11,35-dioxa-1,2,26-triazatridecacyclo[23.19.1.12,9.126,33.03,8.010,18.012,17.021,45.027,32.034,42.036,41.020,47.044,46]heptatetracontane

C42H63N3O2 — CID 174068474

IUPAC11,35-dioxa-1,2,26-triazatridecacyclo[23.19.1.12,9.126,33.03,8.010,18.012,17.021,45.027,32.034,42.036,41.020,47.044,46]heptatetracontane
SMILESC1CCC2C(C1)OC1C2CC2C3C1C1CCCCC1N3C1CCCC3C4CC5C6CCCCC6OC5C5C6CCCCC6N(C45)N2C31
InChIInChI=1S/C42H63N3O2/c1-5-15-30-25(12-1)37-40-33(21-29-23-11-4-8-19-35(23)47-42(29)37)45-38-24(14-9-17-32(38)43(30)40)27-20-28-22-10-3-7-18-34(22)46-41(28)36-26-13-2-6-16-31(26)44(45)39(27)36/h22-42H,1-21H2
InChIKeyNWMSQMFTWNUSCO-UHFFFAOYSA-N
MW641.98 g/mol
LogP7.43
Rot. Bonds

About 11,35-dioxa-1,2,26-triazatridecacyclo[23.19.1.12,9.126,33.03,8.010,18.012,17.021,45.027,32.034,42.036,41.020,47.044,46]heptatetracontane

11,35-dioxa-1,2,26-triazatridecacyclo[23.19.1.12,9.126,33.03,8.010,18.012,17.021,45.027,32.034,42.036,41.020,47.044,46]heptatetracontane (PubChem CID 174068474) has the molecular formula C42H63N3O2 and a molecular weight of 641.98 g/mol. Its IUPAC name is 11,35-dioxa-1,2,26-triazatridecacyclo[23.19.1.12,9.126,33.03,8.010,18.012,17.021,45.027,32.034,42.036,41.020,47.044,46]heptatetracontane.

Molecular Properties

Compound Name11,35-dioxa-1,2,26-triazatridecacyclo[23.19.1.12,9.126,33.03,8.010,18.012,17.021,45.027,32.034,42.036,41.020,47.044,46]heptatetracontane
PubChem CID174068474
Molecular FormulaC42H63N3O2
Molecular Weight641.98 g/mol
Exact Mass641.49
IUPAC Name11,35-dioxa-1,2,26-triazatridecacyclo[23.19.1.12,9.126,33.03,8.010,18.012,17.021,45.027,32.034,42.036,41.020,47.044,46]heptatetracontane
SMILESC1CCC2C(C1)OC1C2CC2C3C1C1CCCCC1N3C1CCCC3C4CC5C6CCCCC6OC5C5C6CCCCC6N(C45)N2C31
InChIInChI=1S/C42H63N3O2/c1-5-15-30-25(12-1)37-40-33(21-29-23-11-4-8-19-35(23)47-42(29)37)45-38-24(14-9-17-32(38)43(30)40)27-20-28-22-10-3-7-18-34(22)46-41(28)36-26-13-2-6-16-31(26)44(45)39(27)36/h22-42H,1-21H2
InChIKeyNWMSQMFTWNUSCO-UHFFFAOYSA-N
XLogP7.43
TPSA28.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.98
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 11,35-dioxa-1,2,26-triazatridecacyclo[23.19.1.12,9.126,33.03,8.010,18.012,17.021,45.027,32.034,42.036,41.020,47.044,46]heptatetracontane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11,35-dioxa-1,2,26-triazatridecacyclo[23.19.1.12,9.126,33.03,8.010,18.012,17.021,45.027,32.034,42.036,41.020,47.044,46]heptatetracontane?
The IUPAC name of 11,35-dioxa-1,2,26-triazatridecacyclo[23.19.1.12,9.126,33.03,8.010,18.012,17.021,45.027,32.034,42.036,41.020,47.044,46]heptatetracontane (CID 174068474) is 11,35-dioxa-1,2,26-triazatridecacyclo[23.19.1.12,9.126,33.03,8.010,18.012,17.021,45.027,32.034,42.036,41.020,47.044,46]heptatetracontane.
What is the SMILES notation for 11,35-dioxa-1,2,26-triazatridecacyclo[23.19.1.12,9.126,33.03,8.010,18.012,17.021,45.027,32.034,42.036,41.020,47.044,46]heptatetracontane?
The canonical SMILES for 11,35-dioxa-1,2,26-triazatridecacyclo[23.19.1.12,9.126,33.03,8.010,18.012,17.021,45.027,32.034,42.036,41.020,47.044,46]heptatetracontane is C1CCC2C(C1)OC1C2CC2C3C1C1CCCCC1N3C1CCCC3C4CC5C6CCCCC6OC5C5C6CCCCC6N(C45)N2C31.
What is the InChIKey of 11,35-dioxa-1,2,26-triazatridecacyclo[23.19.1.12,9.126,33.03,8.010,18.012,17.021,45.027,32.034,42.036,41.020,47.044,46]heptatetracontane?
The InChIKey is NWMSQMFTWNUSCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H63N3O2/c1-5-15-30-25(12-1)37-40-33(21-29-23-11-4-8-19-35(23)47-42(29)37)45-38-24(14-9-17-32(38)43(30)40)27-20-28-22-10-3-7-18-34(22)46-41(28)36-26-13-2-6-16-31(26)44(45)39(27)36/h22-42H,1-21H2.
What are the key properties of 11,35-dioxa-1,2,26-triazatridecacyclo[23.19.1.12,9.126,33.03,8.010,18.012,17.021,45.027,32.034,42.036,41.020,47.044,46]heptatetracontane?
11,35-dioxa-1,2,26-triazatridecacyclo[23.19.1.12,9.126,33.03,8.010,18.012,17.021,45.027,32.034,42.036,41.020,47.044,46]heptatetracontane has a molecular weight of 641.98 g/mol, XLogP of 7.43, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11,35-dioxa-1,2,26-triazatridecacyclo[23.19.1.12,9.126,33.03,8.010,18.012,17.021,45.027,32.034,42.036,41.020,47.044,46]heptatetracontane is sourced from PubChem (CID 174068474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).