2,11,20,29,38,46,47,48,49,50-decazaundecacyclo[37.6.1.13,10.112,19.121,28.130,37.04,9.013,18.022,27.031,36.040,45]pentacontane

C40H70N10 — CID 57048006

IUPAC2,11,20,29,38,46,47,48,49,50-decazaundecacyclo[37.6.1.13,10.112,19.121,28.130,37.04,9.013,18.022,27.031,36.040,45]pentacontane
SMILESC1CCC2C3NC(NC4NC(NC5NC(NC6NC(NC7NC(N3)C3CCCCC73)C3CCCCC63)C3CCCCC53)C3CCCCC43)C2C1
InChIInChI=1S/C40H70N10/c1-2-12-22-21(11-1)31-41-32(22)47-34-25-15-5-6-16-26(25)36(43-34)49-38-29-19-9-10-20-30(29)40(45-38)50-39-28-18-8-7-17-27(28)37(44-39)48-35-24-14-4-3-13-23(24)33(42-35)46-31/h21-50H,1-20H2
InChIKeyWMWGLJOZXNSVQC-UHFFFAOYSA-N
MW691.07 g/mol
LogP3.26
Rot. Bonds

About 2,11,20,29,38,46,47,48,49,50-decazaundecacyclo[37.6.1.13,10.112,19.121,28.130,37.04,9.013,18.022,27.031,36.040,45]pentacontane

2,11,20,29,38,46,47,48,49,50-decazaundecacyclo[37.6.1.13,10.112,19.121,28.130,37.04,9.013,18.022,27.031,36.040,45]pentacontane (PubChem CID 57048006) has the molecular formula C40H70N10 and a molecular weight of 691.07 g/mol. Its IUPAC name is 2,11,20,29,38,46,47,48,49,50-decazaundecacyclo[37.6.1.13,10.112,19.121,28.130,37.04,9.013,18.022,27.031,36.040,45]pentacontane.

Molecular Properties

Compound Name2,11,20,29,38,46,47,48,49,50-decazaundecacyclo[37.6.1.13,10.112,19.121,28.130,37.04,9.013,18.022,27.031,36.040,45]pentacontane
PubChem CID57048006
Molecular FormulaC40H70N10
Molecular Weight691.07 g/mol
Exact Mass690.58
IUPAC Name2,11,20,29,38,46,47,48,49,50-decazaundecacyclo[37.6.1.13,10.112,19.121,28.130,37.04,9.013,18.022,27.031,36.040,45]pentacontane
SMILESC1CCC2C3NC(NC4NC(NC5NC(NC6NC(NC7NC(N3)C3CCCCC73)C3CCCCC63)C3CCCCC53)C3CCCCC43)C2C1
InChIInChI=1S/C40H70N10/c1-2-12-22-21(11-1)31-41-32(22)47-34-25-15-5-6-16-26(25)36(43-34)49-38-29-19-9-10-20-30(29)40(45-38)50-39-28-18-8-7-17-27(28)37(44-39)48-35-24-14-4-3-13-23(24)33(42-35)46-31/h21-50H,1-20H2
InChIKeyWMWGLJOZXNSVQC-UHFFFAOYSA-N
XLogP3.26
TPSA120.30 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.07
LogP ≤ 53.26
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Analyze 2,11,20,29,38,46,47,48,49,50-decazaundecacyclo[37.6.1.13,10.112,19.121,28.130,37.04,9.013,18.022,27.031,36.040,45]pentacontane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,11,20,29,38,46,47,48,49,50-decazaundecacyclo[37.6.1.13,10.112,19.121,28.130,37.04,9.013,18.022,27.031,36.040,45]pentacontane?
The IUPAC name of 2,11,20,29,38,46,47,48,49,50-decazaundecacyclo[37.6.1.13,10.112,19.121,28.130,37.04,9.013,18.022,27.031,36.040,45]pentacontane (CID 57048006) is 2,11,20,29,38,46,47,48,49,50-decazaundecacyclo[37.6.1.13,10.112,19.121,28.130,37.04,9.013,18.022,27.031,36.040,45]pentacontane.
What is the SMILES notation for 2,11,20,29,38,46,47,48,49,50-decazaundecacyclo[37.6.1.13,10.112,19.121,28.130,37.04,9.013,18.022,27.031,36.040,45]pentacontane?
The canonical SMILES for 2,11,20,29,38,46,47,48,49,50-decazaundecacyclo[37.6.1.13,10.112,19.121,28.130,37.04,9.013,18.022,27.031,36.040,45]pentacontane is C1CCC2C3NC(NC4NC(NC5NC(NC6NC(NC7NC(N3)C3CCCCC73)C3CCCCC63)C3CCCCC53)C3CCCCC43)C2C1.
What is the InChIKey of 2,11,20,29,38,46,47,48,49,50-decazaundecacyclo[37.6.1.13,10.112,19.121,28.130,37.04,9.013,18.022,27.031,36.040,45]pentacontane?
The InChIKey is WMWGLJOZXNSVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H70N10/c1-2-12-22-21(11-1)31-41-32(22)47-34-25-15-5-6-16-26(25)36(43-34)49-38-29-19-9-10-20-30(29)40(45-38)50-39-28-18-8-7-17-27(28)37(44-39)48-35-24-14-4-3-13-23(24)33(42-35)46-31/h21-50H,1-20H2.
What are the key properties of 2,11,20,29,38,46,47,48,49,50-decazaundecacyclo[37.6.1.13,10.112,19.121,28.130,37.04,9.013,18.022,27.031,36.040,45]pentacontane?
2,11,20,29,38,46,47,48,49,50-decazaundecacyclo[37.6.1.13,10.112,19.121,28.130,37.04,9.013,18.022,27.031,36.040,45]pentacontane has a molecular weight of 691.07 g/mol, XLogP of 3.26, 0 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,11,20,29,38,46,47,48,49,50-decazaundecacyclo[37.6.1.13,10.112,19.121,28.130,37.04,9.013,18.022,27.031,36.040,45]pentacontane is sourced from PubChem (CID 57048006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).