1-[[2,4-di(propan-2-yl)-9H-thioxanthen-1-yl]oxy]-2,4-di(propan-2-yl)-9H-thioxanthene

C38H42OS2 — CID 174477770

IUPAC1-[[2,4-di(propan-2-yl)-9H-thioxanthen-1-yl]oxy]-2,4-di(propan-2-yl)-9H-thioxanthene
SMILESCC(C)c1cc(C(C)C)c2c(c1Oc1c(C(C)C)cc(C(C)C)c3c1Cc1ccccc1S3)Cc1ccccc1S2
InChIInChI=1S/C38H42OS2/c1-21(2)27-19-29(23(5)6)37-31(17-25-13-9-11-15-33(25)40-37)35(27)39-36-28(22(3)4)20-30(24(7)8)38-32(36)18-26-14-10-12-16-34(26)41-38/h9-16,19-24H,17-18H2,1-8H3
InChIKeyRTYMQRSUYFCXSI-UHFFFAOYSA-N
MW578.89 g/mol
LogP12.08
Rot. Bonds6

About 1-[[2,4-di(propan-2-yl)-9H-thioxanthen-1-yl]oxy]-2,4-di(propan-2-yl)-9H-thioxanthene

1-[[2,4-di(propan-2-yl)-9H-thioxanthen-1-yl]oxy]-2,4-di(propan-2-yl)-9H-thioxanthene (PubChem CID 174477770) has the molecular formula C38H42OS2 and a molecular weight of 578.89 g/mol. Its IUPAC name is 1-[[2,4-di(propan-2-yl)-9H-thioxanthen-1-yl]oxy]-2,4-di(propan-2-yl)-9H-thioxanthene.

Molecular Properties

Compound Name1-[[2,4-di(propan-2-yl)-9H-thioxanthen-1-yl]oxy]-2,4-di(propan-2-yl)-9H-thioxanthene
PubChem CID174477770
Molecular FormulaC38H42OS2
Molecular Weight578.89 g/mol
Exact Mass578.27
IUPAC Name1-[[2,4-di(propan-2-yl)-9H-thioxanthen-1-yl]oxy]-2,4-di(propan-2-yl)-9H-thioxanthene
SMILESCC(C)c1cc(C(C)C)c2c(c1Oc1c(C(C)C)cc(C(C)C)c3c1Cc1ccccc1S3)Cc1ccccc1S2
InChIInChI=1S/C38H42OS2/c1-21(2)27-19-29(23(5)6)37-31(17-25-13-9-11-15-33(25)40-37)35(27)39-36-28(22(3)4)20-30(24(7)8)38-32(36)18-26-14-10-12-16-34(26)41-38/h9-16,19-24H,17-18H2,1-8H3
InChIKeyRTYMQRSUYFCXSI-UHFFFAOYSA-N
XLogP12.08
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.89
LogP ≤ 512.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[2,4-di(propan-2-yl)-9H-thioxanthen-1-yl]oxy]-2,4-di(propan-2-yl)-9H-thioxanthene?
The IUPAC name of 1-[[2,4-di(propan-2-yl)-9H-thioxanthen-1-yl]oxy]-2,4-di(propan-2-yl)-9H-thioxanthene (CID 174477770) is 1-[[2,4-di(propan-2-yl)-9H-thioxanthen-1-yl]oxy]-2,4-di(propan-2-yl)-9H-thioxanthene.
What is the SMILES notation for 1-[[2,4-di(propan-2-yl)-9H-thioxanthen-1-yl]oxy]-2,4-di(propan-2-yl)-9H-thioxanthene?
The canonical SMILES for 1-[[2,4-di(propan-2-yl)-9H-thioxanthen-1-yl]oxy]-2,4-di(propan-2-yl)-9H-thioxanthene is CC(C)c1cc(C(C)C)c2c(c1Oc1c(C(C)C)cc(C(C)C)c3c1Cc1ccccc1S3)Cc1ccccc1S2.
What is the InChIKey of 1-[[2,4-di(propan-2-yl)-9H-thioxanthen-1-yl]oxy]-2,4-di(propan-2-yl)-9H-thioxanthene?
The InChIKey is RTYMQRSUYFCXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42OS2/c1-21(2)27-19-29(23(5)6)37-31(17-25-13-9-11-15-33(25)40-37)35(27)39-36-28(22(3)4)20-30(24(7)8)38-32(36)18-26-14-10-12-16-34(26)41-38/h9-16,19-24H,17-18H2,1-8H3.
What are the key properties of 1-[[2,4-di(propan-2-yl)-9H-thioxanthen-1-yl]oxy]-2,4-di(propan-2-yl)-9H-thioxanthene?
1-[[2,4-di(propan-2-yl)-9H-thioxanthen-1-yl]oxy]-2,4-di(propan-2-yl)-9H-thioxanthene has a molecular weight of 578.89 g/mol, XLogP of 12.08, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2,4-di(propan-2-yl)-9H-thioxanthen-1-yl]oxy]-2,4-di(propan-2-yl)-9H-thioxanthene is sourced from PubChem (CID 174477770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).