9,9-dimethyl-2-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]thioxanthene-1-carbonitrile

C43H30N4S — CID 163887894

IUPAC9,9-dimethyl-2-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]thioxanthene-1-carbonitrile
SMILESCC1(C)c2ccccc2Sc2ccc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccc(-c6ccccc6)cc5)n4)cc3)c(C#N)c21
InChIInChI=1S/C43H30N4S/c1-43(2)36-15-9-10-16-37(36)48-38-26-25-34(35(27-44)39(38)43)30-19-23-33(24-20-30)42-46-40(31-13-7-4-8-14-31)45-41(47-42)32-21-17-29(18-22-32)28-11-5-3-6-12-28/h3-26H,1-2H3
InChIKeyPYZPDADLZQOGRT-UHFFFAOYSA-N
MW634.81 g/mol
LogP10.87
Rot. Bonds5

About 9,9-dimethyl-2-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]thioxanthene-1-carbonitrile

9,9-dimethyl-2-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]thioxanthene-1-carbonitrile (PubChem CID 163887894) has the molecular formula C43H30N4S and a molecular weight of 634.81 g/mol. Its IUPAC name is 9,9-dimethyl-2-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]thioxanthene-1-carbonitrile.

Molecular Properties

Compound Name9,9-dimethyl-2-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]thioxanthene-1-carbonitrile
PubChem CID163887894
Molecular FormulaC43H30N4S
Molecular Weight634.81 g/mol
Exact Mass634.22
IUPAC Name9,9-dimethyl-2-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]thioxanthene-1-carbonitrile
SMILESCC1(C)c2ccccc2Sc2ccc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccc(-c6ccccc6)cc5)n4)cc3)c(C#N)c21
InChIInChI=1S/C43H30N4S/c1-43(2)36-15-9-10-16-37(36)48-38-26-25-34(35(27-44)39(38)43)30-19-23-33(24-20-30)42-46-40(31-13-7-4-8-14-31)45-41(47-42)32-21-17-29(18-22-32)28-11-5-3-6-12-28/h3-26H,1-2H3
InChIKeyPYZPDADLZQOGRT-UHFFFAOYSA-N
XLogP10.87
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.81
LogP ≤ 510.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 9,9-dimethyl-2-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]thioxanthene-1-carbonitrile with MolForge

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Related Compounds

9,9-dimethyl-7-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]thioxanthene-1-carbonitrile
CID 163919051
9,9-dimethyl-2-[3-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]thioxanthene-3-carbonitrile
CID 163965027
2-[3-[4-(9,9-dimethylthioxanthen-3-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 163740436
9,9-dimethyl-6-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]thioxanthene-1-carbonitrile
CID 163537216
2-(9,9-dimethylthioxanthen-3-yl)-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
CID 163972288
2-[3-[3-(9,9-dimethylthioxanthen-3-yl)phenyl]phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
CID 163905139
4-[4-[2-(9,9-dimethylthioxanthen-1-yl)phenyl]phenyl]-2-phenylquinazoline
CID 166908532
2-[4-[6-(9,9-dimethylthioxanthen-3-yl)-2-phenylpyrimidin-4-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 174264420
2-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-4-yl]benzonitrile
CID 164933669
5-[4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2-yl]phenyl]benzene-1,3-dicarbonitrile
CID 146362219
2-[7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2-yl]benzonitrile
CID 146362205
4-[4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]phenyl]benzonitrile
CID 139476204

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-2-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]thioxanthene-1-carbonitrile?
The IUPAC name of 9,9-dimethyl-2-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]thioxanthene-1-carbonitrile (CID 163887894) is 9,9-dimethyl-2-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]thioxanthene-1-carbonitrile.
What is the SMILES notation for 9,9-dimethyl-2-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]thioxanthene-1-carbonitrile?
The canonical SMILES for 9,9-dimethyl-2-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]thioxanthene-1-carbonitrile is CC1(C)c2ccccc2Sc2ccc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccc(-c6ccccc6)cc5)n4)cc3)c(C#N)c21.
What is the InChIKey of 9,9-dimethyl-2-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]thioxanthene-1-carbonitrile?
The InChIKey is PYZPDADLZQOGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H30N4S/c1-43(2)36-15-9-10-16-37(36)48-38-26-25-34(35(27-44)39(38)43)30-19-23-33(24-20-30)42-46-40(31-13-7-4-8-14-31)45-41(47-42)32-21-17-29(18-22-32)28-11-5-3-6-12-28/h3-26H,1-2H3.
What are the key properties of 9,9-dimethyl-2-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]thioxanthene-1-carbonitrile?
9,9-dimethyl-2-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]thioxanthene-1-carbonitrile has a molecular weight of 634.81 g/mol, XLogP of 10.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethyl-2-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]thioxanthene-1-carbonitrile is sourced from PubChem (CID 163887894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).