7,21,29,43-tetraethyl-3,25-dimethyl-11,14,17,33,36,39-hexaoxa-3,25-diazapentacyclo[38.4.0.05,10.018,23.027,32]tetratetraconta-1(40),5(10),6,8,18(23),19,21,27(32),28,30,41,43-dodecaene

C46H62N2O6 — CID 101240085

IUPAC7,21,29,43-tetraethyl-3,25-dimethyl-11,14,17,33,36,39-hexaoxa-3,25-diazapentacyclo[38.4.0.05,10.018,23.027,32]tetratetraconta-1(40),5(10),6,8,18(23),19,21,27(32),28,30,41,43-dodecaene
SMILESCCc1ccc2c(c1)CN(C)Cc1cc(CC)ccc1OCCOCCOc1ccc(CC)cc1CN(C)Cc1cc(CC)ccc1OCCOCCO2
InChIInChI=1S/C46H62N2O6/c1-7-35-11-15-43-39(27-35)31-47(5)32-40-28-36(8-2)12-16-44(40)52-25-21-50-22-26-54-46-18-14-38(10-4)30-42(46)34-48(6)33-41-29-37(9-3)13-17-45(41)53-24-20-49-19-23-51-43/h11-18,27-30H,7-10,19-26,31-34H2,1-6H3
InChIKeyVTWVWIJNGRYUFH-UHFFFAOYSA-N
MW739.01 g/mol
LogP8.46
Rot. Bonds4

About 7,21,29,43-tetraethyl-3,25-dimethyl-11,14,17,33,36,39-hexaoxa-3,25-diazapentacyclo[38.4.0.05,10.018,23.027,32]tetratetraconta-1(40),5(10),6,8,18(23),19,21,27(32),28,30,41,43-dodecaene

7,21,29,43-tetraethyl-3,25-dimethyl-11,14,17,33,36,39-hexaoxa-3,25-diazapentacyclo[38.4.0.05,10.018,23.027,32]tetratetraconta-1(40),5(10),6,8,18(23),19,21,27(32),28,30,41,43-dodecaene (PubChem CID 101240085) has the molecular formula C46H62N2O6 and a molecular weight of 739.01 g/mol. Its IUPAC name is 7,21,29,43-tetraethyl-3,25-dimethyl-11,14,17,33,36,39-hexaoxa-3,25-diazapentacyclo[38.4.0.05,10.018,23.027,32]tetratetraconta-1(40),5(10),6,8,18(23),19,21,27(32),28,30,41,43-dodecaene.

