3-[3-[4-[2-(10,10-dimethylspiro[anthracene-9,9'-fluorene]-2-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]benzonitrile

C57H39N3 — CID 166995533

IUPAC3-[3-[4-[2-(10,10-dimethylspiro[anthracene-9,9'-fluorene]-2-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]benzonitrile
SMILESCC1(C)c2ccccc2C2(c3ccccc3-c3ccccc32)c2cc(-c3ccccc3-c3cc(-c4ccccc4)nc(-c4cccc(-c5cccc(C#N)c5)c4)n3)ccc21
InChIInChI=1S/C57H39N3/c1-56(2)49-28-12-13-29-51(49)57(47-26-10-8-23-44(47)45-24-9-11-27-48(45)57)52-34-41(30-31-50(52)56)43-22-6-7-25-46(43)54-35-53(38-17-4-3-5-18-38)59-55(60-54)42-21-15-20-40(33-42)39-19-14-16-37(32-39)36-58/h3-35H,1-2H3
InChIKeyWHCGRBIJGPTDRG-UHFFFAOYSA-N
MW765.96 g/mol
LogP13.69
Rot. Bonds5

About 3-[3-[4-[2-(10,10-dimethylspiro[anthracene-9,9'-fluorene]-2-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]benzonitrile

3-[3-[4-[2-(10,10-dimethylspiro[anthracene-9,9'-fluorene]-2-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]benzonitrile (PubChem CID 166995533) has the molecular formula C57H39N3 and a molecular weight of 765.96 g/mol. Its IUPAC name is 3-[3-[4-[2-(10,10-dimethylspiro[anthracene-9,9'-fluorene]-2-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name3-[3-[4-[2-(10,10-dimethylspiro[anthracene-9,9'-fluorene]-2-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]benzonitrile
PubChem CID166995533
Molecular FormulaC57H39N3
Molecular Weight765.96 g/mol
Exact Mass765.31
IUPAC Name3-[3-[4-[2-(10,10-dimethylspiro[anthracene-9,9'-fluorene]-2-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]benzonitrile
SMILESCC1(C)c2ccccc2C2(c3ccccc3-c3ccccc32)c2cc(-c3ccccc3-c3cc(-c4ccccc4)nc(-c4cccc(-c5cccc(C#N)c5)c4)n3)ccc21
InChIInChI=1S/C57H39N3/c1-56(2)49-28-12-13-29-51(49)57(47-26-10-8-23-44(47)45-24-9-11-27-48(45)57)52-34-41(30-31-50(52)56)43-22-6-7-25-46(43)54-35-53(38-17-4-3-5-18-38)59-55(60-54)42-21-15-20-40(33-42)39-19-14-16-37(32-39)36-58/h3-35H,1-2H3
InChIKeyWHCGRBIJGPTDRG-UHFFFAOYSA-N
XLogP13.69
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.96
LogP ≤ 513.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[3-[4-[2-(10,10-dimethylspiro[anthracene-9,9'-fluorene]-2-yl)phenyl]-6-phenylpyrimidin-2-yl]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-[2-(10,10-dimethylspiro[anthracene-9,9'-fluorene]-2-yl)phenyl]-6-phenyl-2-(3-phenylphenyl)pyrimidine
CID 166995660
3-[2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-6-(4-phenylphenyl)pyrimidin-4-yl]benzonitrile
CID 153302675
3-[3-[4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]benzonitrile
CID 166995915
3-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 153302526
2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-4-phenyl-6-(2-phenylphenyl)pyrimidine
CID 146495529
3-[2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-6-phenylpyrimidin-4-yl]benzonitrile;3-[2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)-6-phenylpyrimidin-4-yl]benzonitrile;3-[2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-6-phenylpyrimidin-4-yl]benzonitrile;3-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 161251702
4-[4-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-6-phenylpyrimidin-2-yl]benzonitrile;4-[6-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)-2-phenylpyrimidin-4-yl]benzonitrile;4-[6-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-2-phenylpyrimidin-4-yl]benzonitrile
CID 158050796
CID 146184527
CID 146184527
2-[2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)pyrimidine
CID 146495558
9,9-dimethyl-7-[4-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]fluorene-2-carbonitrile
CID 162775748
2-[2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 166996046
7'-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile
CID 162775697

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[2-(10,10-dimethylspiro[anthracene-9,9'-fluorene]-2-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]benzonitrile?
The IUPAC name of 3-[3-[4-[2-(10,10-dimethylspiro[anthracene-9,9'-fluorene]-2-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]benzonitrile (CID 166995533) is 3-[3-[4-[2-(10,10-dimethylspiro[anthracene-9,9'-fluorene]-2-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]benzonitrile.
What is the SMILES notation for 3-[3-[4-[2-(10,10-dimethylspiro[anthracene-9,9'-fluorene]-2-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]benzonitrile?
The canonical SMILES for 3-[3-[4-[2-(10,10-dimethylspiro[anthracene-9,9'-fluorene]-2-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]benzonitrile is CC1(C)c2ccccc2C2(c3ccccc3-c3ccccc32)c2cc(-c3ccccc3-c3cc(-c4ccccc4)nc(-c4cccc(-c5cccc(C#N)c5)c4)n3)ccc21.
What is the InChIKey of 3-[3-[4-[2-(10,10-dimethylspiro[anthracene-9,9'-fluorene]-2-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]benzonitrile?
The InChIKey is WHCGRBIJGPTDRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H39N3/c1-56(2)49-28-12-13-29-51(49)57(47-26-10-8-23-44(47)45-24-9-11-27-48(45)57)52-34-41(30-31-50(52)56)43-22-6-7-25-46(43)54-35-53(38-17-4-3-5-18-38)59-55(60-54)42-21-15-20-40(33-42)39-19-14-16-37(32-39)36-58/h3-35H,1-2H3.
What are the key properties of 3-[3-[4-[2-(10,10-dimethylspiro[anthracene-9,9'-fluorene]-2-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]benzonitrile?
3-[3-[4-[2-(10,10-dimethylspiro[anthracene-9,9'-fluorene]-2-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]benzonitrile has a molecular weight of 765.96 g/mol, XLogP of 13.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[2-(10,10-dimethylspiro[anthracene-9,9'-fluorene]-2-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]benzonitrile is sourced from PubChem (CID 166995533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).