6,13,19,26-tetraoxa-40,43-diazaheptacyclo[29.8.4.22,5.227,30.114,18.034,42.037,41]octatetraconta-1(40),2(48),3,5(47),14(46),15,17,27(45),28,30(44),31(43),32,34(42),35,37(41),38-hexadecaene

C42H42N2O4 — CID 11988470

IUPAC6,13,19,26-tetraoxa-40,43-diazaheptacyclo[29.8.4.22,5.227,30.114,18.034,42.037,41]octatetraconta-1(40),2(48),3,5(47),14(46),15,17,27(45),28,30(44),31(43),32,34(42),35,37(41),38-hexadecaene
SMILESc1cc2cc(c1)OCCCCCCOc1ccc(cc1)-c1ccc3ccc4ccc(nc4c3n1)-c1ccc(cc1)OCCCCCCO2
InChIInChI=1S/C42H42N2O4/c1-3-7-28-47-37-10-9-11-38(30-37)48-29-8-4-2-6-27-46-36-22-16-32(17-23-36)40-25-19-34-13-12-33-18-24-39(43-41(33)42(34)44-40)31-14-20-35(21-15-31)45-26-5-1/h9-25,30H,1-8,26-29H2
InChIKeyMTZFPHOJCAJBLA-UHFFFAOYSA-N
MW638.81 g/mol
LogP10.47
Rot. Bonds

About 6,13,19,26-tetraoxa-40,43-diazaheptacyclo[29.8.4.22,5.227,30.114,18.034,42.037,41]octatetraconta-1(40),2(48),3,5(47),14(46),15,17,27(45),28,30(44),31(43),32,34(42),35,37(41),38-hexadecaene

6,13,19,26-tetraoxa-40,43-diazaheptacyclo[29.8.4.22,5.227,30.114,18.034,42.037,41]octatetraconta-1(40),2(48),3,5(47),14(46),15,17,27(45),28,30(44),31(43),32,34(42),35,37(41),38-hexadecaene (PubChem CID 11988470) has the molecular formula C42H42N2O4 and a molecular weight of 638.81 g/mol. Its IUPAC name is 6,13,19,26-tetraoxa-40,43-diazaheptacyclo[29.8.4.22,5.227,30.114,18.034,42.037,41]octatetraconta-1(40),2(48),3,5(47),14(46),15,17,27(45),28,30(44),31(43),32,34(42),35,37(41),38-hexadecaene.