Molecular Properties

Compound Name7,21,29,43-tetraethyl-3,25-dimethyl-11,14,17,33,36,39-hexaoxa-3,25-diazapentacyclo[38.4.0.05,10.018,23.027,32]tetratetraconta-1(40),5(10),6,8,18(23),19,21,27(32),28,30,41,43-dodecaene
PubChem CID101240085
Molecular FormulaC46H62N2O6
Molecular Weight739.01 g/mol
Exact Mass738.46
IUPAC Name7,21,29,43-tetraethyl-3,25-dimethyl-11,14,17,33,36,39-hexaoxa-3,25-diazapentacyclo[38.4.0.05,10.018,23.027,32]tetratetraconta-1(40),5(10),6,8,18(23),19,21,27(32),28,30,41,43-dodecaene
SMILESCCc1ccc2c(c1)CN(C)Cc1cc(CC)ccc1OCCOCCOc1ccc(CC)cc1CN(C)Cc1cc(CC)ccc1OCCOCCO2
InChIInChI=1S/C46H62N2O6/c1-7-35-11-15-43-39(27-35)31-47(5)32-40-28-36(8-2)12-16-44(40)52-25-21-50-22-26-54-46-18-14-38(10-4)30-42(46)34-48(6)33-41-29-37(9-3)13-17-45(41)53-24-20-49-19-23-51-43/h11-18,27-30H,7-10,19-26,31-34H2,1-6H3
InChIKeyVTWVWIJNGRYUFH-UHFFFAOYSA-N
XLogP8.46
TPSA61.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.01
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 7,21,29,43-tetraethyl-3,25-dimethyl-11,14,17,33,36,39-hexaoxa-3,25-diazapentacyclo[38.4.0.05,10.018,23.027,32]tetratetraconta-1(40),5(10),6,8,18(23),19,21,27(32),28,30,41,43-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,21,29,43-tetraethyl-3,25-dimethyl-11,14,17,33,36,39-hexaoxa-3,25-diazapentacyclo[38.4.0.05,10.018,23.027,32]tetratetraconta-1(40),5(10),6,8,18(23),19,21,27(32),28,30,41,43-dodecaene?
The IUPAC name of 7,21,29,43-tetraethyl-3,25-dimethyl-11,14,17,33,36,39-hexaoxa-3,25-diazapentacyclo[38.4.0.05,10.018,23.027,32]tetratetraconta-1(40),5(10),6,8,18(23),19,21,27(32),28,30,41,43-dodecaene (CID 101240085) is 7,21,29,43-tetraethyl-3,25-dimethyl-11,14,17,33,36,39-hexaoxa-3,25-diazapentacyclo[38.4.0.05,10.018,23.027,32]tetratetraconta-1(40),5(10),6,8,18(23),19,21,27(32),28,30,41,43-dodecaene.
What is the SMILES notation for 7,21,29,43-tetraethyl-3,25-dimethyl-11,14,17,33,36,39-hexaoxa-3,25-diazapentacyclo[38.4.0.05,10.018,23.027,32]tetratetraconta-1(40),5(10),6,8,18(23),19,21,27(32),28,30,41,43-dodecaene?
The canonical SMILES for 7,21,29,43-tetraethyl-3,25-dimethyl-11,14,17,33,36,39-hexaoxa-3,25-diazapentacyclo[38.4.0.05,10.018,23.027,32]tetratetraconta-1(40),5(10),6,8,18(23),19,21,27(32),28,30,41,43-dodecaene is CCc1ccc2c(c1)CN(C)Cc1cc(CC)ccc1OCCOCCOc1ccc(CC)cc1CN(C)Cc1cc(CC)ccc1OCCOCCO2.
What is the InChIKey of 7,21,29,43-tetraethyl-3,25-dimethyl-11,14,17,33,36,39-hexaoxa-3,25-diazapentacyclo[38.4.0.05,10.018,23.027,32]tetratetraconta-1(40),5(10),6,8,18(23),19,21,27(32),28,30,41,43-dodecaene?
The InChIKey is VTWVWIJNGRYUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H62N2O6/c1-7-35-11-15-43-39(27-35)31-47(5)32-40-28-36(8-2)12-16-44(40)52-25-21-50-22-26-54-46-18-14-38(10-4)30-42(46)34-48(6)33-41-29-37(9-3)13-17-45(41)53-24-20-49-19-23-51-43/h11-18,27-30H,7-10,19-26,31-34H2,1-6H3.
What are the key properties of 7,21,29,43-tetraethyl-3,25-dimethyl-11,14,17,33,36,39-hexaoxa-3,25-diazapentacyclo[38.4.0.05,10.018,23.027,32]tetratetraconta-1(40),5(10),6,8,18(23),19,21,27(32),28,30,41,43-dodecaene?
7,21,29,43-tetraethyl-3,25-dimethyl-11,14,17,33,36,39-hexaoxa-3,25-diazapentacyclo[38.4.0.05,10.018,23.027,32]tetratetraconta-1(40),5(10),6,8,18(23),19,21,27(32),28,30,41,43-dodecaene has a molecular weight of 739.01 g/mol, XLogP of 8.46, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7,21,29,43-tetraethyl-3,25-dimethyl-11,14,17,33,36,39-hexaoxa-3,25-diazapentacyclo[38.4.0.05,10.018,23.027,32]tetratetraconta-1(40),5(10),6,8,18(23),19,21,27(32),28,30,41,43-dodecaene is sourced from PubChem (CID 101240085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).