6,41-bis(3-hexylthiophen-2-yl)-12,35-dioxanonacyclo[34.8.0.02,11.03,8.014,23.017,22.024,33.025,30.039,44]tetratetraconta-1(36),2(11),3(8),4,6,9,14(23),15,17,19,21,24(33),25,27,29,31,37,39(44),40,42-icosaene

C62H56O2S2 — CID 122227164

IUPAC6,41-bis(3-hexylthiophen-2-yl)-12,35-dioxanonacyclo[34.8.0.02,11.03,8.014,23.017,22.024,33.025,30.039,44]tetratetraconta-1(36),2(11),3(8),4,6,9,14(23),15,17,19,21,24(33),25,27,29,31,37,39(44),40,42-icosaene
SMILESCCCCCCc1ccsc1-c1ccc2c3c(ccc2c1)OCc1ccc2ccccc2c1-c1c(ccc2ccccc12)COc1ccc2cc(-c4sccc4CCCCCC)ccc2c1-3
InChIInChI=1S/C62H56O2S2/c1-3-5-7-9-17-43-33-35-65-61(43)47-25-29-53-45(37-47)27-31-55-59(53)60-54-30-26-48(62-44(34-36-66-62)18-10-8-6-4-2)38-46(54)28-32-56(60)64-40-50-24-22-42-16-12-14-20-52(42)58(50)57-49(39-63-55)23-21-41-15-11-13-19-51(41)57/h11-16,19-38H,3-10,17-18,39-40H2,1-2H3
InChIKeyOYYKGSQIHBUFGI-UHFFFAOYSA-N
MW897.26 g/mol
LogP18.81
Rot. Bonds12

About 6,41-bis(3-hexylthiophen-2-yl)-12,35-dioxanonacyclo[34.8.0.02,11.03,8.014,23.017,22.024,33.025,30.039,44]tetratetraconta-1(36),2(11),3(8),4,6,9,14(23),15,17,19,21,24(33),25,27,29,31,37,39(44),40,42-icosaene

6,41-bis(3-hexylthiophen-2-yl)-12,35-dioxanonacyclo[34.8.0.02,11.03,8.014,23.017,22.024,33.025,30.039,44]tetratetraconta-1(36),2(11),3(8),4,6,9,14(23),15,17,19,21,24(33),25,27,29,31,37,39(44),40,42-icosaene (PubChem CID 122227164) has the molecular formula C62H56O2S2 and a molecular weight of 897.26 g/mol. Its IUPAC name is 6,41-bis(3-hexylthiophen-2-yl)-12,35-dioxanonacyclo[34.8.0.02,11.03,8.014,23.017,22.024,33.025,30.039,44]tetratetraconta-1(36),2(11),3(8),4,6,9,14(23),15,17,19,21,24(33),25,27,29,31,37,39(44),40,42-icosaene.

