spiro[6,14,16,19,28-pentazanonacyclo[16.11.1.14,8.02,16.03,14.05,29.020,25.026,30.012,31]hentriacontane-15,15'-6,14,16,28-tetrazanonacyclo[16.11.1.14,8.02,16.03,14.05,29.019,24.026,30.012,31]hentriacontane]

C52H79N9 — CID 137425803

IUPACspiro[6,14,16,19,28-pentazanonacyclo[16.11.1.14,8.02,16.03,14.05,29.020,25.026,30.012,31]hentriacontane-15,15'-6,14,16,28-tetrazanonacyclo[16.11.1.14,8.02,16.03,14.05,29.019,24.026,30.012,31]hentriacontane]
SMILESC1CCC2C(C1)CC1CNC3C4NCC5CCCC6CN7C(C4C56)C4C3C1C2CN4C71N2CC3CCCC4CNC5C6NCC7C8CCCCC8NC8CN1C(C6C87)C2C5C43
InChIInChI=1S/C52H79N9/c1-2-12-30-24(7-1)15-29-18-55-46-42-38(29)33(30)22-60-50(42)48-40-36-25(16-53-44(40)46)8-5-10-27(36)20-58(48)52(60)59-21-28-11-6-9-26-17-54-45-41(37(26)28)49(59)51-43-39-32(19-56-47(43)45)31-13-3-4-14-34(31)57-35(39)23-61(51)52/h24-51,53-57H,1-23H2
InChIKeyIJIFTIKRXRWHLV-UHFFFAOYSA-N
MW830.27 g/mol
LogP3.63
Rot. Bonds

About spiro[6,14,16,19,28-pentazanonacyclo[16.11.1.14,8.02,16.03,14.05,29.020,25.026,30.012,31]hentriacontane-15,15'-6,14,16,28-tetrazanonacyclo[16.11.1.14,8.02,16.03,14.05,29.019,24.026,30.012,31]hentriacontane]

spiro[6,14,16,19,28-pentazanonacyclo[16.11.1.14,8.02,16.03,14.05,29.020,25.026,30.012,31]hentriacontane-15,15'-6,14,16,28-tetrazanonacyclo[16.11.1.14,8.02,16.03,14.05,29.019,24.026,30.012,31]hentriacontane] (PubChem CID 137425803) has the molecular formula C52H79N9 and a molecular weight of 830.27 g/mol. Its IUPAC name is spiro[6,14,16,19,28-pentazanonacyclo[16.11.1.14,8.02,16.03,14.05,29.020,25.026,30.012,31]hentriacontane-15,15'-6,14,16,28-tetrazanonacyclo[16.11.1.14,8.02,16.03,14.05,29.019,24.026,30.012,31]hentriacontane].

Molecular Properties

Compound Namespiro[6,14,16,19,28-pentazanonacyclo[16.11.1.14,8.02,16.03,14.05,29.020,25.026,30.012,31]hentriacontane-15,15'-6,14,16,28-tetrazanonacyclo[16.11.1.14,8.02,16.03,14.05,29.019,24.026,30.012,31]hentriacontane]
PubChem CID137425803
Molecular FormulaC52H79N9
Molecular Weight830.27 g/mol
Exact Mass829.65
IUPAC Namespiro[6,14,16,19,28-pentazanonacyclo[16.11.1.14,8.02,16.03,14.05,29.020,25.026,30.012,31]hentriacontane-15,15'-6,14,16,28-tetrazanonacyclo[16.11.1.14,8.02,16.03,14.05,29.019,24.026,30.012,31]hentriacontane]
SMILESC1CCC2C(C1)CC1CNC3C4NCC5CCCC6CN7C(C4C56)C4C3C1C2CN4C71N2CC3CCCC4CNC5C6NCC7C8CCCCC8NC8CN1C(C6C87)C2C5C43
InChIInChI=1S/C52H79N9/c1-2-12-30-24(7-1)15-29-18-55-46-42-38(29)33(30)22-60-50(42)48-40-36-25(16-53-44(40)46)8-5-10-27(36)20-58(48)52(60)59-21-28-11-6-9-26-17-54-45-41(37(26)28)49(59)51-43-39-32(19-56-47(43)45)31-13-3-4-14-34(31)57-35(39)23-61(51)52/h24-51,53-57H,1-23H2
InChIKeyIJIFTIKRXRWHLV-UHFFFAOYSA-N
XLogP3.63
TPSA73.11 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms61
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500830.27
LogP ≤ 53.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze spiro[6,14,16,19,28-pentazanonacyclo[16.11.1.14,8.02,16.03,14.05,29.020,25.026,30.012,31]hentriacontane-15,15'-6,14,16,28-tetrazanonacyclo[16.11.1.14,8.02,16.03,14.05,29.019,24.026,30.012,31]hentriacontane] with MolForge

