9-[2-(4-chloronaphthalen-1-yl)phenyl]thioxanthen-9-ol

C29H19ClOS — CID 147654542

IUPAC9-[2-(4-chloronaphthalen-1-yl)phenyl]thioxanthen-9-ol
SMILESOC1(c2ccccc2-c2ccc(Cl)c3ccccc23)c2ccccc2Sc2ccccc21
InChIInChI=1S/C29H19ClOS/c30-26-18-17-20(19-9-1-2-11-22(19)26)21-10-3-4-12-23(21)29(31)24-13-5-7-15-27(24)32-28-16-8-6-14-25(28)29/h1-18,31H
InChIKeyGKDORZRFSXTMRE-UHFFFAOYSA-N
MW450.99 g/mol
LogP7.91
Rot. Bonds2

About 9-[2-(4-chloronaphthalen-1-yl)phenyl]thioxanthen-9-ol

9-[2-(4-chloronaphthalen-1-yl)phenyl]thioxanthen-9-ol (PubChem CID 147654542) has the molecular formula C29H19ClOS and a molecular weight of 450.99 g/mol. Its IUPAC name is 9-[2-(4-chloronaphthalen-1-yl)phenyl]thioxanthen-9-ol.

Molecular Properties

Compound Name9-[2-(4-chloronaphthalen-1-yl)phenyl]thioxanthen-9-ol
PubChem CID147654542
Molecular FormulaC29H19ClOS
Molecular Weight450.99 g/mol
Exact Mass450.08
IUPAC Name9-[2-(4-chloronaphthalen-1-yl)phenyl]thioxanthen-9-ol
SMILESOC1(c2ccccc2-c2ccc(Cl)c3ccccc23)c2ccccc2Sc2ccccc21
InChIInChI=1S/C29H19ClOS/c30-26-18-17-20(19-9-1-2-11-22(19)26)21-10-3-4-12-23(21)29(31)24-13-5-7-15-27(24)32-28-16-8-6-14-25(28)29/h1-18,31H
InChIKeyGKDORZRFSXTMRE-UHFFFAOYSA-N
XLogP7.91
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.99
LogP ≤ 57.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

CID 101264083
CID 101264083
2-(4-chloronaphthalen-1-yl)phenol
CID 175271825
9-(2-naphthalen-1-ylphenyl)xanthen-9-ol
CID 118521018
2-[2-[2-(2-hydroxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)phenyl]phenyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-ol
CID 134854080
9-anthracen-9-ylfluoren-9-ol
CID 72942304
2-[10-(4-phenylphenyl)anthracen-9-yl]spiro[fluorene-9,9'-thioxanthene]
CID 167178487
5-chloro-3-dibenzofuran-3-yl-9-(2-phenylphenyl)thioxanthen-9-ol
CID 155763682
3-bromo-7-[2-(4-phenylphenyl)phenyl]benzo[b]phenalen-7-ol
CID 164732050
9-[3-[3-(4-chloronaphthalen-1-yl)phenyl]phenyl]-9-phenylfluorene
CID 169292907
14-phenyltetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-ol
CID 13358152
5-chlorospiro[benzo[a]fluorene-11,9'-fluorene]
CID 145144911
2,7-ditert-butyl-9-[2-[2-(2,7-ditert-butyl-9-hydroxyfluoren-9-yl)phenyl]phenyl]fluoren-9-ol
CID 10055798

Frequently Asked Questions

What is the IUPAC name of 9-[2-(4-chloronaphthalen-1-yl)phenyl]thioxanthen-9-ol?
The IUPAC name of 9-[2-(4-chloronaphthalen-1-yl)phenyl]thioxanthen-9-ol (CID 147654542) is 9-[2-(4-chloronaphthalen-1-yl)phenyl]thioxanthen-9-ol.
What is the SMILES notation for 9-[2-(4-chloronaphthalen-1-yl)phenyl]thioxanthen-9-ol?
The canonical SMILES for 9-[2-(4-chloronaphthalen-1-yl)phenyl]thioxanthen-9-ol is OC1(c2ccccc2-c2ccc(Cl)c3ccccc23)c2ccccc2Sc2ccccc21.
What is the InChIKey of 9-[2-(4-chloronaphthalen-1-yl)phenyl]thioxanthen-9-ol?
The InChIKey is GKDORZRFSXTMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19ClOS/c30-26-18-17-20(19-9-1-2-11-22(19)26)21-10-3-4-12-23(21)29(31)24-13-5-7-15-27(24)32-28-16-8-6-14-25(28)29/h1-18,31H.
What are the key properties of 9-[2-(4-chloronaphthalen-1-yl)phenyl]thioxanthen-9-ol?
9-[2-(4-chloronaphthalen-1-yl)phenyl]thioxanthen-9-ol has a molecular weight of 450.99 g/mol, XLogP of 7.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(4-chloronaphthalen-1-yl)phenyl]thioxanthen-9-ol is sourced from PubChem (CID 147654542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).