4,19-dioxa-7,16,27,36-tetrathia-3,20-diazaheptacyclo[36.2.2.222,25.12,5.118,21.09,14.029,34]hexatetraconta-1(41),2,5(46),9,11,13,18(45),20,22(44),23,25(43),29,31,33,38(42),39-hexadecaene

C38H34N2O2S4 — CID 10532559

IUPAC4,19-dioxa-7,16,27,36-tetrathia-3,20-diazaheptacyclo[36.2.2.222,25.12,5.118,21.09,14.029,34]hexatetraconta-1(41),2,5(46),9,11,13,18(45),20,22(44),23,25(43),29,31,33,38(42),39-hexadecaene
SMILESc1ccc2c(c1)CSCc1ccc(cc1)-c1cc(on1)CSCc1ccccc1CSCc1cc(no1)-c1ccc(cc1)CSC2
InChIInChI=1S/C38H34N2O2S4/c1-2-6-32-22-44-20-28-11-15-30(16-12-28)38-18-36(42-40-38)26-46-24-34-8-4-3-7-33(34)23-45-25-35-17-37(39-41-35)29-13-9-27(10-14-29)19-43-21-31(32)5-1/h1-18H,19-26H2
InChIKeyDRPNZGOJERIZDI-UHFFFAOYSA-N
MW678.97 g/mol
LogP11.04
Rot. Bonds

About 4,19-dioxa-7,16,27,36-tetrathia-3,20-diazaheptacyclo[36.2.2.222,25.12,5.118,21.09,14.029,34]hexatetraconta-1(41),2,5(46),9,11,13,18(45),20,22(44),23,25(43),29,31,33,38(42),39-hexadecaene

4,19-dioxa-7,16,27,36-tetrathia-3,20-diazaheptacyclo[36.2.2.222,25.12,5.118,21.09,14.029,34]hexatetraconta-1(41),2,5(46),9,11,13,18(45),20,22(44),23,25(43),29,31,33,38(42),39-hexadecaene (PubChem CID 10532559) has the molecular formula C38H34N2O2S4 and a molecular weight of 678.97 g/mol. Its IUPAC name is 4,19-dioxa-7,16,27,36-tetrathia-3,20-diazaheptacyclo[36.2.2.222,25.12,5.118,21.09,14.029,34]hexatetraconta-1(41),2,5(46),9,11,13,18(45),20,22(44),23,25(43),29,31,33,38(42),39-hexadecaene.

