5,12,20,27,35,42,50,57,62,66,69,72-dodecazahexadecacyclo[29.29.7.316,64.346,64.13,59.15,12.114,18.120,27.129,33.135,42.144,48.150,57.06,11.021,26.036,41.051,56]henoctacontane

C69H120N12 — CID 102362241

IUPAC5,12,20,27,35,42,50,57,62,66,69,72-dodecazahexadecacyclo[29.29.7.316,64.346,64.13,59.15,12.114,18.120,27.129,33.135,42.144,48.150,57.06,11.021,26.036,41.051,56]henoctacontane
SMILESC1CCC2C(C1)N1CC3CC4CNCC56CNCC7CC(CC(C7)CN7CN(CC8CC(CNC5)CC(C8)CN5CN(CC8CC(CNC6)CC(C8)CN6CN(CC(C4)C3)C3CCCCC36)C3CCCCC35)C3CCCCC37)CN2C1
InChIInChI=1S/C69H120N12/c1-2-10-62-61(9-1)74-33-53-17-49-19-55(25-53)35-76-46-78(64-12-4-3-11-63(64)76)37-57-21-51-23-59(27-57)39-80-48-81(68-16-8-7-15-67(68)80)40-60-24-52-22-58(28-60)38-79-47-77(65-13-5-6-14-66(65)79)36-56-20-50(18-54(26-56)34-75(62)45-74)30-71-42-69(41-70-29-49,43-72-31-51)44-73-32-52/h49-68,70-73H,1-48H2
InChIKeyRBENDMFYWOVXFM-UHFFFAOYSA-N
MW1117.80 g/mol
LogP8.06
Rot. Bonds

About 5,12,20,27,35,42,50,57,62,66,69,72-dodecazahexadecacyclo[29.29.7.316,64.346,64.13,59.15,12.114,18.120,27.129,33.135,42.144,48.150,57.06,11.021,26.036,41.051,56]henoctacontane

5,12,20,27,35,42,50,57,62,66,69,72-dodecazahexadecacyclo[29.29.7.316,64.346,64.13,59.15,12.114,18.120,27.129,33.135,42.144,48.150,57.06,11.021,26.036,41.051,56]henoctacontane (PubChem CID 102362241) has the molecular formula C69H120N12 and a molecular weight of 1117.80 g/mol. Its IUPAC name is 5,12,20,27,35,42,50,57,62,66,69,72-dodecazahexadecacyclo[29.29.7.316,64.346,64.13,59.15,12.114,18.120,27.129,33.135,42.144,48.150,57.06,11.021,26.036,41.051,56]henoctacontane.

Molecular Properties

Compound Name5,12,20,27,35,42,50,57,62,66,69,72-dodecazahexadecacyclo[29.29.7.316,64.346,64.13,59.15,12.114,18.120,27.129,33.135,42.144,48.150,57.06,11.021,26.036,41.051,56]henoctacontane
PubChem CID102362241
Molecular FormulaC69H120N12
Molecular Weight1117.80 g/mol
Exact Mass1116.98
IUPAC Name5,12,20,27,35,42,50,57,62,66,69,72-dodecazahexadecacyclo[29.29.7.316,64.346,64.13,59.15,12.114,18.120,27.129,33.135,42.144,48.150,57.06,11.021,26.036,41.051,56]henoctacontane
SMILESC1CCC2C(C1)N1CC3CC4CNCC56CNCC7CC(CC(C7)CN7CN(CC8CC(CNC5)CC(C8)CN5CN(CC8CC(CNC6)CC(C8)CN6CN(CC(C4)C3)C3CCCCC36)C3CCCCC35)C3CCCCC37)CN2C1
InChIInChI=1S/C69H120N12/c1-2-10-62-61(9-1)74-33-53-17-49-19-55(25-53)35-76-46-78(64-12-4-3-11-63(64)76)37-57-21-51-23-59(27-57)39-80-48-81(68-16-8-7-15-67(68)80)40-60-24-52-22-58(28-60)38-79-47-77(65-13-5-6-14-66(65)79)36-56-20-50(18-54(26-56)34-75(62)45-74)30-71-42-69(41-70-29-49,43-72-31-51)44-73-32-52/h49-68,70-73H,1-48H2
InChIKeyRBENDMFYWOVXFM-UHFFFAOYSA-N
XLogP8.06
TPSA74.04 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001117.80
LogP ≤ 58.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 5,12,20,27,35,42,50,57,62,66,69,72-dodecazahexadecacyclo[29.29.7.316,64.346,64.13,59.15,12.114,18.120,27.129,33.135,42.144,48.150,57.06,11.021,26.036,41.051,56]henoctacontane with MolForge

