5,21-dimethyl-16,32-dioxa-13,29-dithia-5,21-diazanonacyclo[17.13.0.03,17.04,15.06,14.07,12.020,31.022,30.023,28]dotriaconta-1(19),2,4(15),6(14),7,9,11,17,20(31),22(30),23,25,27-tridecaene

C28H16N2O2S2 — CID 163555895

IUPAC5,21-dimethyl-16,32-dioxa-13,29-dithia-5,21-diazanonacyclo[17.13.0.03,17.04,15.06,14.07,12.020,31.022,30.023,28]dotriaconta-1(19),2,4(15),6(14),7,9,11,17,20(31),22(30),23,25,27-tridecaene
SMILESCn1c2c3cc4oc5c6sc7ccccc7c6n(C)c5c4cc3oc2c2sc3ccccc3c21
InChIInChI=1S/C28H16N2O2S2/c1-29-21-15-11-18-16(12-17(15)31-25(21)27-23(29)13-7-3-5-9-19(13)33-27)22-26(32-18)28-24(30(22)2)14-8-4-6-10-20(14)34-28/h3-12H,1-2H3
InChIKeyFNABGSZIJUIEFK-UHFFFAOYSA-N
MW476.58 g/mol
LogP8.90
Rot. Bonds

About 5,21-dimethyl-16,32-dioxa-13,29-dithia-5,21-diazanonacyclo[17.13.0.03,17.04,15.06,14.07,12.020,31.022,30.023,28]dotriaconta-1(19),2,4(15),6(14),7,9,11,17,20(31),22(30),23,25,27-tridecaene

5,21-dimethyl-16,32-dioxa-13,29-dithia-5,21-diazanonacyclo[17.13.0.03,17.04,15.06,14.07,12.020,31.022,30.023,28]dotriaconta-1(19),2,4(15),6(14),7,9,11,17,20(31),22(30),23,25,27-tridecaene (PubChem CID 163555895) has the molecular formula C28H16N2O2S2 and a molecular weight of 476.58 g/mol. Its IUPAC name is 5,21-dimethyl-16,32-dioxa-13,29-dithia-5,21-diazanonacyclo[17.13.0.03,17.04,15.06,14.07,12.020,31.022,30.023,28]dotriaconta-1(19),2,4(15),6(14),7,9,11,17,20(31),22(30),23,25,27-tridecaene.

Molecular Properties

Compound Name5,21-dimethyl-16,32-dioxa-13,29-dithia-5,21-diazanonacyclo[17.13.0.03,17.04,15.06,14.07,12.020,31.022,30.023,28]dotriaconta-1(19),2,4(15),6(14),7,9,11,17,20(31),22(30),23,25,27-tridecaene
PubChem CID163555895
Molecular FormulaC28H16N2O2S2
Molecular Weight476.58 g/mol
Exact Mass476.07
IUPAC Name5,21-dimethyl-16,32-dioxa-13,29-dithia-5,21-diazanonacyclo[17.13.0.03,17.04,15.06,14.07,12.020,31.022,30.023,28]dotriaconta-1(19),2,4(15),6(14),7,9,11,17,20(31),22(30),23,25,27-tridecaene
SMILESCn1c2c3cc4oc5c6sc7ccccc7c6n(C)c5c4cc3oc2c2sc3ccccc3c21
InChIInChI=1S/C28H16N2O2S2/c1-29-21-15-11-18-16(12-17(15)31-25(21)27-23(29)13-7-3-5-9-19(13)33-27)22-26(32-18)28-24(30(22)2)14-8-4-6-10-20(14)34-28/h3-12H,1-2H3
InChIKeyFNABGSZIJUIEFK-UHFFFAOYSA-N
XLogP8.90
TPSA36.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.58
LogP ≤ 58.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5,21-dimethyl-16,32-dioxa-13,29-dithia-5,21-diazanonacyclo[17.13.0.03,17.04,15.06,14.07,12.020,31.022,30.023,28]dotriaconta-1(19),2,4(15),6(14),7,9,11,17,20(31),22(30),23,25,27-tridecaene with MolForge

