3-[9-[3-(9,9-dimethylxanthen-4-yl)phenyl]-1,10-phenanthrolin-2-yl]benzonitrile

C40H27N3O — CID 166908825

IUPAC3-[9-[3-(9,9-dimethylxanthen-4-yl)phenyl]-1,10-phenanthrolin-2-yl]benzonitrile
SMILESCC1(C)c2ccccc2Oc2c(-c3cccc(-c4ccc5ccc6ccc(-c7cccc(C#N)c7)nc6c5n4)c3)cccc21
InChIInChI=1S/C40H27N3O/c1-40(2)32-13-3-4-15-36(32)44-39-31(12-7-14-33(39)40)28-9-6-11-30(23-28)35-21-19-27-17-16-26-18-20-34(42-37(26)38(27)43-35)29-10-5-8-25(22-29)24-41/h3-23H,1-2H3
InChIKeyMVKJAEPPNKCEOP-UHFFFAOYSA-N
MW565.68 g/mol
LogP10.09
Rot. Bonds3

About 3-[9-[3-(9,9-dimethylxanthen-4-yl)phenyl]-1,10-phenanthrolin-2-yl]benzonitrile

3-[9-[3-(9,9-dimethylxanthen-4-yl)phenyl]-1,10-phenanthrolin-2-yl]benzonitrile (PubChem CID 166908825) has the molecular formula C40H27N3O and a molecular weight of 565.68 g/mol. Its IUPAC name is 3-[9-[3-(9,9-dimethylxanthen-4-yl)phenyl]-1,10-phenanthrolin-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[9-[3-(9,9-dimethylxanthen-4-yl)phenyl]-1,10-phenanthrolin-2-yl]benzonitrile
PubChem CID166908825
Molecular FormulaC40H27N3O
Molecular Weight565.68 g/mol
Exact Mass565.22
IUPAC Name3-[9-[3-(9,9-dimethylxanthen-4-yl)phenyl]-1,10-phenanthrolin-2-yl]benzonitrile
SMILESCC1(C)c2ccccc2Oc2c(-c3cccc(-c4ccc5ccc6ccc(-c7cccc(C#N)c7)nc6c5n4)c3)cccc21
InChIInChI=1S/C40H27N3O/c1-40(2)32-13-3-4-15-36(32)44-39-31(12-7-14-33(39)40)28-9-6-11-30(23-28)35-21-19-27-17-16-26-18-20-34(42-37(26)38(27)43-35)29-10-5-8-25(22-29)24-41/h3-23H,1-2H3
InChIKeyMVKJAEPPNKCEOP-UHFFFAOYSA-N
XLogP10.09
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.68
LogP ≤ 510.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

3-[9-(3-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,10-phenanthrolin-2-yl]benzonitrile
CID 146266520
4-[3-(9,9-dimethylxanthen-2-yl)-5-(1,10-phenanthrolin-2-yl)phenyl]benzonitrile
CID 163426407
2-[3-(9,9-dimethylxanthen-3-yl)phenyl]-9-phenyl-1,10-phenanthroline
CID 166908479
5-[4-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9,9-dimethylxanthene-2-carbonitrile
CID 163862024
2-[3-(9,9-diphenylxanthen-4-yl)phenyl]-1,10-phenanthroline
CID 166914697
3-[4-(9-spiro[fluorene-9,9'-xanthene]-3'-yl-1,10-phenanthrolin-4-yl)spiro[fluorene-9,9'-xanthene]-3'-yl]benzonitrile
CID 155476623
4-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-4'-yl)benzonitrile
CID 146495138
3-[6-[9-[6-(3-cyanophenyl)-2-pyridinyl]xanthen-9-yl]-2-pyridinyl]benzonitrile
CID 71261603
bis(4-(9,9-dimethylxanthen-4-yl)-N-[4-(9,9-dimethylxanthen-4-yl)phenyl]-N-[4-(3-phenylphenyl)phenyl]aniline);N-[4-(9,9-dimethylxanthen-4-yl)phenyl]-4-(4-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline
CID 158922186
3-[4-(9-spiro[fluorene-9,9'-xanthene]-3'-yl-1,10-phenanthrolin-5-yl)spiro[fluorene-9,9'-xanthene]-3'-yl]benzonitrile
CID 166734094
2,9-bis(9,9-dimethylfluoren-2-yl)-1,10-phenanthroline
CID 59297216
2-[3-(9,9-dimethylfluoren-2-yl)phenyl]-9-[3-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)phenyl]-1,10-phenanthroline
CID 134167658

Frequently Asked Questions

What is the IUPAC name of 3-[9-[3-(9,9-dimethylxanthen-4-yl)phenyl]-1,10-phenanthrolin-2-yl]benzonitrile?
The IUPAC name of 3-[9-[3-(9,9-dimethylxanthen-4-yl)phenyl]-1,10-phenanthrolin-2-yl]benzonitrile (CID 166908825) is 3-[9-[3-(9,9-dimethylxanthen-4-yl)phenyl]-1,10-phenanthrolin-2-yl]benzonitrile.
What is the SMILES notation for 3-[9-[3-(9,9-dimethylxanthen-4-yl)phenyl]-1,10-phenanthrolin-2-yl]benzonitrile?
The canonical SMILES for 3-[9-[3-(9,9-dimethylxanthen-4-yl)phenyl]-1,10-phenanthrolin-2-yl]benzonitrile is CC1(C)c2ccccc2Oc2c(-c3cccc(-c4ccc5ccc6ccc(-c7cccc(C#N)c7)nc6c5n4)c3)cccc21.
What is the InChIKey of 3-[9-[3-(9,9-dimethylxanthen-4-yl)phenyl]-1,10-phenanthrolin-2-yl]benzonitrile?
The InChIKey is MVKJAEPPNKCEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H27N3O/c1-40(2)32-13-3-4-15-36(32)44-39-31(12-7-14-33(39)40)28-9-6-11-30(23-28)35-21-19-27-17-16-26-18-20-34(42-37(26)38(27)43-35)29-10-5-8-25(22-29)24-41/h3-23H,1-2H3.
What are the key properties of 3-[9-[3-(9,9-dimethylxanthen-4-yl)phenyl]-1,10-phenanthrolin-2-yl]benzonitrile?
3-[9-[3-(9,9-dimethylxanthen-4-yl)phenyl]-1,10-phenanthrolin-2-yl]benzonitrile has a molecular weight of 565.68 g/mol, XLogP of 10.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[3-(9,9-dimethylxanthen-4-yl)phenyl]-1,10-phenanthrolin-2-yl]benzonitrile is sourced from PubChem (CID 166908825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).