2,2-dimethyl-7,10,13,30,33,36-hexaoxa-42,43-diazapentacyclo[35.2.2.23,6.117,21.122,26]pentatetraconta-1(39),3(45),4,6(44),17(43),18,20,22,24,26(42),37,40-dodecaene

C39H48N2O6 — CID 101336802

About 2,2-dimethyl-7,10,13,30,33,36-hexaoxa-42,43-diazapentacyclo[35.2.2.23,6.117,21.122,26]pentatetraconta-1(39),3(45),4,6(44),17(43),18,20,22,24,26(42),37,40-dodecaene

2,2-dimethyl-7,10,13,30,33,36-hexaoxa-42,43-diazapentacyclo[35.2.2.23,6.117,21.122,26]pentatetraconta-1(39),3(45),4,6(44),17(43),18,20,22,24,26(42),37,40-dodecaene (PubChem CID 101336802) has the molecular formula C39H48N2O6 and a molecular weight of 640.82 g/mol. Its IUPAC name is 2,2-dimethyl-7,10,13,30,33,36-hexaoxa-42,43-diazapentacyclo[35.2.2.23,6.117,21.122,26]pentatetraconta-1(39),3(45),4,6(44),17(43),18,20,22,24,26(42),37,40-dodecaene.

Molecular Properties

• Compound Name: 2,2-dimethyl-7,10,13,30,33,36-hexaoxa-42,43-diazapentacyclo[35.2.2.23,6.117,21.122,26]pentatetraconta-1(39),3(45),4,6(44),17(43),18,20,22,24,26(42),37,40-dodecaene
• PubChem CID: 101336802
• Molecular Formula: C39H48N2O6
• Molecular Weight: 640.82 g/mol
• Exact Mass: 640.35
• IUPAC Name: 2,2-dimethyl-7,10,13,30,33,36-hexaoxa-42,43-diazapentacyclo[35.2.2.23,6.117,21.122,26]pentatetraconta-1(39),3(45),4,6(44),17(43),18,20,22,24,26(42),37,40-dodecaene
• SMILES: CC1(C)c2ccc(cc2)OCCOCCOCCCc2cccc(n2)-c2cccc(n2)CCCOCCOCCOc2ccc1cc2
• InChI: InChI=1S/C39H48N2O6/c1-39(2)31-13-17-35(18-14-31)46-29-27-44-25-23-42-21-5-9-33-7-3-11-37(40-33)38-12-4-8-34(41-38)10-6-22-43-24-26-45-28-30-47-36-19-15-32(39)16-20-36/h3-4,7-8,11-20H,5-6,9-10,21-30H2,1-2H3
• InChIKey: ZABRYEZFTTZUNP-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 81.16 Ų
• H-Bond Acceptors: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.82
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-7,10,13,30,33,36-hexaoxa-42,43-diazapentacyclo[35.2.2.23,6.117,21.122,26]pentatetraconta-1(39),3(45),4,6(44),17(43),18,20,22,24,26(42),37,40-dodecaene?

The IUPAC name of 2,2-dimethyl-7,10,13,30,33,36-hexaoxa-42,43-diazapentacyclo[35.2.2.23,6.117,21.122,26]pentatetraconta-1(39),3(45),4,6(44),17(43),18,20,22,24,26(42),37,40-dodecaene (CID 101336802) is 2,2-dimethyl-7,10,13,30,33,36-hexaoxa-42,43-diazapentacyclo[35.2.2.23,6.117,21.122,26]pentatetraconta-1(39),3(45),4,6(44),17(43),18,20,22,24,26(42),37,40-dodecaene.

What is the SMILES notation for 2,2-dimethyl-7,10,13,30,33,36-hexaoxa-42,43-diazapentacyclo[35.2.2.23,6.117,21.122,26]pentatetraconta-1(39),3(45),4,6(44),17(43),18,20,22,24,26(42),37,40-dodecaene?

The canonical SMILES for 2,2-dimethyl-7,10,13,30,33,36-hexaoxa-42,43-diazapentacyclo[35.2.2.23,6.117,21.122,26]pentatetraconta-1(39),3(45),4,6(44),17(43),18,20,22,24,26(42),37,40-dodecaene is CC1(C)c2ccc(cc2)OCCOCCOCCCc2cccc(n2)-c2cccc(n2)CCCOCCOCCOc2ccc1cc2.

What is the InChIKey of 2,2-dimethyl-7,10,13,30,33,36-hexaoxa-42,43-diazapentacyclo[35.2.2.23,6.117,21.122,26]pentatetraconta-1(39),3(45),4,6(44),17(43),18,20,22,24,26(42),37,40-dodecaene?

The InChIKey is ZABRYEZFTTZUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48N2O6/c1-39(2)31-13-17-35(18-14-31)46-29-27-44-25-23-42-21-5-9-33-7-3-11-37(40-33)38-12-4-8-34(41-38)10-6-22-43-24-26-45-28-30-47-36-19-15-32(39)16-20-36/h3-4,7-8,11-20H,5-6,9-10,21-30H2,1-2H3.

What are the key properties of 2,2-dimethyl-7,10,13,30,33,36-hexaoxa-42,43-diazapentacyclo[35.2.2.23,6.117,21.122,26]pentatetraconta-1(39),3(45),4,6(44),17(43),18,20,22,24,26(42),37,40-dodecaene?

2,2-dimethyl-7,10,13,30,33,36-hexaoxa-42,43-diazapentacyclo[35.2.2.23,6.117,21.122,26]pentatetraconta-1(39),3(45),4,6(44),17(43),18,20,22,24,26(42),37,40-dodecaene has a molecular weight of 640.82 g/mol, XLogP of 6.87, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethyl-7,10,13,30,33,36-hexaoxa-42,43-diazapentacyclo[35.2.2.23,6.117,21.122,26]pentatetraconta-1(39),3(45),4,6(44),17(43),18,20,22,24,26(42),37,40-dodecaene is sourced from PubChem (CID 101336802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).