4-[3-(9,9-dimethylthioxanthen-4-yl)-5-(1,10-phenanthrolin-2-yl)phenyl]benzonitrile

C40H27N3S — CID 163503213

IUPAC4-[3-(9,9-dimethylthioxanthen-4-yl)-5-(1,10-phenanthrolin-2-yl)phenyl]benzonitrile
SMILESCC1(C)c2ccccc2Sc2c(-c3cc(-c4ccc(C#N)cc4)cc(-c4ccc5ccc6cccnc6c5n4)c3)cccc21
InChIInChI=1S/C40H27N3S/c1-40(2)33-9-3-4-11-36(33)44-39-32(8-5-10-34(39)40)30-21-29(26-14-12-25(24-41)13-15-26)22-31(23-30)35-19-18-28-17-16-27-7-6-20-42-37(27)38(28)43-35/h3-23H,1-2H3
InChIKeyCWMQVLRRKYNAKZ-UHFFFAOYSA-N
MW581.74 g/mol
LogP10.45
Rot. Bonds3

About 4-[3-(9,9-dimethylthioxanthen-4-yl)-5-(1,10-phenanthrolin-2-yl)phenyl]benzonitrile

4-[3-(9,9-dimethylthioxanthen-4-yl)-5-(1,10-phenanthrolin-2-yl)phenyl]benzonitrile (PubChem CID 163503213) has the molecular formula C40H27N3S and a molecular weight of 581.74 g/mol. Its IUPAC name is 4-[3-(9,9-dimethylthioxanthen-4-yl)-5-(1,10-phenanthrolin-2-yl)phenyl]benzonitrile.

Molecular Properties

Compound Name4-[3-(9,9-dimethylthioxanthen-4-yl)-5-(1,10-phenanthrolin-2-yl)phenyl]benzonitrile
PubChem CID163503213
Molecular FormulaC40H27N3S
Molecular Weight581.74 g/mol
Exact Mass581.19
IUPAC Name4-[3-(9,9-dimethylthioxanthen-4-yl)-5-(1,10-phenanthrolin-2-yl)phenyl]benzonitrile
SMILESCC1(C)c2ccccc2Sc2c(-c3cc(-c4ccc(C#N)cc4)cc(-c4ccc5ccc6cccnc6c5n4)c3)cccc21
InChIInChI=1S/C40H27N3S/c1-40(2)33-9-3-4-11-36(33)44-39-32(8-5-10-34(39)40)30-21-29(26-14-12-25(24-41)13-15-26)22-31(23-30)35-19-18-28-17-16-27-7-6-20-42-37(27)38(28)43-35/h3-23H,1-2H3
InChIKeyCWMQVLRRKYNAKZ-UHFFFAOYSA-N
XLogP10.45
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.74
LogP ≤ 510.45
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

4-[3-(9,9-dimethylxanthen-2-yl)-5-(1,10-phenanthrolin-2-yl)phenyl]benzonitrile
CID 163426407
2-(9,9-dimethylthioxanthen-3-yl)-1,10-phenanthroline
CID 163535087
2-[4-(10,10-dimethylspiro[anthracene-9,9'-thioxanthene]-2-yl)phenyl]-1,10-phenanthroline
CID 146495608
4-[4-[4,6-bis[4-(1,10-phenanthrolin-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 137489964
2-[3-[4-[6-(9,9-dimethylfluoren-4-yl)-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,10-phenanthroline
CID 165168280
4-[6-[4-(1,10-phenanthrolin-2-yl)naphthalen-2-yl]naphthalen-2-yl]benzonitrile
CID 146654265
4-[3-[3-(1,10-phenanthrolin-2-yl)naphthalen-2-yl]naphthalen-2-yl]benzonitrile
CID 146654295
2-[3-(9,9-dimethylthioxanthen-3-yl)phenyl]-9-phenyl-1,10-phenanthroline
CID 166908650
4-[7-[1-(1,10-phenanthrolin-2-yl)naphthalen-2-yl]naphthalen-1-yl]benzonitrile
CID 146654069
4-[2-(1,10-phenanthrolin-2-yl)-9,9-diphenylfluoren-3-yl]benzonitrile
CID 142453679
9,9-dimethyl-2-[2-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)phenyl]thioxanthene-4-carbonitrile
CID 163699324
4-[3-(1,10-phenanthrolin-2-yl)-9,9-diphenylfluoren-2-yl]benzonitrile
CID 142453638

Frequently Asked Questions

What is the IUPAC name of 4-[3-(9,9-dimethylthioxanthen-4-yl)-5-(1,10-phenanthrolin-2-yl)phenyl]benzonitrile?
The IUPAC name of 4-[3-(9,9-dimethylthioxanthen-4-yl)-5-(1,10-phenanthrolin-2-yl)phenyl]benzonitrile (CID 163503213) is 4-[3-(9,9-dimethylthioxanthen-4-yl)-5-(1,10-phenanthrolin-2-yl)phenyl]benzonitrile.
What is the SMILES notation for 4-[3-(9,9-dimethylthioxanthen-4-yl)-5-(1,10-phenanthrolin-2-yl)phenyl]benzonitrile?
The canonical SMILES for 4-[3-(9,9-dimethylthioxanthen-4-yl)-5-(1,10-phenanthrolin-2-yl)phenyl]benzonitrile is CC1(C)c2ccccc2Sc2c(-c3cc(-c4ccc(C#N)cc4)cc(-c4ccc5ccc6cccnc6c5n4)c3)cccc21.
What is the InChIKey of 4-[3-(9,9-dimethylthioxanthen-4-yl)-5-(1,10-phenanthrolin-2-yl)phenyl]benzonitrile?
The InChIKey is CWMQVLRRKYNAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H27N3S/c1-40(2)33-9-3-4-11-36(33)44-39-32(8-5-10-34(39)40)30-21-29(26-14-12-25(24-41)13-15-26)22-31(23-30)35-19-18-28-17-16-27-7-6-20-42-37(27)38(28)43-35/h3-23H,1-2H3.
What are the key properties of 4-[3-(9,9-dimethylthioxanthen-4-yl)-5-(1,10-phenanthrolin-2-yl)phenyl]benzonitrile?
4-[3-(9,9-dimethylthioxanthen-4-yl)-5-(1,10-phenanthrolin-2-yl)phenyl]benzonitrile has a molecular weight of 581.74 g/mol, XLogP of 10.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(9,9-dimethylthioxanthen-4-yl)-5-(1,10-phenanthrolin-2-yl)phenyl]benzonitrile is sourced from PubChem (CID 163503213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).