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

C50H50O2S4 — CID 118285666

IUPAC6,17-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
SMILESCCCCCCCCc1ccc(-c2ccc(-c3ccc4c(c3)oc3c4ccc4c5ccc(-c6ccc(-c7ccc(CCCCCCCC)s7)s6)cc5oc43)s2)s1
InChIInChI=1S/C50H50O2S4/c1-3-5-7-9-11-13-15-35-19-25-45(53-35)47-29-27-43(55-47)33-17-21-37-39-23-24-40-38-22-18-34(32-42(38)52-50(40)49(39)51-41(37)31-33)44-28-30-48(56-44)46-26-20-36(54-46)16-14-12-10-8-6-4-2/h17-32H,3-16H2,1-2H3
InChIKeyIQAARAFNUTYMOU-UHFFFAOYSA-N
MW811.22 g/mol
LogP18.21
Rot. Bonds18

About 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

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 (PubChem CID 118285666) has the molecular formula C50H50O2S4 and a molecular weight of 811.22 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6,17-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
PubChem CID118285666
Molecular FormulaC50H50O2S4
Molecular Weight811.22 g/mol
Exact Mass810.27
IUPAC Name6,17-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
SMILESCCCCCCCCc1ccc(-c2ccc(-c3ccc4c(c3)oc3c4ccc4c5ccc(-c6ccc(-c7ccc(CCCCCCCC)s7)s6)cc5oc43)s2)s1
InChIInChI=1S/C50H50O2S4/c1-3-5-7-9-11-13-15-35-19-25-45(53-35)47-29-27-43(55-47)33-17-21-37-39-23-24-40-38-22-18-34(32-42(38)52-50(40)49(39)51-41(37)31-33)44-28-30-48(56-44)46-26-20-36(54-46)16-14-12-10-8-6-4-2/h17-32H,3-16H2,1-2H3
InChIKeyIQAARAFNUTYMOU-UHFFFAOYSA-N
XLogP18.21
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.22
LogP ≤ 518.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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-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
6,17-bis(4-octylphenyl)-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 118285670
2-hexyl-5-[6-(5-hexylthiophen-2-yl)anthracen-2-yl]thiophene
CID 59695623
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
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCc1ccc(-c2ccc(-c3ccc4c(c3)oc3c4ccc4c5ccc(-c6ccc(-c7ccc(CCCCCCCC)s7)s6)cc5oc43)s2)s1.
What is the InChIKey of 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?
The InChIKey is IQAARAFNUTYMOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H50O2S4/c1-3-5-7-9-11-13-15-35-19-25-45(53-35)47-29-27-43(55-47)33-17-21-37-39-23-24-40-38-22-18-34(32-42(38)52-50(40)49(39)51-41(37)31-33)44-28-30-48(56-44)46-26-20-36(54-46)16-14-12-10-8-6-4-2/h17-32H,3-16H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 811.22 g/mol, XLogP of 18.21, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118285666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).