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

C36H42N4O4S3Si2 — CID 153316354

IUPAC6,19-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
SMILESC[Si](C)(C)OCCCCCc1cc2c(nc3c4sc5c6c(ccc(c(=O)n23)c46)c(=O)n2c3cc(CCCCCO[Si](C)(C)C)sc3nc52)s1
InChIInChI=1S/C36H42N4O4S3Si2/c1-48(2,3)43-17-11-7-9-13-21-19-25-33(45-21)37-31-29-27-23(35(41)39(25)31)15-16-24-28(27)30(47-29)32-38-34-26(40(32)36(24)42)20-22(46-34)14-10-8-12-18-44-49(4,5)6/h15-16,19-20H,7-14,17-18H2,1-6H3
InChIKeyVIZWCAUCKUTOSL-UHFFFAOYSA-N
MW747.13 g/mol
LogP9.66
Rot. Bonds14

About 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

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 (PubChem CID 153316354) has the molecular formula C36H42N4O4S3Si2 and a molecular weight of 747.13 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6,19-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
PubChem CID153316354
Molecular FormulaC36H42N4O4S3Si2
Molecular Weight747.13 g/mol
Exact Mass746.19
IUPAC Name6,19-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
SMILESC[Si](C)(C)OCCCCCc1cc2c(nc3c4sc5c6c(ccc(c(=O)n23)c46)c(=O)n2c3cc(CCCCCO[Si](C)(C)C)sc3nc52)s1
InChIInChI=1S/C36H42N4O4S3Si2/c1-48(2,3)43-17-11-7-9-13-21-19-25-33(45-21)37-31-29-27-23(35(41)39(25)31)15-16-24-28(27)30(47-29)32-38-34-26(40(32)36(24)42)20-22(46-34)14-10-8-12-18-44-49(4,5)6/h15-16,19-20H,7-14,17-18H2,1-6H3
InChIKeyVIZWCAUCKUTOSL-UHFFFAOYSA-N
XLogP9.66
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500747.13
LogP ≤ 59.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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[(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-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[(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-octoxy-6-octylthieno[2,3-d][1,3]oxazin-4-one
CID 10172881
2-hexoxy-6-octylthieno[2,3-d][1,3]oxazin-4-one
CID 21030703
6-hexyl-2-octoxythieno[2,3-d][1,3]oxazin-4-one
CID 10215668
6,7,20,21-tetramethyl-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,16,18(23),19,21,26(30),27-tridecaene-11,25-dione
CID 146510594
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
17-(7-aminoheptyl)-6-nitro-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one
CID 159689502
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
5,20-dibromo-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;methane;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 159285441

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[Si](C)(C)OCCCCCc1cc2c(nc3c4sc5c6c(ccc(c(=O)n23)c46)c(=O)n2c3cc(CCCCCO[Si](C)(C)C)sc3nc52)s1.
What is the InChIKey of 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?
The InChIKey is VIZWCAUCKUTOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N4O4S3Si2/c1-48(2,3)43-17-11-7-9-13-21-19-25-33(45-21)37-31-29-27-23(35(41)39(25)31)15-16-24-28(27)30(47-29)32-38-34-26(40(32)36(24)42)20-22(46-34)14-10-8-12-18-44-49(4,5)6/h15-16,19-20H,7-14,17-18H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 747.13 g/mol, XLogP of 9.66, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 153316354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).