2,8-bis[3-methyl-5-(3-methylthiophen-2-yl)thiophen-2-yl]-1,2,3,4,4a,4b,5,5a,6a,7,8,9,10,10a,10b,11,11a,12a-octadecahydroindeno[1,2-b]fluorene-6,12-dione

C40H44O2S4 — CID 76569383

IUPAC2,8-bis[3-methyl-5-(3-methylthiophen-2-yl)thiophen-2-yl]-1,2,3,4,4a,4b,5,5a,6a,7,8,9,10,10a,10b,11,11a,12a-octadecahydroindeno[1,2-b]fluorene-6,12-dione
SMILESCc1ccsc1-c1cc(C)c(C2CCC3C(C2)C(=O)C2CC4C(CC23)C(=O)C2CC(c3sc(-c5sccc5C)cc3C)CCC24)s1
InChIInChI=1S/C40H44O2S4/c1-19-9-11-43-39(19)33-13-21(3)37(45-33)23-5-7-25-27-17-32-28(18-31(27)35(41)29(25)15-23)26-8-6-24(16-30(26)36(32)42)38-22(4)14-34(46-38)40-20(2)10-12-44-40/h9-14,23-32H,5-8,15-18H2,1-4H3
InChIKeyCFNWIAVOOMJKJY-UHFFFAOYSA-N
MW685.06 g/mol
LogP11.62
Rot. Bonds4

About 2,8-bis[3-methyl-5-(3-methylthiophen-2-yl)thiophen-2-yl]-1,2,3,4,4a,4b,5,5a,6a,7,8,9,10,10a,10b,11,11a,12a-octadecahydroindeno[1,2-b]fluorene-6,12-dione

2,8-bis[3-methyl-5-(3-methylthiophen-2-yl)thiophen-2-yl]-1,2,3,4,4a,4b,5,5a,6a,7,8,9,10,10a,10b,11,11a,12a-octadecahydroindeno[1,2-b]fluorene-6,12-dione (PubChem CID 76569383) has the molecular formula C40H44O2S4 and a molecular weight of 685.06 g/mol. Its IUPAC name is 2,8-bis[3-methyl-5-(3-methylthiophen-2-yl)thiophen-2-yl]-1,2,3,4,4a,4b,5,5a,6a,7,8,9,10,10a,10b,11,11a,12a-octadecahydroindeno[1,2-b]fluorene-6,12-dione.

Molecular Properties

Compound Name2,8-bis[3-methyl-5-(3-methylthiophen-2-yl)thiophen-2-yl]-1,2,3,4,4a,4b,5,5a,6a,7,8,9,10,10a,10b,11,11a,12a-octadecahydroindeno[1,2-b]fluorene-6,12-dione
PubChem CID76569383
Molecular FormulaC40H44O2S4
Molecular Weight685.06 g/mol
Exact Mass684.22
IUPAC Name2,8-bis[3-methyl-5-(3-methylthiophen-2-yl)thiophen-2-yl]-1,2,3,4,4a,4b,5,5a,6a,7,8,9,10,10a,10b,11,11a,12a-octadecahydroindeno[1,2-b]fluorene-6,12-dione
SMILESCc1ccsc1-c1cc(C)c(C2CCC3C(C2)C(=O)C2CC4C(CC23)C(=O)C2CC(c3sc(-c5sccc5C)cc3C)CCC24)s1
InChIInChI=1S/C40H44O2S4/c1-19-9-11-43-39(19)33-13-21(3)37(45-33)23-5-7-25-27-17-32-28(18-31(27)35(41)29(25)15-23)26-8-6-24(16-30(26)36(32)42)38-22(4)14-34(46-38)40-20(2)10-12-44-40/h9-14,23-32H,5-8,15-18H2,1-4H3
InChIKeyCFNWIAVOOMJKJY-UHFFFAOYSA-N
XLogP11.62
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.06
LogP ≤ 511.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2,8-bis[3-methyl-5-(3-methylthiophen-2-yl)thiophen-2-yl]-1,2,3,4,4a,4b,5,5a,6a,7,8,9,10,10a,10b,11,11a,12a-octadecahydroindeno[1,2-b]fluorene-6,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,8-bis[3-methyl-5-(3-methylthiophen-2-yl)thiophen-2-yl]-1,2,3,4,4a,4b,5,5a,6a,7,8,9,10,10a,10b,11,11a,12a-octadecahydroindeno[1,2-b]fluorene-6,12-dione?
The IUPAC name of 2,8-bis[3-methyl-5-(3-methylthiophen-2-yl)thiophen-2-yl]-1,2,3,4,4a,4b,5,5a,6a,7,8,9,10,10a,10b,11,11a,12a-octadecahydroindeno[1,2-b]fluorene-6,12-dione (CID 76569383) is 2,8-bis[3-methyl-5-(3-methylthiophen-2-yl)thiophen-2-yl]-1,2,3,4,4a,4b,5,5a,6a,7,8,9,10,10a,10b,11,11a,12a-octadecahydroindeno[1,2-b]fluorene-6,12-dione.
What is the SMILES notation for 2,8-bis[3-methyl-5-(3-methylthiophen-2-yl)thiophen-2-yl]-1,2,3,4,4a,4b,5,5a,6a,7,8,9,10,10a,10b,11,11a,12a-octadecahydroindeno[1,2-b]fluorene-6,12-dione?
The canonical SMILES for 2,8-bis[3-methyl-5-(3-methylthiophen-2-yl)thiophen-2-yl]-1,2,3,4,4a,4b,5,5a,6a,7,8,9,10,10a,10b,11,11a,12a-octadecahydroindeno[1,2-b]fluorene-6,12-dione is Cc1ccsc1-c1cc(C)c(C2CCC3C(C2)C(=O)C2CC4C(CC23)C(=O)C2CC(c3sc(-c5sccc5C)cc3C)CCC24)s1.
What is the InChIKey of 2,8-bis[3-methyl-5-(3-methylthiophen-2-yl)thiophen-2-yl]-1,2,3,4,4a,4b,5,5a,6a,7,8,9,10,10a,10b,11,11a,12a-octadecahydroindeno[1,2-b]fluorene-6,12-dione?
The InChIKey is CFNWIAVOOMJKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44O2S4/c1-19-9-11-43-39(19)33-13-21(3)37(45-33)23-5-7-25-27-17-32-28(18-31(27)35(41)29(25)15-23)26-8-6-24(16-30(26)36(32)42)38-22(4)14-34(46-38)40-20(2)10-12-44-40/h9-14,23-32H,5-8,15-18H2,1-4H3.
What are the key properties of 2,8-bis[3-methyl-5-(3-methylthiophen-2-yl)thiophen-2-yl]-1,2,3,4,4a,4b,5,5a,6a,7,8,9,10,10a,10b,11,11a,12a-octadecahydroindeno[1,2-b]fluorene-6,12-dione?
2,8-bis[3-methyl-5-(3-methylthiophen-2-yl)thiophen-2-yl]-1,2,3,4,4a,4b,5,5a,6a,7,8,9,10,10a,10b,11,11a,12a-octadecahydroindeno[1,2-b]fluorene-6,12-dione has a molecular weight of 685.06 g/mol, XLogP of 11.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-bis[3-methyl-5-(3-methylthiophen-2-yl)thiophen-2-yl]-1,2,3,4,4a,4b,5,5a,6a,7,8,9,10,10a,10b,11,11a,12a-octadecahydroindeno[1,2-b]fluorene-6,12-dione is sourced from PubChem (CID 76569383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).