1,2,3-tris(4-methylphenyl)-9H-thioxanthene

C34H28S — CID 159767836

IUPAC1,2,3-tris(4-methylphenyl)-9H-thioxanthene
SMILESCc1ccc(-c2cc3c(c(-c4ccc(C)cc4)c2-c2ccc(C)cc2)Cc2ccccc2S3)cc1
InChIInChI=1S/C34H28S/c1-22-8-14-25(15-9-22)29-21-32-30(20-28-6-4-5-7-31(28)35-32)34(27-18-12-24(3)13-19-27)33(29)26-16-10-23(2)11-17-26/h4-19,21H,20H2,1-3H3
InChIKeyNFSPLYHYIREADU-UHFFFAOYSA-N
MW468.67 g/mol
LogP9.67
Rot. Bonds3

About 1,2,3-tris(4-methylphenyl)-9H-thioxanthene

1,2,3-tris(4-methylphenyl)-9H-thioxanthene (PubChem CID 159767836) has the molecular formula C34H28S and a molecular weight of 468.67 g/mol. Its IUPAC name is 1,2,3-tris(4-methylphenyl)-9H-thioxanthene.

Molecular Properties

Compound Name1,2,3-tris(4-methylphenyl)-9H-thioxanthene
PubChem CID159767836
Molecular FormulaC34H28S
Molecular Weight468.67 g/mol
Exact Mass468.19
IUPAC Name1,2,3-tris(4-methylphenyl)-9H-thioxanthene
SMILESCc1ccc(-c2cc3c(c(-c4ccc(C)cc4)c2-c2ccc(C)cc2)Cc2ccccc2S3)cc1
InChIInChI=1S/C34H28S/c1-22-8-14-25(15-9-22)29-21-32-30(20-28-6-4-5-7-31(28)35-32)34(27-18-12-24(3)13-19-27)33(29)26-16-10-23(2)11-17-26/h4-19,21H,20H2,1-3H3
InChIKeyNFSPLYHYIREADU-UHFFFAOYSA-N
XLogP9.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.67
LogP ≤ 59.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-(4-methylphenyl)-9H-thioxanthene
CID 170229456
2-(2-methyl-10-naphthalen-2-ylanthracen-9-yl)-9H-thioxanthene
CID 89139320
2,3-bis(3,5-dimethylphenyl)-1-(4-fluorophenyl)-9H-fluorene
CID 151991768
bis(oxygen(2-));9H-thioxanthene;titanium(4+)
CID 158702616
4-(9H-thioxanthen-2-yl)benzenethiol
CID 175983753
2-[1-(4-ethylphenyl)ethyl]-9H-thioxanthene;pentakis(2-[1-(4-methylphenyl)ethyl]-9H-thioxanthene)
CID 162113114
8-(4-methylphenyl)-14H-thiochromeno[2,3-c]phenothiazine
CID 160547403
1,4-bis(4-methylphenyl)-2,3-diphenylbenzene
CID 123305097
4-methylbenzenesulfonic acid;3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,2-diphenyl-9H-fluorene
CID 172859889
9-(3,5-dimethylphenyl)-10-[4-(9H-fluoren-1-yl)phenyl]anthracene
CID 143811504
N-methyl-9H-thioxanthen-2-amine
CID 175177494
1-propan-2-yl-9H-thioxanthene
CID 23368911

Frequently Asked Questions

What is the IUPAC name of 1,2,3-tris(4-methylphenyl)-9H-thioxanthene?
The IUPAC name of 1,2,3-tris(4-methylphenyl)-9H-thioxanthene (CID 159767836) is 1,2,3-tris(4-methylphenyl)-9H-thioxanthene.
What is the SMILES notation for 1,2,3-tris(4-methylphenyl)-9H-thioxanthene?
The canonical SMILES for 1,2,3-tris(4-methylphenyl)-9H-thioxanthene is Cc1ccc(-c2cc3c(c(-c4ccc(C)cc4)c2-c2ccc(C)cc2)Cc2ccccc2S3)cc1.
What is the InChIKey of 1,2,3-tris(4-methylphenyl)-9H-thioxanthene?
The InChIKey is NFSPLYHYIREADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28S/c1-22-8-14-25(15-9-22)29-21-32-30(20-28-6-4-5-7-31(28)35-32)34(27-18-12-24(3)13-19-27)33(29)26-16-10-23(2)11-17-26/h4-19,21H,20H2,1-3H3.
What are the key properties of 1,2,3-tris(4-methylphenyl)-9H-thioxanthene?
1,2,3-tris(4-methylphenyl)-9H-thioxanthene has a molecular weight of 468.67 g/mol, XLogP of 9.67, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-tris(4-methylphenyl)-9H-thioxanthene is sourced from PubChem (CID 159767836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).