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Related Compounds

1-N,3-N,6-N,8-N-tetrakis(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-1-yl)-1-N,3-N,6-N,8-N-tetra(piperidin-2-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,3,6,8-tetramine
CID 140550200
9,14-Bis(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,8-naphthyridin-4-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane
CID 140888492
5,12-Bis(2-cyclohexyl-6-piperidin-2-yl-1,3-diazinan-4-yl)-1,2,3,4,4a,5a,6,7,7a,7b,8,9,10,11,11a,12a,12b,12c-octadecahydroindolo[3,2-c]carbazole
CID 140888520
9,14-Bis[4-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-4-yl)-3,5-dimethylcyclohexyl]cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane
CID 140888521
9,14-Bis[3-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-4-yl)cyclohexyl]-2,4,6-trimethylcyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane
CID 140888557
9,14-Bis[3,5-bis(2-cyclohexyl-1,3-diazinan-5-yl)cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane
CID 140888560
9,14-Bis[3,5-bis[4-(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,7-naphthyridin-2-yl)cyclohexyl]cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane
CID 140888568
9,14-Bis[3-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-2-yl)cyclohexyl]cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane
CID 140888571
5-[4-[3-(1,2,3,4,4a,5,6,6a,7,8,9,10,10a,10b-tetradecahydro-1,10-phenanthrolin-4-yl)-5-[4-[8-(dicyclohexylamino)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indol-5-yl]cyclohexyl]cyclohexyl]cyclohexyl]-N,N-dicyclohexyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indol-8-amine
CID 140888589
9,14-Bis[4-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-2-yl)cyclohexyl]cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane
CID 140888633
9,14-Bis[3,5-bis(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,8-naphthyridin-4-yl)cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane
CID 140888637
9,14-Bis(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-4-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane
CID 140888641

Frequently Asked Questions

What is the IUPAC name of spiro[6,14,16,19,28-pentazanonacyclo[16.11.1.14,8.02,16.03,14.05,29.020,25.026,30.012,31]hentriacontane-15,15'-6,14,16,28-tetrazanonacyclo[16.11.1.14,8.02,16.03,14.05,29.019,24.026,30.012,31]hentriacontane]?
The IUPAC name of spiro[6,14,16,19,28-pentazanonacyclo[16.11.1.14,8.02,16.03,14.05,29.020,25.026,30.012,31]hentriacontane-15,15'-6,14,16,28-tetrazanonacyclo[16.11.1.14,8.02,16.03,14.05,29.019,24.026,30.012,31]hentriacontane] (CID 137425803) is spiro[6,14,16,19,28-pentazanonacyclo[16.11.1.14,8.02,16.03,14.05,29.020,25.026,30.012,31]hentriacontane-15,15'-6,14,16,28-tetrazanonacyclo[16.11.1.14,8.02,16.03,14.05,29.019,24.026,30.012,31]hentriacontane].
What is the SMILES notation for spiro[6,14,16,19,28-pentazanonacyclo[16.11.1.14,8.02,16.03,14.05,29.020,25.026,30.012,31]hentriacontane-15,15'-6,14,16,28-tetrazanonacyclo[16.11.1.14,8.02,16.03,14.05,29.019,24.026,30.012,31]hentriacontane]?
The canonical SMILES for spiro[6,14,16,19,28-pentazanonacyclo[16.11.1.14,8.02,16.03,14.05,29.020,25.026,30.012,31]hentriacontane-15,15'-6,14,16,28-tetrazanonacyclo[16.11.1.14,8.02,16.03,14.05,29.019,24.026,30.012,31]hentriacontane] is C1CCC2C(C1)CC1CNC3C4NCC5CCCC6CN7C(C4C56)C4C3C1C2CN4C71N2CC3CCCC4CNC5C6NCC7C8CCCCC8NC8CN1C(C6C87)C2C5C43.
What is the InChIKey of spiro[6,14,16,19,28-pentazanonacyclo[16.11.1.14,8.02,16.03,14.05,29.020,25.026,30.012,31]hentriacontane-15,15'-6,14,16,28-tetrazanonacyclo[16.11.1.14,8.02,16.03,14.05,29.019,24.026,30.012,31]hentriacontane]?
The InChIKey is IJIFTIKRXRWHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H79N9/c1-2-12-30-24(7-1)15-29-18-55-46-42-38(29)33(30)22-60-50(42)48-40-36-25(16-53-44(40)46)8-5-10-27(36)20-58(48)52(60)59-21-28-11-6-9-26-17-54-45-41(37(26)28)49(59)51-43-39-32(19-56-47(43)45)31-13-3-4-14-34(31)57-35(39)23-61(51)52/h24-51,53-57H,1-23H2.
What are the key properties of spiro[6,14,16,19,28-pentazanonacyclo[16.11.1.14,8.02,16.03,14.05,29.020,25.026,30.012,31]hentriacontane-15,15'-6,14,16,28-tetrazanonacyclo[16.11.1.14,8.02,16.03,14.05,29.019,24.026,30.012,31]hentriacontane]?
spiro[6,14,16,19,28-pentazanonacyclo[16.11.1.14,8.02,16.03,14.05,29.020,25.026,30.012,31]hentriacontane-15,15'-6,14,16,28-tetrazanonacyclo[16.11.1.14,8.02,16.03,14.05,29.019,24.026,30.012,31]hentriacontane] has a molecular weight of 830.27 g/mol, XLogP of 3.63, 0 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[6,14,16,19,28-pentazanonacyclo[16.11.1.14,8.02,16.03,14.05,29.020,25.026,30.012,31]hentriacontane-15,15'-6,14,16,28-tetrazanonacyclo[16.11.1.14,8.02,16.03,14.05,29.019,24.026,30.012,31]hentriacontane] is sourced from PubChem (CID 137425803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).