7,19-bis(4-dodecylthiophen-2-yl)-6,18-dioxahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene;7-methyl-19-(4-methylthiophen-2-yl)-6,18-dioxahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene

C82H82O4S3 — CID 143948997

IUPAC7,19-bis(4-dodecylthiophen-2-yl)-6,18-dioxahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene;7-methyl-19-(4-methylthiophen-2-yl)-6,18-dioxahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene
SMILESCCCCCCCCCCCCc1csc(-c2cc3c(ccc4c3ccc3c5ccc6oc(-c7cc(CCCCCCCCCCCC)cs7)cc6c5ccc43)o2)c1.Cc1csc(-c2cc3c(ccc4c3ccc3c5ccc6oc(C)cc6c5ccc43)o2)c1
InChIInChI=1S/C54H64O2S2.C28H18O2S/c1-3-5-7-9-11-13-15-17-19-21-23-39-33-53(57-37-39)51-35-47-45-27-25-42-41(43(45)29-31-49(47)55-51)26-28-46-44(42)30-32-50-48(46)36-52(56-50)54-34-40(38-58-54)24-22-20-18-16-14-12-10-8-6-4-2;1-15-11-28(31-14-15)27-13-24-22-6-4-17-18(20(22)8-10-26(24)30-27)3-5-21-19(17)7-9-25-23(21)12-16(2)29-25/h25-38H,3-24H2,1-2H3;3-14H,1-2H3
InChIKeyIDCDGAMOENUXGQ-UHFFFAOYSA-N
MW1227.75 g/mol
LogP28.01
Rot. Bonds25

About 7,19-bis(4-dodecylthiophen-2-yl)-6,18-dioxahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene;7-methyl-19-(4-methylthiophen-2-yl)-6,18-dioxahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene

7,19-bis(4-dodecylthiophen-2-yl)-6,18-dioxahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene;7-methyl-19-(4-methylthiophen-2-yl)-6,18-dioxahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene (PubChem CID 143948997) has the molecular formula C82H82O4S3 and a molecular weight of 1227.75 g/mol. Its IUPAC name is 7,19-bis(4-dodecylthiophen-2-yl)-6,18-dioxahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene;7-methyl-19-(4-methylthiophen-2-yl)-6,18-dioxahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene.

Molecular Properties

Compound Name7,19-bis(4-dodecylthiophen-2-yl)-6,18-dioxahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene;7-methyl-19-(4-methylthiophen-2-yl)-6,18-dioxahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene
PubChem CID143948997
Molecular FormulaC82H82O4S3
Molecular Weight1227.75 g/mol
Exact Mass1226.54
IUPAC Name7,19-bis(4-dodecylthiophen-2-yl)-6,18-dioxahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene;7-methyl-19-(4-methylthiophen-2-yl)-6,18-dioxahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene
SMILESCCCCCCCCCCCCc1csc(-c2cc3c(ccc4c3ccc3c5ccc6oc(-c7cc(CCCCCCCCCCCC)cs7)cc6c5ccc43)o2)c1.Cc1csc(-c2cc3c(ccc4c3ccc3c5ccc6oc(C)cc6c5ccc43)o2)c1
InChIInChI=1S/C54H64O2S2.C28H18O2S/c1-3-5-7-9-11-13-15-17-19-21-23-39-33-53(57-37-39)51-35-47-45-27-25-42-41(43(45)29-31-49(47)55-51)26-28-46-44(42)30-32-50-48(46)36-52(56-50)54-34-40(38-58-54)24-22-20-18-16-14-12-10-8-6-4-2;1-15-11-28(31-14-15)27-13-24-22-6-4-17-18(20(22)8-10-26(24)30-27)3-5-21-19(17)7-9-25-23(21)12-16(2)29-25/h25-38H,3-24H2,1-2H3;3-14H,1-2H3
InChIKeyIDCDGAMOENUXGQ-UHFFFAOYSA-N
XLogP28.01
TPSA52.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001227.75
LogP ≤ 528.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 7,19-bis(4-dodecylthiophen-2-yl)-6,18-dioxahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene;7-methyl-19-(4-methylthiophen-2-yl)-6,18-dioxahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene with MolForge

