5-[4-[4-(4-cyanonaphthalen-1-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-9,9-dimethylthioxanthene-3-carbonitrile

C42H27N5S — CID 163660829

IUPAC5-[4-[4-(4-cyanonaphthalen-1-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-9,9-dimethylthioxanthene-3-carbonitrile
SMILESCC1(C)c2ccc(C#N)cc2Sc2c(-c3nc(-c4ccccc4)nc(-c4ccc(-c5ccc(C#N)c6ccccc56)cc4)n3)cccc21
InChIInChI=1S/C42H27N5S/c1-42(2)35-22-15-26(24-43)23-37(35)48-38-34(13-8-14-36(38)42)41-46-39(28-9-4-3-5-10-28)45-40(47-41)29-18-16-27(17-19-29)32-21-20-30(25-44)31-11-6-7-12-33(31)32/h3-23H,1-2H3
InChIKeyIUGGJNRUKORXMV-UHFFFAOYSA-N
MW633.78 g/mol
LogP10.23
Rot. Bonds4

About 5-[4-[4-(4-cyanonaphthalen-1-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-9,9-dimethylthioxanthene-3-carbonitrile

5-[4-[4-(4-cyanonaphthalen-1-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-9,9-dimethylthioxanthene-3-carbonitrile (PubChem CID 163660829) has the molecular formula C42H27N5S and a molecular weight of 633.78 g/mol. Its IUPAC name is 5-[4-[4-(4-cyanonaphthalen-1-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-9,9-dimethylthioxanthene-3-carbonitrile.

Molecular Properties

Compound Name5-[4-[4-(4-cyanonaphthalen-1-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-9,9-dimethylthioxanthene-3-carbonitrile
PubChem CID163660829
Molecular FormulaC42H27N5S
Molecular Weight633.78 g/mol
Exact Mass633.20
IUPAC Name5-[4-[4-(4-cyanonaphthalen-1-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-9,9-dimethylthioxanthene-3-carbonitrile
SMILESCC1(C)c2ccc(C#N)cc2Sc2c(-c3nc(-c4ccccc4)nc(-c4ccc(-c5ccc(C#N)c6ccccc56)cc4)n3)cccc21
InChIInChI=1S/C42H27N5S/c1-42(2)35-22-15-26(24-43)23-37(35)48-38-34(13-8-14-36(38)42)41-46-39(28-9-4-3-5-10-28)45-40(47-41)29-18-16-27(17-19-29)32-21-20-30(25-44)31-11-6-7-12-33(31)32/h3-23H,1-2H3
InChIKeyIUGGJNRUKORXMV-UHFFFAOYSA-N
XLogP10.23
TPSA86.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.78
LogP ≤ 510.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[4-[4-[4-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]fluoranthen-3-yl]phenyl]phenyl]naphthalene-1-carbonitrile
CID 165376308
4-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 163486179
4-[7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2-yl]naphthalene-1-carbonitrile;4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2-yl]naphthalene-1-carbonitrile;4-[4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2-yl]naphthalen-1-yl]benzonitrile;7-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[fluorene-9,9'-thioxanthene]-2-carbonitrile
CID 158608993
4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-4'-yl]naphthalene-1-carbonitrile
CID 139476887
2-(9,9-dimethylthioxanthen-4-yl)-4-phenyl-6-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]-1,3,5-triazine
CID 174266172
2-(9,9-dimethylthioxanthen-3-yl)-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
CID 163972288
7-[4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-9,9-dimethylfluorene-2-carbonitrile;methane
CID 160828918
6-[4-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-9,9-dimethylfluorene-2-carbonitrile
CID 162776047
9,9-dimethyl-6-[3-[4-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]fluorene-2-carbonitrile
CID 162775792
7-[5'-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl]-9,9-dimethylfluorene-2-carbonitrile
CID 152784845
2-[3-[3-(9,9-dimethylthioxanthen-3-yl)phenyl]phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
CID 163905139
3-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]benzonitrile
CID 134317886

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(4-cyanonaphthalen-1-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-9,9-dimethylthioxanthene-3-carbonitrile?
The IUPAC name of 5-[4-[4-(4-cyanonaphthalen-1-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-9,9-dimethylthioxanthene-3-carbonitrile (CID 163660829) is 5-[4-[4-(4-cyanonaphthalen-1-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-9,9-dimethylthioxanthene-3-carbonitrile.
What is the SMILES notation for 5-[4-[4-(4-cyanonaphthalen-1-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-9,9-dimethylthioxanthene-3-carbonitrile?
The canonical SMILES for 5-[4-[4-(4-cyanonaphthalen-1-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-9,9-dimethylthioxanthene-3-carbonitrile is CC1(C)c2ccc(C#N)cc2Sc2c(-c3nc(-c4ccccc4)nc(-c4ccc(-c5ccc(C#N)c6ccccc56)cc4)n3)cccc21.
What is the InChIKey of 5-[4-[4-(4-cyanonaphthalen-1-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-9,9-dimethylthioxanthene-3-carbonitrile?
The InChIKey is IUGGJNRUKORXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27N5S/c1-42(2)35-22-15-26(24-43)23-37(35)48-38-34(13-8-14-36(38)42)41-46-39(28-9-4-3-5-10-28)45-40(47-41)29-18-16-27(17-19-29)32-21-20-30(25-44)31-11-6-7-12-33(31)32/h3-23H,1-2H3.
What are the key properties of 5-[4-[4-(4-cyanonaphthalen-1-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-9,9-dimethylthioxanthene-3-carbonitrile?
5-[4-[4-(4-cyanonaphthalen-1-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-9,9-dimethylthioxanthene-3-carbonitrile has a molecular weight of 633.78 g/mol, XLogP of 10.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(4-cyanonaphthalen-1-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-9,9-dimethylthioxanthene-3-carbonitrile is sourced from PubChem (CID 163660829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).