6,19-bis[(E)-2-(5-octylthiophen-3-yl)ethenyl]-5,18,27-trithia-3,9,16,22-tetrazaoctacyclo[22.2.1.02,9.04,8.011,26.014,25.015,22.017,21]heptacosa-1(26),2,4(8),6,11,13,15,17(21),19,24-decaene-10,23-dione

C48H46N4O2S5 — CID 153316359

IUPAC6,19-bis[(E)-2-(5-octylthiophen-3-yl)ethenyl]-5,18,27-trithia-3,9,16,22-tetrazaoctacyclo[22.2.1.02,9.04,8.011,26.014,25.015,22.017,21]heptacosa-1(26),2,4(8),6,11,13,15,17(21),19,24-decaene-10,23-dione
SMILESCCCCCCCCc1cc(/C=C/c2cc3c(nc4c5ccc6c(=O)n7c8cc(/C=C/c9csc(CCCCCCCC)c9)sc8nc7c7sc(c(=O)n34)c5c67)s2)cs1
InChIInChI=1S/C48H46N4O2S5/c1-3-5-7-9-11-13-15-31-23-29(27-55-31)17-19-33-25-37-45(57-33)49-43-35-21-22-36-40-39(35)42(48(54)51(37)43)59-41(40)44-50-46-38(52(44)47(36)53)26-34(58-46)20-18-30-24-32(56-28-30)16-14-12-10-8-6-4-2/h17-28H,3-16H2,1-2H3/b19-17+,20-18+
InChIKeyAHLYXRXLPOXRQQ-XPWSMXQVSA-N
MW871.26 g/mol
LogP14.80
Rot. Bonds18

About 6,19-bis[(E)-2-(5-octylthiophen-3-yl)ethenyl]-5,18,27-trithia-3,9,16,22-tetrazaoctacyclo[22.2.1.02,9.04,8.011,26.014,25.015,22.017,21]heptacosa-1(26),2,4(8),6,11,13,15,17(21),19,24-decaene-10,23-dione

6,19-bis[(E)-2-(5-octylthiophen-3-yl)ethenyl]-5,18,27-trithia-3,9,16,22-tetrazaoctacyclo[22.2.1.02,9.04,8.011,26.014,25.015,22.017,21]heptacosa-1(26),2,4(8),6,11,13,15,17(21),19,24-decaene-10,23-dione (PubChem CID 153316359) has the molecular formula C48H46N4O2S5 and a molecular weight of 871.26 g/mol. Its IUPAC name is 6,19-bis[(E)-2-(5-octylthiophen-3-yl)ethenyl]-5,18,27-trithia-3,9,16,22-tetrazaoctacyclo[22.2.1.02,9.04,8.011,26.014,25.015,22.017,21]heptacosa-1(26),2,4(8),6,11,13,15,17(21),19,24-decaene-10,23-dione.

Molecular Properties

Compound Name6,19-bis[(E)-2-(5-octylthiophen-3-yl)ethenyl]-5,18,27-trithia-3,9,16,22-tetrazaoctacyclo[22.2.1.02,9.04,8.011,26.014,25.015,22.017,21]heptacosa-1(26),2,4(8),6,11,13,15,17(21),19,24-decaene-10,23-dione
PubChem CID153316359
Molecular FormulaC48H46N4O2S5
Molecular Weight871.26 g/mol
Exact Mass870.22
IUPAC Name6,19-bis[(E)-2-(5-octylthiophen-3-yl)ethenyl]-5,18,27-trithia-3,9,16,22-tetrazaoctacyclo[22.2.1.02,9.04,8.011,26.014,25.015,22.017,21]heptacosa-1(26),2,4(8),6,11,13,15,17(21),19,24-decaene-10,23-dione
SMILESCCCCCCCCc1cc(/C=C/c2cc3c(nc4c5ccc6c(=O)n7c8cc(/C=C/c9csc(CCCCCCCC)c9)sc8nc7c7sc(c(=O)n34)c5c67)s2)cs1
InChIInChI=1S/C48H46N4O2S5/c1-3-5-7-9-11-13-15-31-23-29(27-55-31)17-19-33-25-37-45(57-33)49-43-35-21-22-36-40-39(35)42(48(54)51(37)43)59-41(40)44-50-46-38(52(44)47(36)53)26-34(58-46)20-18-30-24-32(56-28-30)16-14-12-10-8-6-4-2/h17-28H,3-16H2,1-2H3/b19-17+,20-18+
InChIKeyAHLYXRXLPOXRQQ-XPWSMXQVSA-N
XLogP14.80
TPSA68.74 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500871.26
LogP ≤ 514.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 6,19-bis[(E)-2-(5-octylthiophen-3-yl)ethenyl]-5,18,27-trithia-3,9,16,22-tetrazaoctacyclo[22.2.1.02,9.04,8.011,26.014,25.015,22.017,21]heptacosa-1(26),2,4(8),6,11,13,15,17(21),19,24-decaene-10,23-dione with MolForge

