5,14,23,32-tetrakis(2,4-dimethylpentan-3-yloxy)-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

C60H112N8O4 — CID 5246615

IUPAC5,14,23,32-tetrakis(2,4-dimethylpentan-3-yloxy)-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
SMILESCC(C)C(OC1CCCC2C3NC(NC4NC(NC5NC(NC6NC(N3)C3C(OC(C(C)C)C(C)C)CCCC63)C3C(OC(C(C)C)C(C)C)CCCC53)C3C(OC(C(C)C)C(C)C)CCCC43)C12)C(C)C
InChIInChI=1S/C60H112N8O4/c1-29(2)49(30(3)4)69-41-25-17-21-37-45(41)57-61-53(37)66-58-47-39(23-19-27-43(47)71-51(33(9)10)34(11)12)55(63-58)68-60-48-40(24-20-28-44(48)72-52(35(13)14)36(15)16)56(64-60)67-59-46-38(54(62-59)65-57)22-18-26-42(46)70-50(31(5)6)32(7)8/h29-68H,17-28H2,1-16H3
InChIKeyZEWADCKPTRZGDA-UHFFFAOYSA-N
MW1009.61 g/mol
LogP9.31
Rot. Bonds16

About 5,14,23,32-tetrakis(2,4-dimethylpentan-3-yloxy)-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-tetrakis(2,4-dimethylpentan-3-yloxy)-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 (PubChem CID 5246615) has the molecular formula C60H112N8O4 and a molecular weight of 1009.61 g/mol. Its IUPAC name is 5,14,23,32-tetrakis(2,4-dimethylpentan-3-yloxy)-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.

Molecular Properties

Compound Name5,14,23,32-tetrakis(2,4-dimethylpentan-3-yloxy)-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
PubChem CID5246615
Molecular FormulaC60H112N8O4
Molecular Weight1009.61 g/mol
Exact Mass1008.88
IUPAC Name5,14,23,32-tetrakis(2,4-dimethylpentan-3-yloxy)-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
SMILESCC(C)C(OC1CCCC2C3NC(NC4NC(NC5NC(NC6NC(N3)C3C(OC(C(C)C)C(C)C)CCCC63)C3C(OC(C(C)C)C(C)C)CCCC53)C3C(OC(C(C)C)C(C)C)CCCC43)C12)C(C)C
InChIInChI=1S/C60H112N8O4/c1-29(2)49(30(3)4)69-41-25-17-21-37-45(41)57-61-53(37)66-58-47-39(23-19-27-43(47)71-51(33(9)10)34(11)12)55(63-58)68-60-48-40(24-20-28-44(48)72-52(35(13)14)36(15)16)56(64-60)67-59-46-38(54(62-59)65-57)22-18-26-42(46)70-50(31(5)6)32(7)8/h29-68H,17-28H2,1-16H3
InChIKeyZEWADCKPTRZGDA-UHFFFAOYSA-N
XLogP9.31
TPSA133.16 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms72
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001009.61
LogP ≤ 59.31
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Analyze 5,14,23,32-tetrakis(2,4-dimethylpentan-3-yloxy)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,14,23,32-tetrakis(2,4-dimethylpentan-3-yloxy)-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?
The IUPAC name of 5,14,23,32-tetrakis(2,4-dimethylpentan-3-yloxy)-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 (CID 5246615) is 5,14,23,32-tetrakis(2,4-dimethylpentan-3-yloxy)-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.
What is the SMILES notation for 5,14,23,32-tetrakis(2,4-dimethylpentan-3-yloxy)-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?
The canonical SMILES for 5,14,23,32-tetrakis(2,4-dimethylpentan-3-yloxy)-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 is CC(C)C(OC1CCCC2C3NC(NC4NC(NC5NC(NC6NC(N3)C3C(OC(C(C)C)C(C)C)CCCC63)C3C(OC(C(C)C)C(C)C)CCCC53)C3C(OC(C(C)C)C(C)C)CCCC43)C12)C(C)C.
What is the InChIKey of 5,14,23,32-tetrakis(2,4-dimethylpentan-3-yloxy)-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?
The InChIKey is ZEWADCKPTRZGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H112N8O4/c1-29(2)49(30(3)4)69-41-25-17-21-37-45(41)57-61-53(37)66-58-47-39(23-19-27-43(47)71-51(33(9)10)34(11)12)55(63-58)68-60-48-40(24-20-28-44(48)72-52(35(13)14)36(15)16)56(64-60)67-59-46-38(54(62-59)65-57)22-18-26-42(46)70-50(31(5)6)32(7)8/h29-68H,17-28H2,1-16H3.
What are the key properties of 5,14,23,32-tetrakis(2,4-dimethylpentan-3-yloxy)-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-tetrakis(2,4-dimethylpentan-3-yloxy)-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 has a molecular weight of 1009.61 g/mol, XLogP of 9.31, 16 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5,14,23,32-tetrakis(2,4-dimethylpentan-3-yloxy)-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 is sourced from PubChem (CID 5246615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).