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

C51H35N3 — CID 153302675

IUPAC3-[2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-6-(4-phenylphenyl)pyrimidin-4-yl]benzonitrile
SMILESCC1(C)c2ccccc2C2(c3ccccc3-c3ccc(-c4nc(-c5ccc(-c6ccccc6)cc5)cc(-c5cccc(C#N)c5)n4)cc32)c2ccccc21
InChIInChI=1S/C51H35N3/c1-50(2)42-19-8-10-21-44(42)51(45-22-11-9-20-43(45)50)41-18-7-6-17-39(41)40-28-27-38(30-46(40)51)49-53-47(31-48(54-49)37-16-12-13-33(29-37)32-52)36-25-23-35(24-26-36)34-14-4-3-5-15-34/h3-31H,1-2H3
InChIKeyBSQCLIKOXISEIC-UHFFFAOYSA-N
MW689.86 g/mol
LogP12.02
Rot. Bonds4

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

3-[2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-6-(4-phenylphenyl)pyrimidin-4-yl]benzonitrile (PubChem CID 153302675) has the molecular formula C51H35N3 and a molecular weight of 689.86 g/mol. Its IUPAC name is 3-[2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-6-(4-phenylphenyl)pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-6-(4-phenylphenyl)pyrimidin-4-yl]benzonitrile
PubChem CID153302675
Molecular FormulaC51H35N3
Molecular Weight689.86 g/mol
Exact Mass689.28
IUPAC Name3-[2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-6-(4-phenylphenyl)pyrimidin-4-yl]benzonitrile
SMILESCC1(C)c2ccccc2C2(c3ccccc3-c3ccc(-c4nc(-c5ccc(-c6ccccc6)cc5)cc(-c5cccc(C#N)c5)n4)cc32)c2ccccc21
InChIInChI=1S/C51H35N3/c1-50(2)42-19-8-10-21-44(42)51(45-22-11-9-20-43(45)50)41-18-7-6-17-39(41)40-28-27-38(30-46(40)51)49-53-47(31-48(54-49)37-16-12-13-33(29-37)32-52)36-25-23-35(24-26-36)34-14-4-3-5-15-34/h3-31H,1-2H3
InChIKeyBSQCLIKOXISEIC-UHFFFAOYSA-N
XLogP12.02
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.86
LogP ≤ 512.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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
3-[3-[4-[2-(10,10-dimethylspiro[anthracene-9,9'-fluorene]-2-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]benzonitrile
CID 166995533
3-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 153302526
3-[3-[4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]benzonitrile
CID 166995915
7'-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile
CID 162775697
9,9-dimethyl-7-[4-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]fluorene-2-carbonitrile
CID 162775748
2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-4-phenyl-6-(2-phenylphenyl)pyrimidine
CID 146495529
2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidine
CID 146632493
2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 153302504
3-[3-[9-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]fluoren-9-yl]phenyl]benzonitrile
CID 146538977
6-[4-[3-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-9,9'-spirobi[fluorene]-2-carbonitrile
CID 162776189
4-phenyl-2-[4-[4-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidin-2-yl]phenyl]phenyl]-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidine
CID 88557841

Frequently Asked Questions

What is the IUPAC name of 3-[2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-6-(4-phenylphenyl)pyrimidin-4-yl]benzonitrile?
The IUPAC name of 3-[2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-6-(4-phenylphenyl)pyrimidin-4-yl]benzonitrile (CID 153302675) is 3-[2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-6-(4-phenylphenyl)pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 3-[2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-6-(4-phenylphenyl)pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 3-[2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-6-(4-phenylphenyl)pyrimidin-4-yl]benzonitrile is CC1(C)c2ccccc2C2(c3ccccc3-c3ccc(-c4nc(-c5ccc(-c6ccccc6)cc5)cc(-c5cccc(C#N)c5)n4)cc32)c2ccccc21.
What is the InChIKey of 3-[2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-6-(4-phenylphenyl)pyrimidin-4-yl]benzonitrile?
The InChIKey is BSQCLIKOXISEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H35N3/c1-50(2)42-19-8-10-21-44(42)51(45-22-11-9-20-43(45)50)41-18-7-6-17-39(41)40-28-27-38(30-46(40)51)49-53-47(31-48(54-49)37-16-12-13-33(29-37)32-52)36-25-23-35(24-26-36)34-14-4-3-5-15-34/h3-31H,1-2H3.
What are the key properties of 3-[2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-6-(4-phenylphenyl)pyrimidin-4-yl]benzonitrile?
3-[2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-6-(4-phenylphenyl)pyrimidin-4-yl]benzonitrile has a molecular weight of 689.86 g/mol, XLogP of 12.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-6-(4-phenylphenyl)pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 153302675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).