7,16,25,34-tetratert-butyl-5-N,5-N,14-N,14-N,23-N,23-N,32-N,32-N-octamethyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5,14,23,32-tetramine

C56H108N12 — CID 91065285

IUPAC7,16,25,34-tetratert-butyl-5-N,5-N,14-N,14-N,23-N,23-N,32-N,32-N-octamethyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5,14,23,32-tetramine
SMILESCN(C)C1CC(C(C)(C)C)CC2C3NC(NC4NC(NC5NC(NC6NC(N3)C3C6CC(C(C)(C)C)CC3N(C)C)C3C5CC(C(C)(C)C)CC3N(C)C)C3C4CC(C(C)(C)C)CC3N(C)C)C21
InChIInChI=1S/C56H108N12/c1-53(2,3)29-21-33-41(37(25-29)65(13)14)49-57-45(33)61-50-42-34(22-30(54(4,5)6)26-38(42)66(15)16)47(58-50)63-52-44-36(24-32(56(10,11)12)28-40(44)68(19)20)48(60-52)64-51-43-35(46(59-51)62-49)23-31(55(7,8)9)27-39(43)67(17)18/h29-52,57-64H,21-28H2,1-20H3
InChIKeyJJAJVNVMZLMFBG-UHFFFAOYSA-N
MW949.56 g/mol
LogP5.85
Rot. Bonds4

About 7,16,25,34-tetratert-butyl-5-N,5-N,14-N,14-N,23-N,23-N,32-N,32-N-octamethyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5,14,23,32-tetramine

7,16,25,34-tetratert-butyl-5-N,5-N,14-N,14-N,23-N,23-N,32-N,32-N-octamethyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5,14,23,32-tetramine (PubChem CID 91065285) has the molecular formula C56H108N12 and a molecular weight of 949.56 g/mol. Its IUPAC name is 7,16,25,34-tetratert-butyl-5-N,5-N,14-N,14-N,23-N,23-N,32-N,32-N-octamethyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5,14,23,32-tetramine.

Molecular Properties

Compound Name7,16,25,34-tetratert-butyl-5-N,5-N,14-N,14-N,23-N,23-N,32-N,32-N-octamethyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5,14,23,32-tetramine
PubChem CID91065285
Molecular FormulaC56H108N12
Molecular Weight949.56 g/mol
Exact Mass948.88
IUPAC Name7,16,25,34-tetratert-butyl-5-N,5-N,14-N,14-N,23-N,23-N,32-N,32-N-octamethyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5,14,23,32-tetramine
SMILESCN(C)C1CC(C(C)(C)C)CC2C3NC(NC4NC(NC5NC(NC6NC(N3)C3C6CC(C(C)(C)C)CC3N(C)C)C3C5CC(C(C)(C)C)CC3N(C)C)C3C4CC(C(C)(C)C)CC3N(C)C)C21
InChIInChI=1S/C56H108N12/c1-53(2,3)29-21-33-41(37(25-29)65(13)14)49-57-45(33)61-50-42-34(22-30(54(4,5)6)26-38(42)66(15)16)47(58-50)63-52-44-36(24-32(56(10,11)12)28-40(44)68(19)20)48(60-52)64-51-43-35(46(59-51)62-49)23-31(55(7,8)9)27-39(43)67(17)18/h29-52,57-64H,21-28H2,1-20H3
InChIKeyJJAJVNVMZLMFBG-UHFFFAOYSA-N
XLogP5.85
TPSA109.20 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms68
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500949.56
LogP ≤ 55.85
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Analyze 7,16,25,34-tetratert-butyl-5-N,5-N,14-N,14-N,23-N,23-N,32-N,32-N-octamethyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5,14,23,32-tetramine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,16,25,34-tetratert-butyl-5-N,5-N,14-N,14-N,23-N,23-N,32-N,32-N-octamethyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5,14,23,32-tetramine?
The IUPAC name of 7,16,25,34-tetratert-butyl-5-N,5-N,14-N,14-N,23-N,23-N,32-N,32-N-octamethyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5,14,23,32-tetramine (CID 91065285) is 7,16,25,34-tetratert-butyl-5-N,5-N,14-N,14-N,23-N,23-N,32-N,32-N-octamethyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5,14,23,32-tetramine.
What is the SMILES notation for 7,16,25,34-tetratert-butyl-5-N,5-N,14-N,14-N,23-N,23-N,32-N,32-N-octamethyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5,14,23,32-tetramine?
The canonical SMILES for 7,16,25,34-tetratert-butyl-5-N,5-N,14-N,14-N,23-N,23-N,32-N,32-N-octamethyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5,14,23,32-tetramine is CN(C)C1CC(C(C)(C)C)CC2C3NC(NC4NC(NC5NC(NC6NC(N3)C3C6CC(C(C)(C)C)CC3N(C)C)C3C5CC(C(C)(C)C)CC3N(C)C)C3C4CC(C(C)(C)C)CC3N(C)C)C21.
What is the InChIKey of 7,16,25,34-tetratert-butyl-5-N,5-N,14-N,14-N,23-N,23-N,32-N,32-N-octamethyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5,14,23,32-tetramine?
The InChIKey is JJAJVNVMZLMFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H108N12/c1-53(2,3)29-21-33-41(37(25-29)65(13)14)49-57-45(33)61-50-42-34(22-30(54(4,5)6)26-38(42)66(15)16)47(58-50)63-52-44-36(24-32(56(10,11)12)28-40(44)68(19)20)48(60-52)64-51-43-35(46(59-51)62-49)23-31(55(7,8)9)27-39(43)67(17)18/h29-52,57-64H,21-28H2,1-20H3.
What are the key properties of 7,16,25,34-tetratert-butyl-5-N,5-N,14-N,14-N,23-N,23-N,32-N,32-N-octamethyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5,14,23,32-tetramine?
7,16,25,34-tetratert-butyl-5-N,5-N,14-N,14-N,23-N,23-N,32-N,32-N-octamethyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5,14,23,32-tetramine has a molecular weight of 949.56 g/mol, XLogP of 5.85, 4 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 7,16,25,34-tetratert-butyl-5-N,5-N,14-N,14-N,23-N,23-N,32-N,32-N-octamethyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5,14,23,32-tetramine is sourced from PubChem (CID 91065285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).