5,10-bis(2-hexyldodecyl)-7-(2-methylthieno[3,2-b]thiophen-5-yl)-2-[2-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thieno[3,2-b]thiophen-5-yl]indeno[6,5-f]indene-3,8-dione

C74H92O2S6 — CID 121309396

IUPAC5,10-bis(2-hexyldodecyl)-7-(2-methylthieno[3,2-b]thiophen-5-yl)-2-[2-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thieno[3,2-b]thiophen-5-yl]indeno[6,5-f]indene-3,8-dione
SMILESCCCCCCCCCCC(CCCCCC)Cc1c2cc3c(=O)c(-c4cc5sc(-c6ccc(-c7ccc(C)s7)s6)cc5s4)cc3c(CC(CCCCCC)CCCCCCCCCC)c2cc2c(=O)c(-c3cc4sc(C)cc4s3)cc12
InChIInChI=1S/C74H92O2S6/c1-7-11-15-19-21-23-25-29-33-51(31-27-17-13-9-3)40-53-56-43-60-58(45-62(74(60)76)67-47-71-72(81-67)48-69(82-71)65-38-37-64(79-65)63-36-35-49(5)77-63)54(41-52(32-28-18-14-10-4)34-30-26-24-22-20-16-12-8-2)55(56)42-59-57(53)44-61(73(59)75)66-46-70-68(80-66)39-50(6)78-70/h35-39,42-48,51-52H,7-34,40-41H2,1-6H3
InChIKeyPDRCCLQRDFWRJR-UHFFFAOYSA-N
MW1205.95 g/mol
LogP26.02
Rot. Bonds36

About 5,10-bis(2-hexyldodecyl)-7-(2-methylthieno[3,2-b]thiophen-5-yl)-2-[2-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thieno[3,2-b]thiophen-5-yl]indeno[6,5-f]indene-3,8-dione

5,10-bis(2-hexyldodecyl)-7-(2-methylthieno[3,2-b]thiophen-5-yl)-2-[2-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thieno[3,2-b]thiophen-5-yl]indeno[6,5-f]indene-3,8-dione (PubChem CID 121309396) has the molecular formula C74H92O2S6 and a molecular weight of 1205.95 g/mol. Its IUPAC name is 5,10-bis(2-hexyldodecyl)-7-(2-methylthieno[3,2-b]thiophen-5-yl)-2-[2-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thieno[3,2-b]thiophen-5-yl]indeno[6,5-f]indene-3,8-dione.

Molecular Properties

Compound Name5,10-bis(2-hexyldodecyl)-7-(2-methylthieno[3,2-b]thiophen-5-yl)-2-[2-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thieno[3,2-b]thiophen-5-yl]indeno[6,5-f]indene-3,8-dione
PubChem CID121309396
Molecular FormulaC74H92O2S6
Molecular Weight1205.95 g/mol
Exact Mass1204.54
IUPAC Name5,10-bis(2-hexyldodecyl)-7-(2-methylthieno[3,2-b]thiophen-5-yl)-2-[2-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thieno[3,2-b]thiophen-5-yl]indeno[6,5-f]indene-3,8-dione
SMILESCCCCCCCCCCC(CCCCCC)Cc1c2cc3c(=O)c(-c4cc5sc(-c6ccc(-c7ccc(C)s7)s6)cc5s4)cc3c(CC(CCCCCC)CCCCCCCCCC)c2cc2c(=O)c(-c3cc4sc(C)cc4s3)cc12
InChIInChI=1S/C74H92O2S6/c1-7-11-15-19-21-23-25-29-33-51(31-27-17-13-9-3)40-53-56-43-60-58(45-62(74(60)76)67-47-71-72(81-67)48-69(82-71)65-38-37-64(79-65)63-36-35-49(5)77-63)54(41-52(32-28-18-14-10-4)34-30-26-24-22-20-16-12-8-2)55(56)42-59-57(53)44-61(73(59)75)66-46-70-68(80-66)39-50(6)78-70/h35-39,42-48,51-52H,7-34,40-41H2,1-6H3
InChIKeyPDRCCLQRDFWRJR-UHFFFAOYSA-N
XLogP26.02
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds36
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001205.95
LogP ≤ 526.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5,10-bis(2-hexyldodecyl)-7-(2-methylthieno[3,2-b]thiophen-5-yl)-2-[2-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thieno[3,2-b]thiophen-5-yl]indeno[6,5-f]indene-3,8-dione with MolForge

