10-(8,8-dimethylindeno[1,2-a]thianthren-10-yl)-8,8-dimethylindeno[2,1-c]phenoxathiine

C42H30OS3 — CID 118081378

IUPAC10-(8,8-dimethylindeno[1,2-a]thianthren-10-yl)-8,8-dimethylindeno[2,1-c]phenoxathiine
SMILESCC1(C)c2cc(-c3ccc4c(c3)C(C)(C)c3ccc5c(c3-4)Sc3ccccc3S5)ccc2-c2c1ccc1c2Oc2ccccc2S1
InChIInChI=1S/C42H30OS3/c1-41(2)27-17-19-35-39(43-31-9-5-6-10-32(31)44-35)37(27)25-15-13-23(21-29(25)41)24-14-16-26-30(22-24)42(3,4)28-18-20-36-40(38(26)28)46-34-12-8-7-11-33(34)45-36/h5-22H,1-4H3
InChIKeyJUJRKZXQGPKSRP-UHFFFAOYSA-N
MW646.90 g/mol
LogP12.84
Rot. Bonds1

About 10-(8,8-dimethylindeno[1,2-a]thianthren-10-yl)-8,8-dimethylindeno[2,1-c]phenoxathiine

10-(8,8-dimethylindeno[1,2-a]thianthren-10-yl)-8,8-dimethylindeno[2,1-c]phenoxathiine (PubChem CID 118081378) has the molecular formula C42H30OS3 and a molecular weight of 646.90 g/mol. Its IUPAC name is 10-(8,8-dimethylindeno[1,2-a]thianthren-10-yl)-8,8-dimethylindeno[2,1-c]phenoxathiine.

Molecular Properties

Compound Name10-(8,8-dimethylindeno[1,2-a]thianthren-10-yl)-8,8-dimethylindeno[2,1-c]phenoxathiine
PubChem CID118081378
Molecular FormulaC42H30OS3
Molecular Weight646.90 g/mol
Exact Mass646.15
IUPAC Name10-(8,8-dimethylindeno[1,2-a]thianthren-10-yl)-8,8-dimethylindeno[2,1-c]phenoxathiine
SMILESCC1(C)c2cc(-c3ccc4c(c3)C(C)(C)c3ccc5c(c3-4)Sc3ccccc3S5)ccc2-c2c1ccc1c2Oc2ccccc2S1
InChIInChI=1S/C42H30OS3/c1-41(2)27-17-19-35-39(43-31-9-5-6-10-32(31)44-35)37(27)25-15-13-23(21-29(25)41)24-14-16-26-30(22-24)42(3,4)28-18-20-36-40(38(26)28)46-34-12-8-7-11-33(34)45-36/h5-22H,1-4H3
InChIKeyJUJRKZXQGPKSRP-UHFFFAOYSA-N
XLogP12.84
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.90
LogP ≤ 512.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 10-(8,8-dimethylindeno[1,2-a]thianthren-10-yl)-8,8-dimethylindeno[2,1-c]phenoxathiine?
The IUPAC name of 10-(8,8-dimethylindeno[1,2-a]thianthren-10-yl)-8,8-dimethylindeno[2,1-c]phenoxathiine (CID 118081378) is 10-(8,8-dimethylindeno[1,2-a]thianthren-10-yl)-8,8-dimethylindeno[2,1-c]phenoxathiine.
What is the SMILES notation for 10-(8,8-dimethylindeno[1,2-a]thianthren-10-yl)-8,8-dimethylindeno[2,1-c]phenoxathiine?
The canonical SMILES for 10-(8,8-dimethylindeno[1,2-a]thianthren-10-yl)-8,8-dimethylindeno[2,1-c]phenoxathiine is CC1(C)c2cc(-c3ccc4c(c3)C(C)(C)c3ccc5c(c3-4)Sc3ccccc3S5)ccc2-c2c1ccc1c2Oc2ccccc2S1.
What is the InChIKey of 10-(8,8-dimethylindeno[1,2-a]thianthren-10-yl)-8,8-dimethylindeno[2,1-c]phenoxathiine?
The InChIKey is JUJRKZXQGPKSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30OS3/c1-41(2)27-17-19-35-39(43-31-9-5-6-10-32(31)44-35)37(27)25-15-13-23(21-29(25)41)24-14-16-26-30(22-24)42(3,4)28-18-20-36-40(38(26)28)46-34-12-8-7-11-33(34)45-36/h5-22H,1-4H3.
What are the key properties of 10-(8,8-dimethylindeno[1,2-a]thianthren-10-yl)-8,8-dimethylindeno[2,1-c]phenoxathiine?
10-(8,8-dimethylindeno[1,2-a]thianthren-10-yl)-8,8-dimethylindeno[2,1-c]phenoxathiine has a molecular weight of 646.90 g/mol, XLogP of 12.84, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(8,8-dimethylindeno[1,2-a]thianthren-10-yl)-8,8-dimethylindeno[2,1-c]phenoxathiine is sourced from PubChem (CID 118081378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).