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

C50H48N2O2S5 — CID 161455870

IUPAC6,19-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
SMILESCCCCCCCCc1cc(/C=C/c2cc3c(cc4c5sc6c7c(ccc(c(=O)n34)c57)c(=O)n3c4cc(/C=C/c5csc(CCCCCCCC)c5)sc4cc63)s2)cs1
InChIInChI=1S/C50H48N2O2S5/c1-3-5-7-9-11-13-15-33-23-31(29-55-33)17-19-35-25-39-43(57-35)27-41-47-45-37(49(53)51(39)41)21-22-38-46(45)48(59-47)42-28-44-40(52(42)50(38)54)26-36(58-44)20-18-32-24-34(56-30-32)16-14-12-10-8-6-4-2/h17-30H,3-16H2,1-2H3/b19-17+,20-18+
InChIKeyREFQSEHYQIKUKB-XPWSMXQVSA-N
MW869.28 g/mol
LogP16.01
Rot. Bonds18

About 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

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 (PubChem CID 161455870) has the molecular formula C50H48N2O2S5 and a molecular weight of 869.28 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6,19-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
PubChem CID161455870
Molecular FormulaC50H48N2O2S5
Molecular Weight869.28 g/mol
Exact Mass868.23
IUPAC Name6,19-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
SMILESCCCCCCCCc1cc(/C=C/c2cc3c(cc4c5sc6c7c(ccc(c(=O)n34)c57)c(=O)n3c4cc(/C=C/c5csc(CCCCCCCC)c5)sc4cc63)s2)cs1
InChIInChI=1S/C50H48N2O2S5/c1-3-5-7-9-11-13-15-33-23-31(29-55-33)17-19-35-25-39-43(57-35)27-41-47-45-37(49(53)51(39)41)21-22-38-46(45)48(59-47)42-28-44-40(52(42)50(38)54)26-36(58-44)20-18-32-24-34(56-30-32)16-14-12-10-8-6-4-2/h17-30H,3-16H2,1-2H3/b19-17+,20-18+
InChIKeyREFQSEHYQIKUKB-XPWSMXQVSA-N
XLogP16.01
TPSA42.96 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.28
LogP ≤ 516.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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]-5,20,27-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 with MolForge

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Related Compounds

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
N-octyl-3-[19-[3-(octylamino)-3-oxopropyl]-10,15-dioxo-5,20-dithia-9,16-diazaoctacyclo[12.12.2.02,9.04,8.011,27.016,23.017,21.024,28]octacosa-1(27),2,4(8),6,11,13,17(21),18,22,24(28),25-undecaen-6-yl]propanamide
CID 158383159
N-octyl-3-[19-[3-(octylamino)-3-oxopropyl]-10,23-dioxo-5,18-dithia-9,22-diazaoctacyclo[12.12.2.02,9.04,8.011,27.015,22.017,21.024,28]octacosa-1(27),2,4(8),6,11,13,15,17(21),19,24(28),25-undecaen-6-yl]propanamide
CID 157144445
5-butylthiophene-3-carbaldehyde
CID 91750489
5,20-dibromo-12,13-dioctyl-7,18,27-trithia-3,22-diazaoctacyclo[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;7,18-dibromo-12,13-dioctyl-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;7,20-dibromo-12,13-dioctyl-5,18,27-trithia-9,22-diazaoctacyclo[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 161083418
6,19-bis(2-ethylsulfonylethyl)-5,18-dithia-9,22-diazaoctacyclo[12.12.2.02,9.04,8.011,27.015,22.017,21.024,28]octacosa-1(27),2,4(8),6,11,13,15,17(21),19,24(28),25-undecaene-10,23-dione
CID 147137187
8-[4-(3-oxooct-1-enyl)thiophen-2-yl]octanoic acid
CID 70538772
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
2-[(E)-2-(4-hexylphenyl)ethenyl]-5-[2-[(E)-2-(4-hexylphenyl)ethenyl]thieno[3,2-b]thiophen-5-yl]thieno[3,2-b]thiophene
CID 102441712
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
2,5-diheptylthiophene
CID 607114
(E)-3-(5-heptylthiophen-2-yl)prop-2-enoic acid
CID 15919237

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCc1cc(/C=C/c2cc3c(cc4c5sc6c7c(ccc(c(=O)n34)c57)c(=O)n3c4cc(/C=C/c5csc(CCCCCCCC)c5)sc4cc63)s2)cs1.
What is the InChIKey of 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?
The InChIKey is REFQSEHYQIKUKB-XPWSMXQVSA-N. The full InChI is InChI=1S/C50H48N2O2S5/c1-3-5-7-9-11-13-15-33-23-31(29-55-33)17-19-35-25-39-43(57-35)27-41-47-45-37(49(53)51(39)41)21-22-38-46(45)48(59-47)42-28-44-40(52(42)50(38)54)26-36(58-44)20-18-32-24-34(56-30-32)16-14-12-10-8-6-4-2/h17-30H,3-16H2,1-2H3/b19-17+,20-18+.
What are the key properties of 6,19-bis[(E)-2-(5-octylthiophen-3-yl)ethenyl]-5,20,27-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?
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 has a molecular weight of 869.28 g/mol, XLogP of 16.01, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161455870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).