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Related Compounds

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CID 91502192
1-(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]tetracontan-5-yl)-N,N',N"-tri(propan-2-yl)methanetriamine
CID 54429731
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
78,78-Dimethyl-5,12,20,27,35,42,50,57,62,66,69,72-dodecazatridecacyclo[29.29.7.316,64.346,64.13,59.15,12.114,18.129,33.144,48.06,11.021,26.036,41.051,56]octaheptacontane
CID 102362240
5,12-Bis[1-(5-cyclohexylpiperazin-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindol-5-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 140888499
7-Cyclohexyl-5-[4-(7-cyclohexyl-1,2,3,4,4a,5a,6,6a,7a,8,9,10,11,11a,11b,12,12a,12b-octadecahydroindolo[2,3-b]carbazol-5-yl)-6-(4-cyclohexylcyclohexyl)-1,3,5-triazinan-2-yl]-1,2,3,4,4a,5a,6,6a,7a,8,9,10,11,11a,11b,12,12a,12b-octadecahydroindolo[2,3-b]carbazole
CID 140888630
2,3,4-Tris(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-9-cyclohexyl-1-[3-(4,6-dicyclohexyl-1,3,5-triazinan-2-yl)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole
CID 153488849
2,3,4-Tris(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-9-cyclohexyl-1-[4-(4,6-dicyclohexyl-1,3,5-triazinan-2-yl)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole
CID 153488855
9-[2,3,5,6-Tetrakis(3-methyl-1,2,3a,4,5,6,7,7a-octahydrobenzimidazol-2-yl)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole
CID 164705916
5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,35-Hexadecakis(cyclohexylmethyl)-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 173227007
N-(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]tetracontan-5-ylmethyl)propan-2-amine
CID 173407444
8-Methyl-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-5,6,7,35-tetramine
CID 173458921

Frequently Asked Questions

What is the IUPAC name of 5,12,20,27,35,42,50,57,62,66,69,72-dodecazahexadecacyclo[29.29.7.316,64.346,64.13,59.15,12.114,18.120,27.129,33.135,42.144,48.150,57.06,11.021,26.036,41.051,56]henoctacontane?
The IUPAC name of 5,12,20,27,35,42,50,57,62,66,69,72-dodecazahexadecacyclo[29.29.7.316,64.346,64.13,59.15,12.114,18.120,27.129,33.135,42.144,48.150,57.06,11.021,26.036,41.051,56]henoctacontane (CID 102362241) is 5,12,20,27,35,42,50,57,62,66,69,72-dodecazahexadecacyclo[29.29.7.316,64.346,64.13,59.15,12.114,18.120,27.129,33.135,42.144,48.150,57.06,11.021,26.036,41.051,56]henoctacontane.
What is the SMILES notation for 5,12,20,27,35,42,50,57,62,66,69,72-dodecazahexadecacyclo[29.29.7.316,64.346,64.13,59.15,12.114,18.120,27.129,33.135,42.144,48.150,57.06,11.021,26.036,41.051,56]henoctacontane?
The canonical SMILES for 5,12,20,27,35,42,50,57,62,66,69,72-dodecazahexadecacyclo[29.29.7.316,64.346,64.13,59.15,12.114,18.120,27.129,33.135,42.144,48.150,57.06,11.021,26.036,41.051,56]henoctacontane is C1CCC2C(C1)N1CC3CC4CNCC56CNCC7CC(CC(C7)CN7CN(CC8CC(CNC5)CC(C8)CN5CN(CC8CC(CNC6)CC(C8)CN6CN(CC(C4)C3)C3CCCCC36)C3CCCCC35)C3CCCCC37)CN2C1.
What is the InChIKey of 5,12,20,27,35,42,50,57,62,66,69,72-dodecazahexadecacyclo[29.29.7.316,64.346,64.13,59.15,12.114,18.120,27.129,33.135,42.144,48.150,57.06,11.021,26.036,41.051,56]henoctacontane?
The InChIKey is RBENDMFYWOVXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H120N12/c1-2-10-62-61(9-1)74-33-53-17-49-19-55(25-53)35-76-46-78(64-12-4-3-11-63(64)76)37-57-21-51-23-59(27-57)39-80-48-81(68-16-8-7-15-67(68)80)40-60-24-52-22-58(28-60)38-79-47-77(65-13-5-6-14-66(65)79)36-56-20-50(18-54(26-56)34-75(62)45-74)30-71-42-69(41-70-29-49,43-72-31-51)44-73-32-52/h49-68,70-73H,1-48H2.
What are the key properties of 5,12,20,27,35,42,50,57,62,66,69,72-dodecazahexadecacyclo[29.29.7.316,64.346,64.13,59.15,12.114,18.120,27.129,33.135,42.144,48.150,57.06,11.021,26.036,41.051,56]henoctacontane?
5,12,20,27,35,42,50,57,62,66,69,72-dodecazahexadecacyclo[29.29.7.316,64.346,64.13,59.15,12.114,18.120,27.129,33.135,42.144,48.150,57.06,11.021,26.036,41.051,56]henoctacontane has a molecular weight of 1117.80 g/mol, XLogP of 8.06, 0 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5,12,20,27,35,42,50,57,62,66,69,72-dodecazahexadecacyclo[29.29.7.316,64.346,64.13,59.15,12.114,18.120,27.129,33.135,42.144,48.150,57.06,11.021,26.036,41.051,56]henoctacontane is sourced from PubChem (CID 102362241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).