2-(9,9-dimethyl-7-phenylthioxanthen-2-yl)-9,9-dimethyl-7-phenylxanthene

C42H34OS — CID 70935974

IUPAC2-(9,9-dimethyl-7-phenylthioxanthen-2-yl)-9,9-dimethyl-7-phenylxanthene
SMILESCC1(C)c2cc(-c3ccccc3)ccc2Oc2ccc(-c3ccc4c(c3)C(C)(C)c3cc(-c5ccccc5)ccc3S4)cc21
InChIInChI=1S/C42H34OS/c1-41(2)33-23-29(27-11-7-5-8-12-27)15-19-37(33)43-38-20-16-31(24-34(38)41)32-18-22-40-36(26-32)42(3,4)35-25-30(17-21-39(35)44-40)28-13-9-6-10-14-28/h5-26H,1-4H3
InChIKeyNXMYVUJMAIYFDW-UHFFFAOYSA-N
MW586.80 g/mol
LogP11.91
Rot. Bonds3

About 2-(9,9-dimethyl-7-phenylthioxanthen-2-yl)-9,9-dimethyl-7-phenylxanthene

2-(9,9-dimethyl-7-phenylthioxanthen-2-yl)-9,9-dimethyl-7-phenylxanthene (PubChem CID 70935974) has the molecular formula C42H34OS and a molecular weight of 586.80 g/mol. Its IUPAC name is 2-(9,9-dimethyl-7-phenylthioxanthen-2-yl)-9,9-dimethyl-7-phenylxanthene.

Molecular Properties

Compound Name2-(9,9-dimethyl-7-phenylthioxanthen-2-yl)-9,9-dimethyl-7-phenylxanthene
PubChem CID70935974
Molecular FormulaC42H34OS
Molecular Weight586.80 g/mol
Exact Mass586.23
IUPAC Name2-(9,9-dimethyl-7-phenylthioxanthen-2-yl)-9,9-dimethyl-7-phenylxanthene
SMILESCC1(C)c2cc(-c3ccccc3)ccc2Oc2ccc(-c3ccc4c(c3)C(C)(C)c3cc(-c5ccccc5)ccc3S4)cc21
InChIInChI=1S/C42H34OS/c1-41(2)33-23-29(27-11-7-5-8-12-27)15-19-37(33)43-38-20-16-31(24-34(38)41)32-18-22-40-36(26-32)42(3,4)35-25-30(17-21-39(35)44-40)28-13-9-6-10-14-28/h5-26H,1-4H3
InChIKeyNXMYVUJMAIYFDW-UHFFFAOYSA-N
XLogP11.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.80
LogP ≤ 511.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(9,9-dimethyl-7-phenylthioxanthen-2-yl)-9,9-dimethyl-7-phenylxanthene?
The IUPAC name of 2-(9,9-dimethyl-7-phenylthioxanthen-2-yl)-9,9-dimethyl-7-phenylxanthene (CID 70935974) is 2-(9,9-dimethyl-7-phenylthioxanthen-2-yl)-9,9-dimethyl-7-phenylxanthene.
What is the SMILES notation for 2-(9,9-dimethyl-7-phenylthioxanthen-2-yl)-9,9-dimethyl-7-phenylxanthene?
The canonical SMILES for 2-(9,9-dimethyl-7-phenylthioxanthen-2-yl)-9,9-dimethyl-7-phenylxanthene is CC1(C)c2cc(-c3ccccc3)ccc2Oc2ccc(-c3ccc4c(c3)C(C)(C)c3cc(-c5ccccc5)ccc3S4)cc21.
What is the InChIKey of 2-(9,9-dimethyl-7-phenylthioxanthen-2-yl)-9,9-dimethyl-7-phenylxanthene?
The InChIKey is NXMYVUJMAIYFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34OS/c1-41(2)33-23-29(27-11-7-5-8-12-27)15-19-37(33)43-38-20-16-31(24-34(38)41)32-18-22-40-36(26-32)42(3,4)35-25-30(17-21-39(35)44-40)28-13-9-6-10-14-28/h5-26H,1-4H3.
What are the key properties of 2-(9,9-dimethyl-7-phenylthioxanthen-2-yl)-9,9-dimethyl-7-phenylxanthene?
2-(9,9-dimethyl-7-phenylthioxanthen-2-yl)-9,9-dimethyl-7-phenylxanthene has a molecular weight of 586.80 g/mol, XLogP of 11.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9,9-dimethyl-7-phenylthioxanthen-2-yl)-9,9-dimethyl-7-phenylxanthene is sourced from PubChem (CID 70935974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).