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

C46H48O2S2 — CID 118288601

IUPAC5,17-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
SMILESCCCCCCCCc1ccc(-c2ccc3oc4ccc5c(ccc6oc7ccc(-c8ccc(CCCCCCCC)s8)cc7c65)c4c3c2)s1
InChIInChI=1S/C46H48O2S2/c1-3-5-7-9-11-13-15-33-19-27-43(49-33)31-17-23-39-37(29-31)45-35-21-26-42-46(36(35)22-25-41(45)47-39)38-30-32(18-24-40(38)48-42)44-28-20-34(50-44)16-14-12-10-8-6-4-2/h17-30H,3-16H2,1-2H3
InChIKeyVMRXPWLAIBFTME-UHFFFAOYSA-N
MW697.02 g/mol
LogP15.90
Rot. Bonds16

About 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

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 (PubChem CID 118288601) has the molecular formula C46H48O2S2 and a molecular weight of 697.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5,17-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
PubChem CID118288601
Molecular FormulaC46H48O2S2
Molecular Weight697.02 g/mol
Exact Mass696.31
IUPAC Name5,17-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
SMILESCCCCCCCCc1ccc(-c2ccc3oc4ccc5c(ccc6oc7ccc(-c8ccc(CCCCCCCC)s8)cc7c65)c4c3c2)s1
InChIInChI=1S/C46H48O2S2/c1-3-5-7-9-11-13-15-33-19-27-43(49-33)31-17-23-39-37(29-31)45-35-21-26-42-46(36(35)22-25-41(45)47-39)38-30-32(18-24-40(38)48-42)44-28-20-34(50-44)16-14-12-10-8-6-4-2/h17-30H,3-16H2,1-2H3
InChIKeyVMRXPWLAIBFTME-UHFFFAOYSA-N
XLogP15.90
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.02
LogP ≤ 515.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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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
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
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2-hexyl-5-[12-(5-hexylthiophen-2-yl)-4-pentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1,3,5,7,9(18),10(17),11,13,15-nonaenyl]thiophene
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5-(5-methylthiophen-2-yl)-17-phenyl-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
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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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCc1ccc(-c2ccc3oc4ccc5c(ccc6oc7ccc(-c8ccc(CCCCCCCC)s8)cc7c65)c4c3c2)s1.
What is the InChIKey of 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?
The InChIKey is VMRXPWLAIBFTME-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H48O2S2/c1-3-5-7-9-11-13-15-33-19-27-43(49-33)31-17-23-39-37(29-31)45-35-21-26-42-46(36(35)22-25-41(45)47-39)38-30-32(18-24-40(38)48-42)44-28-20-34(50-44)16-14-12-10-8-6-4-2/h17-30H,3-16H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 697.02 g/mol, XLogP of 15.90, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118288601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).