Molecular Properties

Compound Name4,19-dioxa-7,16,27,36-tetrathia-3,20-diazaheptacyclo[36.2.2.222,25.12,5.118,21.09,14.029,34]hexatetraconta-1(41),2,5(46),9,11,13,18(45),20,22(44),23,25(43),29,31,33,38(42),39-hexadecaene
PubChem CID10532559
Molecular FormulaC38H34N2O2S4
Molecular Weight678.97 g/mol
Exact Mass678.15
IUPAC Name4,19-dioxa-7,16,27,36-tetrathia-3,20-diazaheptacyclo[36.2.2.222,25.12,5.118,21.09,14.029,34]hexatetraconta-1(41),2,5(46),9,11,13,18(45),20,22(44),23,25(43),29,31,33,38(42),39-hexadecaene
SMILESc1ccc2c(c1)CSCc1ccc(cc1)-c1cc(on1)CSCc1ccccc1CSCc1cc(no1)-c1ccc(cc1)CSC2
InChIInChI=1S/C38H34N2O2S4/c1-2-6-32-22-44-20-28-11-15-30(16-12-28)38-18-36(42-40-38)26-46-24-34-8-4-3-7-33(34)23-45-25-35-17-37(39-41-35)29-13-9-27(10-14-29)19-43-21-31(32)5-1/h1-18H,19-26H2
InChIKeyDRPNZGOJERIZDI-UHFFFAOYSA-N
XLogP11.04
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.97
LogP ≤ 511.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4,19-dioxa-7,16,27,36-tetrathia-3,20-diazaheptacyclo[36.2.2.222,25.12,5.118,21.09,14.029,34]hexatetraconta-1(41),2,5(46),9,11,13,18(45),20,22(44),23,25(43),29,31,33,38(42),39-hexadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,19-dioxa-7,16,27,36-tetrathia-3,20-diazaheptacyclo[36.2.2.222,25.12,5.118,21.09,14.029,34]hexatetraconta-1(41),2,5(46),9,11,13,18(45),20,22(44),23,25(43),29,31,33,38(42),39-hexadecaene?
The IUPAC name of 4,19-dioxa-7,16,27,36-tetrathia-3,20-diazaheptacyclo[36.2.2.222,25.12,5.118,21.09,14.029,34]hexatetraconta-1(41),2,5(46),9,11,13,18(45),20,22(44),23,25(43),29,31,33,38(42),39-hexadecaene (CID 10532559) is 4,19-dioxa-7,16,27,36-tetrathia-3,20-diazaheptacyclo[36.2.2.222,25.12,5.118,21.09,14.029,34]hexatetraconta-1(41),2,5(46),9,11,13,18(45),20,22(44),23,25(43),29,31,33,38(42),39-hexadecaene.
What is the SMILES notation for 4,19-dioxa-7,16,27,36-tetrathia-3,20-diazaheptacyclo[36.2.2.222,25.12,5.118,21.09,14.029,34]hexatetraconta-1(41),2,5(46),9,11,13,18(45),20,22(44),23,25(43),29,31,33,38(42),39-hexadecaene?
The canonical SMILES for 4,19-dioxa-7,16,27,36-tetrathia-3,20-diazaheptacyclo[36.2.2.222,25.12,5.118,21.09,14.029,34]hexatetraconta-1(41),2,5(46),9,11,13,18(45),20,22(44),23,25(43),29,31,33,38(42),39-hexadecaene is c1ccc2c(c1)CSCc1ccc(cc1)-c1cc(on1)CSCc1ccccc1CSCc1cc(no1)-c1ccc(cc1)CSC2.
What is the InChIKey of 4,19-dioxa-7,16,27,36-tetrathia-3,20-diazaheptacyclo[36.2.2.222,25.12,5.118,21.09,14.029,34]hexatetraconta-1(41),2,5(46),9,11,13,18(45),20,22(44),23,25(43),29,31,33,38(42),39-hexadecaene?
The InChIKey is DRPNZGOJERIZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34N2O2S4/c1-2-6-32-22-44-20-28-11-15-30(16-12-28)38-18-36(42-40-38)26-46-24-34-8-4-3-7-33(34)23-45-25-35-17-37(39-41-35)29-13-9-27(10-14-29)19-43-21-31(32)5-1/h1-18H,19-26H2.
What are the key properties of 4,19-dioxa-7,16,27,36-tetrathia-3,20-diazaheptacyclo[36.2.2.222,25.12,5.118,21.09,14.029,34]hexatetraconta-1(41),2,5(46),9,11,13,18(45),20,22(44),23,25(43),29,31,33,38(42),39-hexadecaene?
4,19-dioxa-7,16,27,36-tetrathia-3,20-diazaheptacyclo[36.2.2.222,25.12,5.118,21.09,14.029,34]hexatetraconta-1(41),2,5(46),9,11,13,18(45),20,22(44),23,25(43),29,31,33,38(42),39-hexadecaene has a molecular weight of 678.97 g/mol, XLogP of 11.04, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,19-dioxa-7,16,27,36-tetrathia-3,20-diazaheptacyclo[36.2.2.222,25.12,5.118,21.09,14.029,34]hexatetraconta-1(41),2,5(46),9,11,13,18(45),20,22(44),23,25(43),29,31,33,38(42),39-hexadecaene is sourced from PubChem (CID 10532559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).