrimidin-4-yl)-9-phenylcarbazol-2-yl]-1-adamantyl]phenyl]benzonitrile (CID 164818758) is 4-[3-[3-[7-(6-naphthalen-2-yl-2-phenylpyrimidin-4-yl)-9-phenylcarbazol-2-yl]-1-adamantyl]phenyl]benzonitrile.
What is the SMILES notation for 4-[3-[3-[7-(6-naphthalen-2-yl-2-phenylpyrimidin-4-yl)-9-phenylcarbazol-2-yl]-1-adamantyl]phenyl]benzonitrile?
The canonical SMILES for 4-[3-[3-[7-(6-naphthalen-2-yl-2-phenylpyrimidin-4-yl)-9-phenylcarbazol-2-yl]-1-adamantyl]phenyl]benzonitrile is N#Cc1ccc(-c2cccc(C34CC5CC(C3)CC(c3ccc6c7ccc(-c8cc(-c9ccc%10ccccc%10c9)nc(-c9ccccc9)n8)cc7n(-c7ccccc7)c6c3)(C5)C4)c2)cc1.
What is the InChIKey of 4-[3-[3-[7-(6-naphthalen-2-yl-2-phenylpyrimidin-4-yl)-9-phenylcarbazol-2-yl]-1-adamantyl]phenyl]benzonitrile?
The InChIKey is UINNXPOEWUXFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H46N4/c62-38-40-18-20-44(21-19-40)47-14-9-15-50(30-47)60-34-41-28-42(35-60)37-61(36-41,39-60)51-25-27-54-53-26-24-49(31-57(53)65(58(54)32-51)52-16-5-2-6-17-52)56-33-55(63-59(64-56)45-11-3-1-4-12-45)48-23-22-43-10-7-8-13-46(43)29-48/h1-27,29-33,41-42H,28,34-37,39H2.
What are the key properties of 4-[3-[3-[7-(6-naphthalen-2-yl-2-phenylpyrimidin-4-yl)-9-phenylcarbazol-2-yl]-1-adamantyl]phenyl]benzonitrile?
4-[3-[3-[7-(6-naphthalen-2-yl-2-phenylpyrimidin-4-yl)-9-phenylcarbazol-2-yl]-1-adamantyl]phenyl]benzonitrile has a molecular weight of 835.07 g/mol, XLogP of 15.06, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-[7-(6-naphthalen-2-yl-2-phenylpyrimidin-4-yl)-9-phenylcarbazol-2-yl]-1-adamantyl]phenyl]benzonitrile is sourced from PubChem (CID 164818758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).