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Related Compounds

6,19-bis[(E)-2-(5-octylthiophen-3-yl)ethenyl]-5,20,27-trithia-9,16-diazaoctacyclo[22.2.1.02,9.04,8.011,26.014,25.016,23.017,21]heptacosa-1(26),2,4(8),6,11,13,17(21),18,22,24-decaene-10,15-dione
CID 161455870
6,19-bis(5-trimethylsilyloxypentyl)-5,18,27-trithia-3,9,16,22-tetrazaoctacyclo[22.2.1.02,9.04,8.011,26.014,25.015,22.017,21]heptacosa-1(26),2,4(8),6,11,13,15,17(21),19,24-decaene-10,23-dione
CID 153316314
6,19-bis(5-octylfuran-2-yl)-7,18,27-trithia-3,9,16,22-tetrazaoctacyclo[22.2.1.03,10.04,8.011,26.014,25.015,22.017,21]heptacosa-1(26),4(8),5,9,11,13,15,17(21),19,24-decaene-2,23-dione
CID 153316184
6,19-bis(5-trimethylsilyloxypentyl)-5,20,27-trithia-3,9,16,22-tetrazaoctacyclo[22.2.1.02,9.04,8.011,26.014,25.016,23.017,21]heptacosa-1(26),2,4(8),6,11,13,17(21),18,22,24-decaene-10,15-dione
CID 153316354
[6-(aminomethyl)-4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]methanamine
CID 144597145
5-butylthiophene-3-carbaldehyde
CID 91750489
3,9-bis[(E)-2-(4-methoxyphenyl)ethenyl]-6,12-di(undecyl)indolizino[7,6-f]indolizine-5,11-dione
CID 177412804
8-[4-(3-oxooct-1-enyl)thiophen-2-yl]octanoic acid
CID 70538772
2-dodecyl-5-ethylthiophene
CID 528251
5,9-bis(5-hexylthiophen-3-yl)-4,7,10-trithiatricyclo[6.3.0.02,6]undeca-1(11),2,5,8-tetraene
CID 145051385
6,19-bis(2-methyldecoxy)-7,18-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.016,23.017,21.024,28]octacosa-1(27),2,4(8),5,11,13,17(21),19,22,24(28),25-undecaene-10,15-dione
CID 146323753
2-bromo-5-[(E)-2-(5-bromo-4-dodecylthiophen-2-yl)ethenyl]-3-dodecylthiophene;4-dodecyl-2-[(E)-2-(4-dodecylthiophen-2-yl)ethenyl]thiophene
CID 161363751

