(2R)-4-[9-[1-[2-[9-[(3R)-3-hydroxybutoxy]thioxanthen-9-yl]naphthalen-1-yl]naphthalen-2-yl]thioxanthen-9-yl]oxybutan-2-ol

C54H46O4S2 — CID 101124977

IUPAC(2R)-4-[9-[1-[2-[9-[(3R)-3-hydroxybutoxy]thioxanthen-9-yl]naphthalen-1-yl]naphthalen-2-yl]thioxanthen-9-yl]oxybutan-2-ol
SMILESC[C@@H](O)CCOC1(c2ccc3ccccc3c2-c2c(C3(OCC[C@@H](C)O)c4ccccc4Sc4ccccc43)ccc3ccccc23)c2ccccc2Sc2ccccc21
InChIInChI=1S/C54H46O4S2/c1-35(55)31-33-57-53(41-19-7-11-23-47(41)59-48-24-12-8-20-42(48)53)45-29-27-37-15-3-5-17-39(37)51(45)52-40-18-6-4-16-38(40)28-30-46(52)54(58-34-32-36(2)56)43-21-9-13-25-49(43)60-50-26-14-10-22-44(50)54/h3-30,35-36,55-56H,31-34H2,1-2H3/t35-,36-/m1/s1
InChIKeyQZIKVZVUMVEBLA-LQFQNGICSA-N
MW823.09 g/mol
LogP12.75
Rot. Bonds11

About (2R)-4-[9-[1-[2-[9-[(3R)-3-hydroxybutoxy]thioxanthen-9-yl]naphthalen-1-yl]naphthalen-2-yl]thioxanthen-9-yl]oxybutan-2-ol

(2R)-4-[9-[1-[2-[9-[(3R)-3-hydroxybutoxy]thioxanthen-9-yl]naphthalen-1-yl]naphthalen-2-yl]thioxanthen-9-yl]oxybutan-2-ol (PubChem CID 101124977) has the molecular formula C54H46O4S2 and a molecular weight of 823.09 g/mol. Its IUPAC name is (2R)-4-[9-[1-[2-[9-[(3R)-3-hydroxybutoxy]thioxanthen-9-yl]naphthalen-1-yl]naphthalen-2-yl]thioxanthen-9-yl]oxybutan-2-ol.

Molecular Properties

Compound Name(2R)-4-[9-[1-[2-[9-[(3R)-3-hydroxybutoxy]thioxanthen-9-yl]naphthalen-1-yl]naphthalen-2-yl]thioxanthen-9-yl]oxybutan-2-ol
PubChem CID101124977
Molecular FormulaC54H46O4S2
Molecular Weight823.09 g/mol
Exact Mass822.28
IUPAC Name(2R)-4-[9-[1-[2-[9-[(3R)-3-hydroxybutoxy]thioxanthen-9-yl]naphthalen-1-yl]naphthalen-2-yl]thioxanthen-9-yl]oxybutan-2-ol
SMILESC[C@@H](O)CCOC1(c2ccc3ccccc3c2-c2c(C3(OCC[C@@H](C)O)c4ccccc4Sc4ccccc43)ccc3ccccc23)c2ccccc2Sc2ccccc21
InChIInChI=1S/C54H46O4S2/c1-35(55)31-33-57-53(41-19-7-11-23-47(41)59-48-24-12-8-20-42(48)53)45-29-27-37-15-3-5-17-39(37)51(45)52-40-18-6-4-16-38(40)28-30-46(52)54(58-34-32-36(2)56)43-21-9-13-25-49(43)60-50-26-14-10-22-44(50)54/h3-30,35-36,55-56H,31-34H2,1-2H3/t35-,36-/m1/s1
InChIKeyQZIKVZVUMVEBLA-LQFQNGICSA-N
XLogP12.75
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.09
LogP ≤ 512.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-4-[9-[1-[2-[9-[(3R)-3-hydroxybutoxy]thioxanthen-9-yl]naphthalen-1-yl]naphthalen-2-yl]thioxanthen-9-yl]oxybutan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[9-[1-[2-[9-[(3R)-3-hydroxybutoxy]thioxanthen-9-yl]naphthalen-1-yl]naphthalen-2-yl]thioxanthen-9-yl]oxybutan-2-ol?
The IUPAC name of (2R)-4-[9-[1-[2-[9-[(3R)-3-hydroxybutoxy]thioxanthen-9-yl]naphthalen-1-yl]naphthalen-2-yl]thioxanthen-9-yl]oxybutan-2-ol (CID 101124977) is (2R)-4-[9-[1-[2-[9-[(3R)-3-hydroxybutoxy]thioxanthen-9-yl]naphthalen-1-yl]naphthalen-2-yl]thioxanthen-9-yl]oxybutan-2-ol.
What is the SMILES notation for (2R)-4-[9-[1-[2-[9-[(3R)-3-hydroxybutoxy]thioxanthen-9-yl]naphthalen-1-yl]naphthalen-2-yl]thioxanthen-9-yl]oxybutan-2-ol?
The canonical SMILES for (2R)-4-[9-[1-[2-[9-[(3R)-3-hydroxybutoxy]thioxanthen-9-yl]naphthalen-1-yl]naphthalen-2-yl]thioxanthen-9-yl]oxybutan-2-ol is C[C@@H](O)CCOC1(c2ccc3ccccc3c2-c2c(C3(OCC[C@@H](C)O)c4ccccc4Sc4ccccc43)ccc3ccccc23)c2ccccc2Sc2ccccc21.
What is the InChIKey of (2R)-4-[9-[1-[2-[9-[(3R)-3-hydroxybutoxy]thioxanthen-9-yl]naphthalen-1-yl]naphthalen-2-yl]thioxanthen-9-yl]oxybutan-2-ol?
The InChIKey is QZIKVZVUMVEBLA-LQFQNGICSA-N. The full InChI is InChI=1S/C54H46O4S2/c1-35(55)31-33-57-53(41-19-7-11-23-47(41)59-48-24-12-8-20-42(48)53)45-29-27-37-15-3-5-17-39(37)51(45)52-40-18-6-4-16-38(40)28-30-46(52)54(58-34-32-36(2)56)43-21-9-13-25-49(43)60-50-26-14-10-22-44(50)54/h3-30,35-36,55-56H,31-34H2,1-2H3/t35-,36-/m1/s1.
What are the key properties of (2R)-4-[9-[1-[2-[9-[(3R)-3-hydroxybutoxy]thioxanthen-9-yl]naphthalen-1-yl]naphthalen-2-yl]thioxanthen-9-yl]oxybutan-2-ol?
(2R)-4-[9-[1-[2-[9-[(3R)-3-hydroxybutoxy]thioxanthen-9-yl]naphthalen-1-yl]naphthalen-2-yl]thioxanthen-9-yl]oxybutan-2-ol has a molecular weight of 823.09 g/mol, XLogP of 12.75, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[9-[1-[2-[9-[(3R)-3-hydroxybutoxy]thioxanthen-9-yl]naphthalen-1-yl]naphthalen-2-yl]thioxanthen-9-yl]oxybutan-2-ol is sourced from PubChem (CID 101124977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).