5,10-bis(2-hexyldodecyl)-2,7-bis(5-methylthiophen-2-yl)indeno[5,4-e]indene-1,6-dione

C62H88O2S2 — CID 121309397

IUPAC5,10-bis(2-hexyldodecyl)-2,7-bis(5-methylthiophen-2-yl)indeno[5,4-e]indene-1,6-dione
SMILESCCCCCCCCCCC(CCCCCC)Cc1cc2c3cc(-c4ccc(C)s4)c(=O)c3c(CC(CCCCCC)CCCCCCCCCC)cc2c2cc(-c3ccc(C)s3)c(=O)c12
InChIInChI=1S/C62H88O2S2/c1-7-11-15-19-21-23-25-29-33-47(31-27-17-13-9-3)39-49-41-51-52(53-43-55(61(63)59(49)53)57-37-35-45(5)65-57)42-50(60-54(51)44-56(62(60)64)58-38-36-46(6)66-58)40-48(32-28-18-14-10-4)34-30-26-24-22-20-16-12-8-2/h35-38,41-44,47-48H,7-34,39-40H2,1-6H3
InChIKeyGXSBXERKZRDPNR-UHFFFAOYSA-N
MW929.52 g/mol
LogP20.14
Rot. Bonds34

About 5,10-bis(2-hexyldodecyl)-2,7-bis(5-methylthiophen-2-yl)indeno[5,4-e]indene-1,6-dione

5,10-bis(2-hexyldodecyl)-2,7-bis(5-methylthiophen-2-yl)indeno[5,4-e]indene-1,6-dione (PubChem CID 121309397) has the molecular formula C62H88O2S2 and a molecular weight of 929.52 g/mol. Its IUPAC name is 5,10-bis(2-hexyldodecyl)-2,7-bis(5-methylthiophen-2-yl)indeno[5,4-e]indene-1,6-dione.

Molecular Properties

Compound Name5,10-bis(2-hexyldodecyl)-2,7-bis(5-methylthiophen-2-yl)indeno[5,4-e]indene-1,6-dione
PubChem CID121309397
Molecular FormulaC62H88O2S2
Molecular Weight929.52 g/mol
Exact Mass928.62
IUPAC Name5,10-bis(2-hexyldodecyl)-2,7-bis(5-methylthiophen-2-yl)indeno[5,4-e]indene-1,6-dione
SMILESCCCCCCCCCCC(CCCCCC)Cc1cc2c3cc(-c4ccc(C)s4)c(=O)c3c(CC(CCCCCC)CCCCCCCCCC)cc2c2cc(-c3ccc(C)s3)c(=O)c12
InChIInChI=1S/C62H88O2S2/c1-7-11-15-19-21-23-25-29-33-47(31-27-17-13-9-3)39-49-41-51-52(53-43-55(61(63)59(49)53)57-37-35-45(5)65-57)42-50(60-54(51)44-56(62(60)64)58-38-36-46(6)66-58)40-48(32-28-18-14-10-4)34-30-26-24-22-20-16-12-8-2/h35-38,41-44,47-48H,7-34,39-40H2,1-6H3
InChIKeyGXSBXERKZRDPNR-UHFFFAOYSA-N
XLogP20.14
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500929.52
LogP ≤ 520.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
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
4,7-bis(5-methylthiophen-2-yl)-2-(2-octyldodecyl)pyrrolo[3,4-c]pyridine-1,3-dione
CID 153316340
3-[4-(2-decyltetradecyl)-5-[5-[2,5-difluoro-4-(5-methylthiophen-2-yl)phenyl]thiophen-2-yl]thiophen-2-yl]-7-[4-(2-decyltetradecyl)-5-methylthiophen-2-yl]-1,5-dioctyl-1,5-naphthyridine-2,6-dione
CID 154607816
5,10-bis[5-methyl-3-(2-octyldodecyl)thiophen-2-yl]-[2,1,3]benzothiadiazolo[5,4-e][2,1,3]benzothiadiazole
CID 153316337
1,4-bis[4-(5-methylthiophen-2-yl)phenyl]-2,5-bis(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 153316228
8,19-bis(2-decyltetradecyl)-6,11,17,22-tetrathiahexacyclo[10.10.0.02,10.03,7.013,21.014,18]docosa-1(12),2(10),3(7),4,8,13(21),14(18),15,19-nonaene
CID 121404448
1,4-bis(3-decylpentadecyl)-3,6-bis(5-methylthiophen-2-yl)pyrrolo[3,2-b]pyrrole-2,5-dione
CID 153316252
2,5-bis(2-hexyldecyl)-4-[5-(4-methylphenyl)thiophen-2-yl]-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 67952901
1-(5-methylthiophen-2-yl)octan-1-amine
CID 43125261
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
2-icosyl-5-[5-(2-octyldodecyl)thiophen-2-yl]thiophene
CID 24746555

Frequently Asked Questions

What is the IUPAC name of 5,10-bis(2-hexyldodecyl)-2,7-bis(5-methylthiophen-2-yl)indeno[5,4-e]indene-1,6-dione?
The IUPAC name of 5,10-bis(2-hexyldodecyl)-2,7-bis(5-methylthiophen-2-yl)indeno[5,4-e]indene-1,6-dione (CID 121309397) is 5,10-bis(2-hexyldodecyl)-2,7-bis(5-methylthiophen-2-yl)indeno[5,4-e]indene-1,6-dione.
What is the SMILES notation for 5,10-bis(2-hexyldodecyl)-2,7-bis(5-methylthiophen-2-yl)indeno[5,4-e]indene-1,6-dione?
The canonical SMILES for 5,10-bis(2-hexyldodecyl)-2,7-bis(5-methylthiophen-2-yl)indeno[5,4-e]indene-1,6-dione is CCCCCCCCCCC(CCCCCC)Cc1cc2c3cc(-c4ccc(C)s4)c(=O)c3c(CC(CCCCCC)CCCCCCCCCC)cc2c2cc(-c3ccc(C)s3)c(=O)c12.
What is the InChIKey of 5,10-bis(2-hexyldodecyl)-2,7-bis(5-methylthiophen-2-yl)indeno[5,4-e]indene-1,6-dione?
The InChIKey is GXSBXERKZRDPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H88O2S2/c1-7-11-15-19-21-23-25-29-33-47(31-27-17-13-9-3)39-49-41-51-52(53-43-55(61(63)59(49)53)57-37-35-45(5)65-57)42-50(60-54(51)44-56(62(60)64)58-38-36-46(6)66-58)40-48(32-28-18-14-10-4)34-30-26-24-22-20-16-12-8-2/h35-38,41-44,47-48H,7-34,39-40H2,1-6H3.
What are the key properties of 5,10-bis(2-hexyldodecyl)-2,7-bis(5-methylthiophen-2-yl)indeno[5,4-e]indene-1,6-dione?
5,10-bis(2-hexyldodecyl)-2,7-bis(5-methylthiophen-2-yl)indeno[5,4-e]indene-1,6-dione has a molecular weight of 929.52 g/mol, XLogP of 20.14, 34 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10-bis(2-hexyldodecyl)-2,7-bis(5-methylthiophen-2-yl)indeno[5,4-e]indene-1,6-dione is sourced from PubChem (CID 121309397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).