Frequently Asked Questions

What is the IUPAC name of 6,19-bis[(E)-2-(5-octylthiophen-3-yl)ethenyl]-5,18,27-trithia-3,9,16,22-tetrazaoctacyclo[22.2.1.02,9.04,8.011,26.014,25.015,22.017,21]heptacosa-1(26),2,4(8),6,11,13,15,17(21),19,24-decaene-10,23-dione?
The IUPAC name of 6,19-bis[(E)-2-(5-octylthiophen-3-yl)ethenyl]-5,18,27-trithia-3,9,16,22-tetrazaoctacyclo[22.2.1.02,9.04,8.011,26.014,25.015,22.017,21]heptacosa-1(26),2,4(8),6,11,13,15,17(21),19,24-decaene-10,23-dione (CID 153316359) is 6,19-bis[(E)-2-(5-octylthiophen-3-yl)ethenyl]-5,18,27-trithia-3,9,16,22-tetrazaoctacyclo[22.2.1.02,9.04,8.011,26.014,25.015,22.017,21]heptacosa-1(26),2,4(8),6,11,13,15,17(21),19,24-decaene-10,23-dione.
What is the SMILES notation for 6,19-bis[(E)-2-(5-octylthiophen-3-yl)ethenyl]-5,18,27-trithia-3,9,16,22-tetrazaoctacyclo[22.2.1.02,9.04,8.011,26.014,25.015,22.017,21]heptacosa-1(26),2,4(8),6,11,13,15,17(21),19,24-decaene-10,23-dione?
The canonical SMILES for 6,19-bis[(E)-2-(5-octylthiophen-3-yl)ethenyl]-5,18,27-trithia-3,9,16,22-tetrazaoctacyclo[22.2.1.02,9.04,8.011,26.014,25.015,22.017,21]heptacosa-1(26),2,4(8),6,11,13,15,17(21),19,24-decaene-10,23-dione is CCCCCCCCc1cc(/C=C/c2cc3c(nc4c5ccc6c(=O)n7c8cc(/C=C/c9csc(CCCCCCCC)c9)sc8nc7c7sc(c(=O)n34)c5c67)s2)cs1.
What is the InChIKey of 6,19-bis[(E)-2-(5-octylthiophen-3-yl)ethenyl]-5,18,27-trithia-3,9,16,22-tetrazaoctacyclo[22.2.1.02,9.04,8.011,26.014,25.015,22.017,21]heptacosa-1(26),2,4(8),6,11,13,15,17(21),19,24-decaene-10,23-dione?
The InChIKey is AHLYXRXLPOXRQQ-XPWSMXQVSA-N. The full InChI is InChI=1S/C48H46N4O2S5/c1-3-5-7-9-11-13-15-31-23-29(27-55-31)17-19-33-25-37-45(57-33)49-43-35-21-22-36-40-39(35)42(48(54)51(37)43)59-41(40)44-50-46-38(52(44)47(36)53)26-34(58-46)20-18-30-24-32(56-28-30)16-14-12-10-8-6-4-2/h17-28H,3-16H2,1-2H3/b19-17+,20-18+.
What are the key properties of 6,19-bis[(E)-2-(5-octylthiophen-3-yl)ethenyl]-5,18,27-trithia-3,9,16,22-tetrazaoctacyclo[22.2.1.02,9.04,8.011,26.014,25.015,22.017,21]heptacosa-1(26),2,4(8),6,11,13,15,17(21),19,24-decaene-10,23-dione?
6,19-bis[(E)-2-(5-octylthiophen-3-yl)ethenyl]-5,18,27-trithia-3,9,16,22-tetrazaoctacyclo[22.2.1.02,9.04,8.011,26.014,25.015,22.017,21]heptacosa-1(26),2,4(8),6,11,13,15,17(21),19,24-decaene-10,23-dione has a molecular weight of 871.26 g/mol, XLogP of 14.80, 18 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6,19-bis[(E)-2-(5-octylthiophen-3-yl)ethenyl]-5,18,27-trithia-3,9,16,22-tetrazaoctacyclo[22.2.1.02,9.04,8.011,26.014,25.015,22.017,21]heptacosa-1(26),2,4(8),6,11,13,15,17(21),19,24-decaene-10,23-dione is sourced from PubChem (CID 153316359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).