19,28-dioxa-12,35-diazaheptacyclo[35.2.2.27,10.12,6.114,18.129,33.021,26]hexatetraconta-1(39),2(46),3,5,7(45),8,10(44),14(43),15,17,21,23,25,29,31,33(42),37,40-octadecaene-13,34-dione

C42H34N2O4 — CID 70694291

IUPAC19,28-dioxa-12,35-diazaheptacyclo[35.2.2.27,10.12,6.114,18.129,33.021,26]hexatetraconta-1(39),2(46),3,5,7(45),8,10(44),14(43),15,17,21,23,25,29,31,33(42),37,40-octadecaene-13,34-dione
SMILESO=C1NCc2ccc(cc2)-c2cccc(c2)-c2ccc(cc2)CNC(=O)c2cccc(c2)OCc2ccccc2COc2cccc1c2
InChIInChI=1S/C42H34N2O4/c45-41-35-10-4-12-39(23-35)47-27-37-6-1-2-7-38(37)28-48-40-13-5-11-36(24-40)42(46)44-26-30-16-20-32(21-17-30)34-9-3-8-33(22-34)31-18-14-29(15-19-31)25-43-41/h1-24H,25-28H2,(H,43,45)(H,44,46)
InChIKeyHOKBOMWASCLEIR-UHFFFAOYSA-N
MW630.74 g/mol
LogP8.35
Rot. Bonds

About 19,28-dioxa-12,35-diazaheptacyclo[35.2.2.27,10.12,6.114,18.129,33.021,26]hexatetraconta-1(39),2(46),3,5,7(45),8,10(44),14(43),15,17,21,23,25,29,31,33(42),37,40-octadecaene-13,34-dione

19,28-dioxa-12,35-diazaheptacyclo[35.2.2.27,10.12,6.114,18.129,33.021,26]hexatetraconta-1(39),2(46),3,5,7(45),8,10(44),14(43),15,17,21,23,25,29,31,33(42),37,40-octadecaene-13,34-dione (PubChem CID 70694291) has the molecular formula C42H34N2O4 and a molecular weight of 630.74 g/mol. Its IUPAC name is 19,28-dioxa-12,35-diazaheptacyclo[35.2.2.27,10.12,6.114,18.129,33.021,26]hexatetraconta-1(39),2(46),3,5,7(45),8,10(44),14(43),15,17,21,23,25,29,31,33(42),37,40-octadecaene-13,34-dione.

