2-[4-(11-methyl-[1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]thioxanthen-9-one

C38H23NOS2 — CID 165377182

IUPAC2-[4-(11-methyl-[1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]thioxanthen-9-one
SMILESCc1cccc2c3ccc4sc5ccccc5c4c3n(-c3ccc(-c4ccc5sc6ccccc6c(=O)c5c4)cc3)c12
InChIInChI=1S/C38H23NOS2/c1-22-7-6-10-26-27-18-20-34-35(28-8-2-4-11-31(28)42-34)37(27)39(36(22)26)25-16-13-23(14-17-25)24-15-19-33-30(21-24)38(40)29-9-3-5-12-32(29)41-33/h2-21H,1H3
InChIKeyXZKDWSJVMUSTNA-UHFFFAOYSA-N
MW573.74 g/mol
LogP10.86
Rot. Bonds2

About 2-[4-(11-methyl-[1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]thioxanthen-9-one

2-[4-(11-methyl-[1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]thioxanthen-9-one (PubChem CID 165377182) has the molecular formula C38H23NOS2 and a molecular weight of 573.74 g/mol. Its IUPAC name is 2-[4-(11-methyl-[1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]thioxanthen-9-one.

Molecular Properties

Compound Name2-[4-(11-methyl-[1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]thioxanthen-9-one
PubChem CID165377182
Molecular FormulaC38H23NOS2
Molecular Weight573.74 g/mol
Exact Mass573.12
IUPAC Name2-[4-(11-methyl-[1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]thioxanthen-9-one
SMILESCc1cccc2c3ccc4sc5ccccc5c4c3n(-c3ccc(-c4ccc5sc6ccccc6c(=O)c5c4)cc3)c12
InChIInChI=1S/C38H23NOS2/c1-22-7-6-10-26-27-18-20-34-35(28-8-2-4-11-31(28)42-34)37(27)39(36(22)26)25-16-13-23(14-17-25)24-15-19-33-30(21-24)38(40)29-9-3-5-12-32(29)41-33/h2-21H,1H3
InChIKeyXZKDWSJVMUSTNA-UHFFFAOYSA-N
XLogP10.86
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.74
LogP ≤ 510.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

12-[4-(3-carbazol-9-ylphenyl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 167192765
12-phenyl-15-(4-phenylphenyl)-24-thia-12,15-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.018,23]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),18,20,22,26-dodecaene
CID 144705068
12-[4-(3,5-diphenylphenyl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 118503100
12-[4-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 167193191
6-[4-(1,8-dimethylcarbazol-9-yl)phenyl]-2,3-diphenylxanthen-9-one
CID 165377171
12-[3-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 167192716
2,7-bis(9-phenylcarbazol-3-yl)thioxanthen-9-one
CID 167425338
2,7-di(dibenzothiophen-3-yl)thioxanthen-9-one;hydrate
CID 144622663
2-(9-oxo-7-phenylthioxanthen-2-yl)-7-phenylthioxanthen-9-one
CID 123879199
14-[4-[4-[3-(3-phenylphenyl)carbazol-9-yl]phenyl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 167193582
9-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]carbazole;9-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]-2,7-diphenylcarbazole;bis(9-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]-3,6-diphenylcarbazole)
CID 167639510
12-phenyl-9-(1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-a]carbazole
CID 121287149

Frequently Asked Questions

What is the IUPAC name of 2-[4-(11-methyl-[1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]thioxanthen-9-one?
The IUPAC name of 2-[4-(11-methyl-[1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]thioxanthen-9-one (CID 165377182) is 2-[4-(11-methyl-[1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]thioxanthen-9-one.
What is the SMILES notation for 2-[4-(11-methyl-[1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]thioxanthen-9-one?
The canonical SMILES for 2-[4-(11-methyl-[1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]thioxanthen-9-one is Cc1cccc2c3ccc4sc5ccccc5c4c3n(-c3ccc(-c4ccc5sc6ccccc6c(=O)c5c4)cc3)c12.
What is the InChIKey of 2-[4-(11-methyl-[1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]thioxanthen-9-one?
The InChIKey is XZKDWSJVMUSTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H23NOS2/c1-22-7-6-10-26-27-18-20-34-35(28-8-2-4-11-31(28)42-34)37(27)39(36(22)26)25-16-13-23(14-17-25)24-15-19-33-30(21-24)38(40)29-9-3-5-12-32(29)41-33/h2-21H,1H3.
What are the key properties of 2-[4-(11-methyl-[1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]thioxanthen-9-one?
2-[4-(11-methyl-[1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]thioxanthen-9-one has a molecular weight of 573.74 g/mol, XLogP of 10.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(11-methyl-[1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]thioxanthen-9-one is sourced from PubChem (CID 165377182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).