Molecular Properties

Compound Name6,41-bis(3-hexylthiophen-2-yl)-12,35-dioxanonacyclo[34.8.0.02,11.03,8.014,23.017,22.024,33.025,30.039,44]tetratetraconta-1(36),2(11),3(8),4,6,9,14(23),15,17,19,21,24(33),25,27,29,31,37,39(44),40,42-icosaene
PubChem CID122227164
Molecular FormulaC62H56O2S2
Molecular Weight897.26 g/mol
Exact Mass896.37
IUPAC Name6,41-bis(3-hexylthiophen-2-yl)-12,35-dioxanonacyclo[34.8.0.02,11.03,8.014,23.017,22.024,33.025,30.039,44]tetratetraconta-1(36),2(11),3(8),4,6,9,14(23),15,17,19,21,24(33),25,27,29,31,37,39(44),40,42-icosaene
SMILESCCCCCCc1ccsc1-c1ccc2c3c(ccc2c1)OCc1ccc2ccccc2c1-c1c(ccc2ccccc12)COc1ccc2cc(-c4sccc4CCCCCC)ccc2c1-3
InChIInChI=1S/C62H56O2S2/c1-3-5-7-9-17-43-33-35-65-61(43)47-25-29-53-45(37-47)27-31-55-59(53)60-54-30-26-48(62-44(34-36-66-62)18-10-8-6-4-2)38-46(54)28-32-56(60)64-40-50-24-22-42-16-12-14-20-52(42)58(50)57-49(39-63-55)23-21-41-15-11-13-19-51(41)57/h11-16,19-38H,3-10,17-18,39-40H2,1-2H3
InChIKeyOYYKGSQIHBUFGI-UHFFFAOYSA-N
XLogP18.81
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.26
LogP ≤ 518.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6,41-bis(3-hexylthiophen-2-yl)-12,35-dioxanonacyclo[34.8.0.02,11.03,8.014,23.017,22.024,33.025,30.039,44]tetratetraconta-1(36),2(11),3(8),4,6,9,14(23),15,17,19,21,24(33),25,27,29,31,37,39(44),40,42-icosaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,41-bis(3-hexylthiophen-2-yl)-12,35-dioxanonacyclo[34.8.0.02,11.03,8.014,23.017,22.024,33.025,30.039,44]tetratetraconta-1(36),2(11),3(8),4,6,9,14(23),15,17,19,21,24(33),25,27,29,31,37,39(44),40,42-icosaene?
The IUPAC name of 6,41-bis(3-hexylthiophen-2-yl)-12,35-dioxanonacyclo[34.8.0.02,11.03,8.014,23.017,22.024,33.025,30.039,44]tetratetraconta-1(36),2(11),3(8),4,6,9,14(23),15,17,19,21,24(33),25,27,29,31,37,39(44),40,42-icosaene (CID 122227164) is 6,41-bis(3-hexylthiophen-2-yl)-12,35-dioxanonacyclo[34.8.0.02,11.03,8.014,23.017,22.024,33.025,30.039,44]tetratetraconta-1(36),2(11),3(8),4,6,9,14(23),15,17,19,21,24(33),25,27,29,31,37,39(44),40,42-icosaene.
What is the SMILES notation for 6,41-bis(3-hexylthiophen-2-yl)-12,35-dioxanonacyclo[34.8.0.02,11.03,8.014,23.017,22.024,33.025,30.039,44]tetratetraconta-1(36),2(11),3(8),4,6,9,14(23),15,17,19,21,24(33),25,27,29,31,37,39(44),40,42-icosaene?
The canonical SMILES for 6,41-bis(3-hexylthiophen-2-yl)-12,35-dioxanonacyclo[34.8.0.02,11.03,8.014,23.017,22.024,33.025,30.039,44]tetratetraconta-1(36),2(11),3(8),4,6,9,14(23),15,17,19,21,24(33),25,27,29,31,37,39(44),40,42-icosaene is CCCCCCc1ccsc1-c1ccc2c3c(ccc2c1)OCc1ccc2ccccc2c1-c1c(ccc2ccccc12)COc1ccc2cc(-c4sccc4CCCCCC)ccc2c1-3.
What is the InChIKey of 6,41-bis(3-hexylthiophen-2-yl)-12,35-dioxanonacyclo[34.8.0.02,11.03,8.014,23.017,22.024,33.025,30.039,44]tetratetraconta-1(36),2(11),3(8),4,6,9,14(23),15,17,19,21,24(33),25,27,29,31,37,39(44),40,42-icosaene?
The InChIKey is OYYKGSQIHBUFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H56O2S2/c1-3-5-7-9-17-43-33-35-65-61(43)47-25-29-53-45(37-47)27-31-55-59(53)60-54-30-26-48(62-44(34-36-66-62)18-10-8-6-4-2)38-46(54)28-32-56(60)64-40-50-24-22-42-16-12-14-20-52(42)58(50)57-49(39-63-55)23-21-41-15-11-13-19-51(41)57/h11-16,19-38H,3-10,17-18,39-40H2,1-2H3.
What are the key properties of 6,41-bis(3-hexylthiophen-2-yl)-12,35-dioxanonacyclo[34.8.0.02,11.03,8.014,23.017,22.024,33.025,30.039,44]tetratetraconta-1(36),2(11),3(8),4,6,9,14(23),15,17,19,21,24(33),25,27,29,31,37,39(44),40,42-icosaene?
6,41-bis(3-hexylthiophen-2-yl)-12,35-dioxanonacyclo[34.8.0.02,11.03,8.014,23.017,22.024,33.025,30.039,44]tetratetraconta-1(36),2(11),3(8),4,6,9,14(23),15,17,19,21,24(33),25,27,29,31,37,39(44),40,42-icosaene has a molecular weight of 897.26 g/mol, XLogP of 18.81, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,41-bis(3-hexylthiophen-2-yl)-12,35-dioxanonacyclo[34.8.0.02,11.03,8.014,23.017,22.024,33.025,30.039,44]tetratetraconta-1(36),2(11),3(8),4,6,9,14(23),15,17,19,21,24(33),25,27,29,31,37,39(44),40,42-icosaene is sourced from PubChem (CID 122227164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).