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

C44H42N4O4S3 — CID 153316184

IUPAC6,19-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
SMILESCCCCCCCCc1ccc(-c2cc3c(nc4c5ccc6c7c(sc(c(=O)n34)c57)c(=O)n3c4cc(-c5ccc(CCCCCCCC)o5)sc4nc63)s2)o1
InChIInChI=1S/C44H42N4O4S3/c1-3-5-7-9-11-13-15-25-17-21-31(51-25)33-23-29-41(53-33)45-39-27-19-20-28-36-35(27)37(43(49)47(29)39)55-38(36)44(50)48-30-24-34(54-42(30)46-40(28)48)32-22-18-26(52-32)16-14-12-10-8-6-4-2/h17-24H,3-16H2,1-2H3
InChIKeyUKKTYOYFPBLXHT-UHFFFAOYSA-N
MW787.04 g/mol
LogP12.85
Rot. Bonds16

About 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

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 (PubChem CID 153316184) has the molecular formula C44H42N4O4S3 and a molecular weight of 787.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6,19-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
PubChem CID153316184
Molecular FormulaC44H42N4O4S3
Molecular Weight787.04 g/mol
Exact Mass786.24
IUPAC Name6,19-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
SMILESCCCCCCCCc1ccc(-c2cc3c(nc4c5ccc6c7c(sc(c(=O)n34)c57)c(=O)n3c4cc(-c5ccc(CCCCCCCC)o5)sc4nc63)s2)o1
InChIInChI=1S/C44H42N4O4S3/c1-3-5-7-9-11-13-15-25-17-21-31(51-25)33-23-29-41(53-33)45-39-27-19-20-28-36-35(27)37(43(49)47(29)39)55-38(36)44(50)48-30-24-34(54-42(30)46-40(28)48)32-22-18-26(52-32)16-14-12-10-8-6-4-2/h17-24H,3-16H2,1-2H3
InChIKeyUKKTYOYFPBLXHT-UHFFFAOYSA-N
XLogP12.85
TPSA95.02 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500787.04
LogP ≤ 512.85
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(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 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
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-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
[4,8-bis(5-hexylfuran-2-yl)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane
CID 177391534
7-(5-hexylfuran-2-yl)-21,23-dihydroporphyrin
CID 175559257
4-(5-hexylfuran-2-yl)benzene-1,2-diol
CID 24871715
2-dodecyl-5-ethylthiophene
CID 528251
8,20-dimethyl-7,19-bis(5-octylthiophen-2-yl)-8,20-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),6,11,14(22),15,17(21),18,23-undecaene
CID 58411094
5-[5-(5-formylfuran-2-yl)-4-hexylthiophen-2-yl]furan-2-carbaldehyde
CID 132550017
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
2-hexyl-5-propan-2-ylfuran
CID 11615340
bis(5-octadecylfuran-2-yl)iodanium
CID 139729189

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCc1ccc(-c2cc3c(nc4c5ccc6c7c(sc(c(=O)n34)c57)c(=O)n3c4cc(-c5ccc(CCCCCCCC)o5)sc4nc63)s2)o1.
What is the InChIKey of 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?
The InChIKey is UKKTYOYFPBLXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42N4O4S3/c1-3-5-7-9-11-13-15-25-17-21-31(51-25)33-23-29-41(53-33)45-39-27-19-20-28-36-35(27)37(43(49)47(29)39)55-38(36)44(50)48-30-24-34(54-42(30)46-40(28)48)32-22-18-26(52-32)16-14-12-10-8-6-4-2/h17-24H,3-16H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 787.04 g/mol, XLogP of 12.85, 16 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 153316184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).