Molecular Properties

Compound Name19,28-dioxa-12,35-diazaheptacyclo[35.2.2.27,10.12,6.114,18.129,33.021,26]hexatetraconta-1(39),2(46),3,5,7(45),8,10(44),14(43),15,17,21,23,25,29,31,33(42),37,40-octadecaene-13,34-dione
PubChem CID70694291
Molecular FormulaC42H34N2O4
Molecular Weight630.74 g/mol
Exact Mass630.25
IUPAC Name19,28-dioxa-12,35-diazaheptacyclo[35.2.2.27,10.12,6.114,18.129,33.021,26]hexatetraconta-1(39),2(46),3,5,7(45),8,10(44),14(43),15,17,21,23,25,29,31,33(42),37,40-octadecaene-13,34-dione
SMILESO=C1NCc2ccc(cc2)-c2cccc(c2)-c2ccc(cc2)CNC(=O)c2cccc(c2)OCc2ccccc2COc2cccc1c2
InChIInChI=1S/C42H34N2O4/c45-41-35-10-4-12-39(23-35)47-27-37-6-1-2-7-38(37)28-48-40-13-5-11-36(24-40)42(46)44-26-30-16-20-32(21-17-30)34-9-3-8-33(22-34)31-18-14-29(15-19-31)25-43-41/h1-24H,25-28H2,(H,43,45)(H,44,46)
InChIKeyHOKBOMWASCLEIR-UHFFFAOYSA-N
XLogP8.35
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.74
LogP ≤ 58.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 19,28-dioxa-12,35-diazaheptacyclo[35.2.2.27,10.12,6.114,18.129,33.021,26]hexatetraconta-1(39),2(46),3,5,7(45),8,10(44),14(43),15,17,21,23,25,29,31,33(42),37,40-octadecaene-13,34-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19,28-dioxa-12,35-diazaheptacyclo[35.2.2.27,10.12,6.114,18.129,33.021,26]hexatetraconta-1(39),2(46),3,5,7(45),8,10(44),14(43),15,17,21,23,25,29,31,33(42),37,40-octadecaene-13,34-dione?
The IUPAC name of 19,28-dioxa-12,35-diazaheptacyclo[35.2.2.27,10.12,6.114,18.129,33.021,26]hexatetraconta-1(39),2(46),3,5,7(45),8,10(44),14(43),15,17,21,23,25,29,31,33(42),37,40-octadecaene-13,34-dione (CID 70694291) is 19,28-dioxa-12,35-diazaheptacyclo[35.2.2.27,10.12,6.114,18.129,33.021,26]hexatetraconta-1(39),2(46),3,5,7(45),8,10(44),14(43),15,17,21,23,25,29,31,33(42),37,40-octadecaene-13,34-dione.
What is the SMILES notation for 19,28-dioxa-12,35-diazaheptacyclo[35.2.2.27,10.12,6.114,18.129,33.021,26]hexatetraconta-1(39),2(46),3,5,7(45),8,10(44),14(43),15,17,21,23,25,29,31,33(42),37,40-octadecaene-13,34-dione?
The canonical SMILES for 19,28-dioxa-12,35-diazaheptacyclo[35.2.2.27,10.12,6.114,18.129,33.021,26]hexatetraconta-1(39),2(46),3,5,7(45),8,10(44),14(43),15,17,21,23,25,29,31,33(42),37,40-octadecaene-13,34-dione is O=C1NCc2ccc(cc2)-c2cccc(c2)-c2ccc(cc2)CNC(=O)c2cccc(c2)OCc2ccccc2COc2cccc1c2.
What is the InChIKey of 19,28-dioxa-12,35-diazaheptacyclo[35.2.2.27,10.12,6.114,18.129,33.021,26]hexatetraconta-1(39),2(46),3,5,7(45),8,10(44),14(43),15,17,21,23,25,29,31,33(42),37,40-octadecaene-13,34-dione?
The InChIKey is HOKBOMWASCLEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34N2O4/c45-41-35-10-4-12-39(23-35)47-27-37-6-1-2-7-38(37)28-48-40-13-5-11-36(24-40)42(46)44-26-30-16-20-32(21-17-30)34-9-3-8-33(22-34)31-18-14-29(15-19-31)25-43-41/h1-24H,25-28H2,(H,43,45)(H,44,46).
What are the key properties of 19,28-dioxa-12,35-diazaheptacyclo[35.2.2.27,10.12,6.114,18.129,33.021,26]hexatetraconta-1(39),2(46),3,5,7(45),8,10(44),14(43),15,17,21,23,25,29,31,33(42),37,40-octadecaene-13,34-dione?
19,28-dioxa-12,35-diazaheptacyclo[35.2.2.27,10.12,6.114,18.129,33.021,26]hexatetraconta-1(39),2(46),3,5,7(45),8,10(44),14(43),15,17,21,23,25,29,31,33(42),37,40-octadecaene-13,34-dione has a molecular weight of 630.74 g/mol, XLogP of 8.35, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 19,28-dioxa-12,35-diazaheptacyclo[35.2.2.27,10.12,6.114,18.129,33.021,26]hexatetraconta-1(39),2(46),3,5,7(45),8,10(44),14(43),15,17,21,23,25,29,31,33(42),37,40-octadecaene-13,34-dione is sourced from PubChem (CID 70694291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).