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Related Compounds

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CID 134472332
10-methyl-2-(10-methyl-[1]benzothiolo[3,2-b]indol-2-yl)-[1]benzothiolo[3,2-b]indole
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1-methyl-4-oxo-[1]benzothiolo[3,2-b]pyridine-2-carboxylic acid
CID 10825168
2,7-di(dibenzothiophen-3-yl)-[1]benzothiolo[3,2-b][1]benzofuran
CID 147991846
6-[(E)-2-(3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20,23-undecaen-6-yl)ethenyl]-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20,23-undecaene
CID 135242901
13-oxa-21-thia-1-azaoctacyclo[13.13.1.02,14.03,12.05,10.019,29.020,28.022,27]nonacosa-2(14),3(12),4,6,8,10,15(29),16,18,20(28),22,24,26-tridecaene-8,18-diol
CID 165073180
9,21-dioxa-18-thiaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 45139849
12,24-dimethyl-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene
CID 144723714
2-tert-butyl-1-methyl-[1]benzothiolo[3,2-b]pyrrole
CID 162696122
3-tert-butyl-12-methyl-[1]benzothiolo[2,3-a]carbazole
CID 169027748
12-bromo-3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaene
CID 167303441
6-(2-phenylethynyl)-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20,23-undecaene
CID 135242864

Frequently Asked Questions

What is the IUPAC name of 5,21-dimethyl-16,32-dioxa-13,29-dithia-5,21-diazanonacyclo[17.13.0.03,17.04,15.06,14.07,12.020,31.022,30.023,28]dotriaconta-1(19),2,4(15),6(14),7,9,11,17,20(31),22(30),23,25,27-tridecaene?
The IUPAC name of 5,21-dimethyl-16,32-dioxa-13,29-dithia-5,21-diazanonacyclo[17.13.0.03,17.04,15.06,14.07,12.020,31.022,30.023,28]dotriaconta-1(19),2,4(15),6(14),7,9,11,17,20(31),22(30),23,25,27-tridecaene (CID 163555895) is 5,21-dimethyl-16,32-dioxa-13,29-dithia-5,21-diazanonacyclo[17.13.0.03,17.04,15.06,14.07,12.020,31.022,30.023,28]dotriaconta-1(19),2,4(15),6(14),7,9,11,17,20(31),22(30),23,25,27-tridecaene.
What is the SMILES notation for 5,21-dimethyl-16,32-dioxa-13,29-dithia-5,21-diazanonacyclo[17.13.0.03,17.04,15.06,14.07,12.020,31.022,30.023,28]dotriaconta-1(19),2,4(15),6(14),7,9,11,17,20(31),22(30),23,25,27-tridecaene?
The canonical SMILES for 5,21-dimethyl-16,32-dioxa-13,29-dithia-5,21-diazanonacyclo[17.13.0.03,17.04,15.06,14.07,12.020,31.022,30.023,28]dotriaconta-1(19),2,4(15),6(14),7,9,11,17,20(31),22(30),23,25,27-tridecaene is Cn1c2c3cc4oc5c6sc7ccccc7c6n(C)c5c4cc3oc2c2sc3ccccc3c21.
What is the InChIKey of 5,21-dimethyl-16,32-dioxa-13,29-dithia-5,21-diazanonacyclo[17.13.0.03,17.04,15.06,14.07,12.020,31.022,30.023,28]dotriaconta-1(19),2,4(15),6(14),7,9,11,17,20(31),22(30),23,25,27-tridecaene?
The InChIKey is FNABGSZIJUIEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16N2O2S2/c1-29-21-15-11-18-16(12-17(15)31-25(21)27-23(29)13-7-3-5-9-19(13)33-27)22-26(32-18)28-24(30(22)2)14-8-4-6-10-20(14)34-28/h3-12H,1-2H3.
What are the key properties of 5,21-dimethyl-16,32-dioxa-13,29-dithia-5,21-diazanonacyclo[17.13.0.03,17.04,15.06,14.07,12.020,31.022,30.023,28]dotriaconta-1(19),2,4(15),6(14),7,9,11,17,20(31),22(30),23,25,27-tridecaene?
5,21-dimethyl-16,32-dioxa-13,29-dithia-5,21-diazanonacyclo[17.13.0.03,17.04,15.06,14.07,12.020,31.022,30.023,28]dotriaconta-1(19),2,4(15),6(14),7,9,11,17,20(31),22(30),23,25,27-tridecaene has a molecular weight of 476.58 g/mol, XLogP of 8.90, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,21-dimethyl-16,32-dioxa-13,29-dithia-5,21-diazanonacyclo[17.13.0.03,17.04,15.06,14.07,12.020,31.022,30.023,28]dotriaconta-1(19),2,4(15),6(14),7,9,11,17,20(31),22(30),23,25,27-tridecaene is sourced from PubChem (CID 163555895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).