1,5-bis(2-ethylhexyl)-3,7-bis[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]pyrrolo[2,3-f]indole-2,6-dione

C50H50N2O2S6 — CID 89495736

IUPAC1,5-bis(2-ethylhexyl)-3,7-bis[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]pyrrolo[2,3-f]indole-2,6-dione
SMILESCCCCC(CC)CN1C(=O)C(c2ccc(-c3ccc(-c4cccs4)s3)s2)=c2cc3c(cc21)=C(c1ccc(-c2ccc(-c4cccs4)s2)s1)C(=O)N3CC(CC)CCCC
InChIInChI=1S/C50H50N2O2S6/c1-5-9-13-31(7-3)29-51-35-27-34-36(28-33(35)47(49(51)53)45-23-21-43(59-45)41-19-17-39(57-41)37-15-11-25-55-37)52(30-32(8-4)14-10-6-2)50(54)48(34)46-24-22-44(60-46)42-20-18-40(58-42)38-16-12-26-56-38/h11-12,15-28,31-32H,5-10,13-14,29-30H2,1-4H3
InChIKeyWZKNZAJVPNMGBY-UHFFFAOYSA-N
MW903.36 g/mol
LogP14.25
Rot. Bonds18

About 1,5-bis(2-ethylhexyl)-3,7-bis[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]pyrrolo[2,3-f]indole-2,6-dione

1,5-bis(2-ethylhexyl)-3,7-bis[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]pyrrolo[2,3-f]indole-2,6-dione (PubChem CID 89495736) has the molecular formula C50H50N2O2S6 and a molecular weight of 903.36 g/mol. Its IUPAC name is 1,5-bis(2-ethylhexyl)-3,7-bis[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]pyrrolo[2,3-f]indole-2,6-dione.

Molecular Properties

Compound Name1,5-bis(2-ethylhexyl)-3,7-bis[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]pyrrolo[2,3-f]indole-2,6-dione
PubChem CID89495736
Molecular FormulaC50H50N2O2S6
Molecular Weight903.36 g/mol
Exact Mass902.22
IUPAC Name1,5-bis(2-ethylhexyl)-3,7-bis[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]pyrrolo[2,3-f]indole-2,6-dione
SMILESCCCCC(CC)CN1C(=O)C(c2ccc(-c3ccc(-c4cccs4)s3)s2)=c2cc3c(cc21)=C(c1ccc(-c2ccc(-c4cccs4)s2)s1)C(=O)N3CC(CC)CCCC
InChIInChI=1S/C50H50N2O2S6/c1-5-9-13-31(7-3)29-51-35-27-34-36(28-33(35)47(49(51)53)45-23-21-43(59-45)41-19-17-39(57-41)37-15-11-25-55-37)52(30-32(8-4)14-10-6-2)50(54)48(34)46-24-22-44(60-46)42-20-18-40(58-42)38-16-12-26-56-38/h11-12,15-28,31-32H,5-10,13-14,29-30H2,1-4H3
InChIKeyWZKNZAJVPNMGBY-UHFFFAOYSA-N
XLogP14.25
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500903.36
LogP ≤ 514.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1,5-bis(2-ethylhexyl)-3,7-bis[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]pyrrolo[2,3-f]indole-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,5-bis(2-ethylhexyl)-3,7-bis[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]pyrrolo[2,3-f]indole-2,6-dione?
The IUPAC name of 1,5-bis(2-ethylhexyl)-3,7-bis[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]pyrrolo[2,3-f]indole-2,6-dione (CID 89495736) is 1,5-bis(2-ethylhexyl)-3,7-bis[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]pyrrolo[2,3-f]indole-2,6-dione.
What is the SMILES notation for 1,5-bis(2-ethylhexyl)-3,7-bis[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]pyrrolo[2,3-f]indole-2,6-dione?
The canonical SMILES for 1,5-bis(2-ethylhexyl)-3,7-bis[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]pyrrolo[2,3-f]indole-2,6-dione is CCCCC(CC)CN1C(=O)C(c2ccc(-c3ccc(-c4cccs4)s3)s2)=c2cc3c(cc21)=C(c1ccc(-c2ccc(-c4cccs4)s2)s1)C(=O)N3CC(CC)CCCC.
What is the InChIKey of 1,5-bis(2-ethylhexyl)-3,7-bis[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]pyrrolo[2,3-f]indole-2,6-dione?
The InChIKey is WZKNZAJVPNMGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H50N2O2S6/c1-5-9-13-31(7-3)29-51-35-27-34-36(28-33(35)47(49(51)53)45-23-21-43(59-45)41-19-17-39(57-41)37-15-11-25-55-37)52(30-32(8-4)14-10-6-2)50(54)48(34)46-24-22-44(60-46)42-20-18-40(58-42)38-16-12-26-56-38/h11-12,15-28,31-32H,5-10,13-14,29-30H2,1-4H3.
What are the key properties of 1,5-bis(2-ethylhexyl)-3,7-bis[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]pyrrolo[2,3-f]indole-2,6-dione?
1,5-bis(2-ethylhexyl)-3,7-bis[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]pyrrolo[2,3-f]indole-2,6-dione has a molecular weight of 903.36 g/mol, XLogP of 14.25, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(2-ethylhexyl)-3,7-bis[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]pyrrolo[2,3-f]indole-2,6-dione is sourced from PubChem (CID 89495736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).