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Related Compounds

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CID 24747884
4-Thiophen-2-ylbenzo[e][1]benzofuran
CID 132529344
4-[15-(3,4-Difluorophenyl)-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl]dibenzofuran
CID 89516451
Anthracen-2-yl 6-[6-[6-[4,8-bis(5-methylthiophen-2-yl)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-2-methoxycarbonylthieno[2,3-c]thiophen-4-yl]-4,8-bis(5-methylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-phenylthieno[3,4-b]thiophene-2-carboxylate
CID 118314878
[7,21-Bis(3,5-difluorophenyl)-27-(trimethyl-lambda4-sulfanyl)-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1,4(9),5,7,10,12(29),13,15,18(23),19,21,24,26(30),27-tetradecaen-13-yl]-trimethyl-lambda4-sulfane
CID 130328828
CID 135242829
CID 135242829
CID 135242835
CID 135242835
15-(3-Fluorophenyl)-12,18-dinaphthalen-2-yl-15-phenyl-4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(27),20,22,24-dodecaene
CID 145743473
20-Dibenzothiophen-3-yl-15,15-bis(4-fluorophenyl)-12-phenyl-4-oxaheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-1(16),2(14),3(11),5,7,9,12,17(22),18,20,23,25,27-tridecaene
CID 145743518
12-Dibenzothiophen-4-yl-15-(3-fluorophenyl)-18-naphthalen-2-yl-15-phenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene
CID 145743535
CID 157057983
CID 157057983
3,7-Bis[2-(4-fluorophenyl)ethynyl]dibenzofuran;3,7-bis[2-(4-fluorophenyl)ethynyl]dibenzothiophene;3,7-bis[2-(4-methylphenyl)ethynyl]dibenzofuran;3,7-bis[2-(4-methylphenyl)ethynyl]dibenzothiophene;3,7-bis(2-phenylethynyl)dibenzofuran;3,7-bis(2-phenylethynyl)dibenzothiophene;1-hexyl-4-[2-[4-[2-[4-[2-(4-hexylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzene;1-methyl-4-[2-[4-[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzene;3-[2-(4-methylphenyl)ethynyl]-7-[2-[4-(trifluoromethyl)phenyl]ethynyl]dibenzofuran;3-[2-(4-methylphenyl)ethynyl]-7-[2-[4-(trifluoromethyl)phenyl]ethynyl]dibenzothiophene;1-(2-phenylethynyl)-4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]benzene
CID 157372150

Frequently Asked Questions

What is the IUPAC name of 7,19-bis(4-dodecylthiophen-2-yl)-6,18-dioxahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene;7-methyl-19-(4-methylthiophen-2-yl)-6,18-dioxahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene?
The IUPAC name of 7,19-bis(4-dodecylthiophen-2-yl)-6,18-dioxahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene;7-methyl-19-(4-methylthiophen-2-yl)-6,18-dioxahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene (CID 143948997) is 7,19-bis(4-dodecylthiophen-2-yl)-6,18-dioxahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene;7-methyl-19-(4-methylthiophen-2-yl)-6,18-dioxahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene.
What is the SMILES notation for 7,19-bis(4-dodecylthiophen-2-yl)-6,18-dioxahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene;7-methyl-19-(4-methylthiophen-2-yl)-6,18-dioxahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene?
The canonical SMILES for 7,19-bis(4-dodecylthiophen-2-yl)-6,18-dioxahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene;7-methyl-19-(4-methylthiophen-2-yl)-6,18-dioxahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene is CCCCCCCCCCCCc1csc(-c2cc3c(ccc4c3ccc3c5ccc6oc(-c7cc(CCCCCCCCCCCC)cs7)cc6c5ccc43)o2)c1.Cc1csc(-c2cc3c(ccc4c3ccc3c5ccc6oc(C)cc6c5ccc43)o2)c1.
What is the InChIKey of 7,19-bis(4-dodecylthiophen-2-yl)-6,18-dioxahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene;7-methyl-19-(4-methylthiophen-2-yl)-6,18-dioxahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene?
The InChIKey is IDCDGAMOENUXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H64O2S2.C28H18O2S/c1-3-5-7-9-11-13-15-17-19-21-23-39-33-53(57-37-39)51-35-47-45-27-25-42-41(43(45)29-31-49(47)55-51)26-28-46-44(42)30-32-50-48(46)36-52(56-50)54-34-40(38-58-54)24-22-20-18-16-14-12-10-8-6-4-2;1-15-11-28(31-14-15)27-13-24-22-6-4-17-18(20(22)8-10-26(24)30-27)3-5-21-19(17)7-9-25-23(21)12-16(2)29-25/h25-38H,3-24H2,1-2H3;3-14H,1-2H3.
What are the key properties of 7,19-bis(4-dodecylthiophen-2-yl)-6,18-dioxahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene;7-methyl-19-(4-methylthiophen-2-yl)-6,18-dioxahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene?
7,19-bis(4-dodecylthiophen-2-yl)-6,18-dioxahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene;7-methyl-19-(4-methylthiophen-2-yl)-6,18-dioxahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene has a molecular weight of 1227.75 g/mol, XLogP of 28.01, 25 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7,19-bis(4-dodecylthiophen-2-yl)-6,18-dioxahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene;7-methyl-19-(4-methylthiophen-2-yl)-6,18-dioxahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene is sourced from PubChem (CID 143948997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).