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Related Compounds

2,12-bis(2-decyltetradecyl)-7-[5-(2-methylthieno[3,2-b]thiophen-5-yl)thiophen-2-yl]-17-(5-methylthiophen-2-yl)pentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaene-6,16-dione;2,12-bis(2-decyltetradecyl)-7-(5-methylthiophen-2-yl)-17-[5-[5-[2-(5-methylthiophen-2-yl)ethyl]thiophen-2-yl]thiophen-2-yl]pentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3(11),4,7,9,12,14,17,19-nonaene-6,16-dione;2,12-bis(2-decyltetradecyl)-7-(5-methylthiophen-2-yl)-17-[5-(5-methylthiophen-2-yl)thiophen-2-yl]pentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3(11),4,7,9,12,14,17,19-nonaene-6,16-dione;2,12-bis(3,7-dimethyloctyl)-7,17-bis(5-methylthiophen-2-yl)pentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaene-6,16-dione
CID 158577564
4,8-bis(2-hexyldecyl)-2-(4-methylphenyl)-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]phenyl]-s-indacene-1,5-dione
CID 121309422
azane;1-(2-methylthieno[3,2-b]thiophen-5-yl)-4-[2-(5-methylthiophen-2-yl)thieno[3,2-b]thiophen-5-yl]-2,5-bis(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 162679006
5,10-bis(2-hexyldodecyl)-2,7-bis(5-methylthiophen-2-yl)indeno[5,4-e]indene-1,6-dione
CID 121309397
5,7-bis(2-ethylhexyl)-1-[5-(2-methylthieno[3,2-b]thiophen-5-yl)thiophen-2-yl]-3-(5-methylthiophen-2-yl)thieno[3,4-f][2]benzothiole-4,8-dione
CID 171055523
5-(2-decylicosa-3,5,7,9,11,13,15,17,19-nonaynyl)-1-[5-(2-methylthieno[3,2-b]thiophen-5-yl)thiophen-2-yl]-4-(5-methylthiophen-2-yl)-2-(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 140958049
2-methyl-5-[5-(2-methylthieno[3,2-b]thiophen-5-yl)thiophen-2-yl]thieno[3,2-b]thiophene
CID 89495689
4,7-bis(5-methylthiophen-2-yl)-2-(2-octyldodecyl)pyrrolo[3,4-c]pyridine-1,3-dione
CID 153316340
2,5-bis(5-methylthiophen-2-yl)thieno[3,2-b]thiophene
CID 71014682
1,4-bis[4-(5-methylthiophen-2-yl)phenyl]-2,5-bis(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 153316228
2,5-bis(5-methylthiophen-2-yl)thieno[3,2-b]thiophene;ethane
CID 161142248
2-(2-decyltetradecyl)-4-methyl-7-(10-methyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)isoindole-1,3-dione
CID 59523056

Frequently Asked Questions

What is the IUPAC name of 5,10-bis(2-hexyldodecyl)-7-(2-methylthieno[3,2-b]thiophen-5-yl)-2-[2-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thieno[3,2-b]thiophen-5-yl]indeno[6,5-f]indene-3,8-dione?
The IUPAC name of 5,10-bis(2-hexyldodecyl)-7-(2-methylthieno[3,2-b]thiophen-5-yl)-2-[2-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thieno[3,2-b]thiophen-5-yl]indeno[6,5-f]indene-3,8-dione (CID 121309396) is 5,10-bis(2-hexyldodecyl)-7-(2-methylthieno[3,2-b]thiophen-5-yl)-2-[2-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thieno[3,2-b]thiophen-5-yl]indeno[6,5-f]indene-3,8-dione.
What is the SMILES notation for 5,10-bis(2-hexyldodecyl)-7-(2-methylthieno[3,2-b]thiophen-5-yl)-2-[2-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thieno[3,2-b]thiophen-5-yl]indeno[6,5-f]indene-3,8-dione?
The canonical SMILES for 5,10-bis(2-hexyldodecyl)-7-(2-methylthieno[3,2-b]thiophen-5-yl)-2-[2-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thieno[3,2-b]thiophen-5-yl]indeno[6,5-f]indene-3,8-dione is CCCCCCCCCCC(CCCCCC)Cc1c2cc3c(=O)c(-c4cc5sc(-c6ccc(-c7ccc(C)s7)s6)cc5s4)cc3c(CC(CCCCCC)CCCCCCCCCC)c2cc2c(=O)c(-c3cc4sc(C)cc4s3)cc12.
What is the InChIKey of 5,10-bis(2-hexyldodecyl)-7-(2-methylthieno[3,2-b]thiophen-5-yl)-2-[2-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thieno[3,2-b]thiophen-5-yl]indeno[6,5-f]indene-3,8-dione?
The InChIKey is PDRCCLQRDFWRJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H92O2S6/c1-7-11-15-19-21-23-25-29-33-51(31-27-17-13-9-3)40-53-56-43-60-58(45-62(74(60)76)67-47-71-72(81-67)48-69(82-71)65-38-37-64(79-65)63-36-35-49(5)77-63)54(41-52(32-28-18-14-10-4)34-30-26-24-22-20-16-12-8-2)55(56)42-59-57(53)44-61(73(59)75)66-46-70-68(80-66)39-50(6)78-70/h35-39,42-48,51-52H,7-34,40-41H2,1-6H3.
What are the key properties of 5,10-bis(2-hexyldodecyl)-7-(2-methylthieno[3,2-b]thiophen-5-yl)-2-[2-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thieno[3,2-b]thiophen-5-yl]indeno[6,5-f]indene-3,8-dione?
5,10-bis(2-hexyldodecyl)-7-(2-methylthieno[3,2-b]thiophen-5-yl)-2-[2-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thieno[3,2-b]thiophen-5-yl]indeno[6,5-f]indene-3,8-dione has a molecular weight of 1205.95 g/mol, XLogP of 26.02, 36 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10-bis(2-hexyldodecyl)-7-(2-methylthieno[3,2-b]thiophen-5-yl)-2-[2-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thieno[3,2-b]thiophen-5-yl]indeno[6,5-f]indene-3,8-dione is sourced from PubChem (CID 121309396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).