7,17-bis[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene

C58H66O2S4 — CID 118149902

IUPAC7,17-bis[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene
SMILESCCCCCCCCCCCCc1ccc(-c2ccc(-c3ccc4c(c3)oc3cc5c(cc34)oc3cc(-c4ccc(-c6ccc(CCCCCCCCCCCC)s6)s4)ccc35)s2)s1
InChIInChI=1S/C58H66O2S4/c1-3-5-7-9-11-13-15-17-19-21-23-43-27-31-55(61-43)57-35-33-53(63-57)41-25-29-45-47-39-52-48(40-51(47)59-49(45)37-41)46-30-26-42(38-50(46)60-52)54-34-36-58(64-54)56-32-28-44(62-56)24-22-20-18-16-14-12-10-8-6-4-2/h25-40H,3-24H2,1-2H3
InChIKeyLKHGVLCICRHECU-UHFFFAOYSA-N
MW923.43 g/mol
LogP21.33
Rot. Bonds26

About 7,17-bis[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene

7,17-bis[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene (PubChem CID 118149902) has the molecular formula C58H66O2S4 and a molecular weight of 923.43 g/mol. Its IUPAC name is 7,17-bis[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene.

Molecular Properties

Compound Name7,17-bis[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene
PubChem CID118149902
Molecular FormulaC58H66O2S4
Molecular Weight923.43 g/mol
Exact Mass922.39
IUPAC Name7,17-bis[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene
SMILESCCCCCCCCCCCCc1ccc(-c2ccc(-c3ccc4c(c3)oc3cc5c(cc34)oc3cc(-c4ccc(-c6ccc(CCCCCCCCCCCC)s6)s4)ccc35)s2)s1
InChIInChI=1S/C58H66O2S4/c1-3-5-7-9-11-13-15-17-19-21-23-43-27-31-55(61-43)57-35-33-53(63-57)41-25-29-45-47-39-52-48(40-51(47)59-49(45)37-41)46-30-26-42(38-50(46)60-52)54-34-36-58(64-54)56-32-28-44(62-56)24-22-20-18-16-14-12-10-8-6-4-2/h25-40H,3-24H2,1-2H3
InChIKeyLKHGVLCICRHECU-UHFFFAOYSA-N
XLogP21.33
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500923.43
LogP ≤ 521.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7,17-bis[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene with MolForge

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Related Compounds

6,17-bis[5-(5-octylthiophen-2-yl)thiophen-2-yl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene
CID 118285666
3,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]dibenzothiophene
CID 59489217
5,17-bis(5-octylthiophen-2-yl)-9,21-dioxahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaene
CID 118288601
2-dodecyl-5-[5-[5-[5-[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 24746397
2-hexyl-5-[6-(5-hexylthiophen-2-yl)anthracen-2-yl]thiophene
CID 59695623
7,17-bis(4-octylphenyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene
CID 118149834
2-hexyl-5-[5-[5-[4-[4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]phenoxy]phenyl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 59288478
2-dodecyl-5-[5-[2,3,4,5,6-pentakis[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]phenyl]thiophen-2-yl]thiophene
CID 101109939
7,19-bis(5-octylthiophen-2-yl)-3-oxa-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene
CID 135242739
2-hexyl-5-[5-[5-[5-[5-[4-[2-(4-methylphenyl)ethenyl]phenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 72567089
N-(4-tert-butylphenyl)-4-[4-[N-(4-tert-butylphenyl)-4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]anilino]phenyl]-N-[4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]phenyl]aniline
CID 58825538
2,5-bis(5-octylthiophen-2-yl)thieno[3,2-b]thiophene
CID 71014668

Frequently Asked Questions

What is the IUPAC name of 7,17-bis[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene?
The IUPAC name of 7,17-bis[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene (CID 118149902) is 7,17-bis[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene.
What is the SMILES notation for 7,17-bis[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene?
The canonical SMILES for 7,17-bis[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene is CCCCCCCCCCCCc1ccc(-c2ccc(-c3ccc4c(c3)oc3cc5c(cc34)oc3cc(-c4ccc(-c6ccc(CCCCCCCCCCCC)s6)s4)ccc35)s2)s1.
What is the InChIKey of 7,17-bis[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene?
The InChIKey is LKHGVLCICRHECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H66O2S4/c1-3-5-7-9-11-13-15-17-19-21-23-43-27-31-55(61-43)57-35-33-53(63-57)41-25-29-45-47-39-52-48(40-51(47)59-49(45)37-41)46-30-26-42(38-50(46)60-52)54-34-36-58(64-54)56-32-28-44(62-56)24-22-20-18-16-14-12-10-8-6-4-2/h25-40H,3-24H2,1-2H3.
What are the key properties of 7,17-bis[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene?
7,17-bis[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene has a molecular weight of 923.43 g/mol, XLogP of 21.33, 26 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,17-bis[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene is sourced from PubChem (CID 118149902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).