Molecular Properties

Compound Name6,13,19,26-tetraoxa-40,43-diazaheptacyclo[29.8.4.22,5.227,30.114,18.034,42.037,41]octatetraconta-1(40),2(48),3,5(47),14(46),15,17,27(45),28,30(44),31(43),32,34(42),35,37(41),38-hexadecaene
PubChem CID11988470
Molecular FormulaC42H42N2O4
Molecular Weight638.81 g/mol
Exact Mass638.31
IUPAC Name6,13,19,26-tetraoxa-40,43-diazaheptacyclo[29.8.4.22,5.227,30.114,18.034,42.037,41]octatetraconta-1(40),2(48),3,5(47),14(46),15,17,27(45),28,30(44),31(43),32,34(42),35,37(41),38-hexadecaene
SMILESc1cc2cc(c1)OCCCCCCOc1ccc(cc1)-c1ccc3ccc4ccc(nc4c3n1)-c1ccc(cc1)OCCCCCCO2
InChIInChI=1S/C42H42N2O4/c1-3-7-28-47-37-10-9-11-38(30-37)48-29-8-4-2-6-27-46-36-22-16-32(17-23-36)40-25-19-34-13-12-33-18-24-39(43-41(33)42(34)44-40)31-14-20-35(21-15-31)45-26-5-1/h9-25,30H,1-8,26-29H2
InChIKeyMTZFPHOJCAJBLA-UHFFFAOYSA-N
XLogP10.47
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.81
LogP ≤ 510.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6,13,19,26-tetraoxa-40,43-diazaheptacyclo[29.8.4.22,5.227,30.114,18.034,42.037,41]octatetraconta-1(40),2(48),3,5(47),14(46),15,17,27(45),28,30(44),31(43),32,34(42),35,37(41),38-hexadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,13,19,26-tetraoxa-40,43-diazaheptacyclo[29.8.4.22,5.227,30.114,18.034,42.037,41]octatetraconta-1(40),2(48),3,5(47),14(46),15,17,27(45),28,30(44),31(43),32,34(42),35,37(41),38-hexadecaene?
The IUPAC name of 6,13,19,26-tetraoxa-40,43-diazaheptacyclo[29.8.4.22,5.227,30.114,18.034,42.037,41]octatetraconta-1(40),2(48),3,5(47),14(46),15,17,27(45),28,30(44),31(43),32,34(42),35,37(41),38-hexadecaene (CID 11988470) is 6,13,19,26-tetraoxa-40,43-diazaheptacyclo[29.8.4.22,5.227,30.114,18.034,42.037,41]octatetraconta-1(40),2(48),3,5(47),14(46),15,17,27(45),28,30(44),31(43),32,34(42),35,37(41),38-hexadecaene.
What is the SMILES notation for 6,13,19,26-tetraoxa-40,43-diazaheptacyclo[29.8.4.22,5.227,30.114,18.034,42.037,41]octatetraconta-1(40),2(48),3,5(47),14(46),15,17,27(45),28,30(44),31(43),32,34(42),35,37(41),38-hexadecaene?
The canonical SMILES for 6,13,19,26-tetraoxa-40,43-diazaheptacyclo[29.8.4.22,5.227,30.114,18.034,42.037,41]octatetraconta-1(40),2(48),3,5(47),14(46),15,17,27(45),28,30(44),31(43),32,34(42),35,37(41),38-hexadecaene is c1cc2cc(c1)OCCCCCCOc1ccc(cc1)-c1ccc3ccc4ccc(nc4c3n1)-c1ccc(cc1)OCCCCCCO2.
What is the InChIKey of 6,13,19,26-tetraoxa-40,43-diazaheptacyclo[29.8.4.22,5.227,30.114,18.034,42.037,41]octatetraconta-1(40),2(48),3,5(47),14(46),15,17,27(45),28,30(44),31(43),32,34(42),35,37(41),38-hexadecaene?
The InChIKey is MTZFPHOJCAJBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42N2O4/c1-3-7-28-47-37-10-9-11-38(30-37)48-29-8-4-2-6-27-46-36-22-16-32(17-23-36)40-25-19-34-13-12-33-18-24-39(43-41(33)42(34)44-40)31-14-20-35(21-15-31)45-26-5-1/h9-25,30H,1-8,26-29H2.
What are the key properties of 6,13,19,26-tetraoxa-40,43-diazaheptacyclo[29.8.4.22,5.227,30.114,18.034,42.037,41]octatetraconta-1(40),2(48),3,5(47),14(46),15,17,27(45),28,30(44),31(43),32,34(42),35,37(41),38-hexadecaene?
6,13,19,26-tetraoxa-40,43-diazaheptacyclo[29.8.4.22,5.227,30.114,18.034,42.037,41]octatetraconta-1(40),2(48),3,5(47),14(46),15,17,27(45),28,30(44),31(43),32,34(42),35,37(41),38-hexadecaene has a molecular weight of 638.81 g/mol, XLogP of 10.47, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,13,19,26-tetraoxa-40,43-diazaheptacyclo[29.8.4.22,5.227,30.114,18.034,42.037,41]octatetraconta-1(40),2(48),3,5(47),14(46),15,17,27(45),28,30(44),31(43),32,34(42),35,37(41),38-hexadecaene is sourced from PubChem (CID 11988470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).