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

C68H124N12 — CID 102362240

IUPAC78,78-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
SMILESCC1(C)N2CC3CC4CNCC56CNCC7CC(CNC8CCCCC8NCC8CC(CNC5)CC(CNC5CCCCC5NCC5CC(CNC6)CC(C5)CN1C1CCCCC12)C8)CC(CNC1CCCCC1NCC(C4)C3)C7
InChIInChI=1S/C68H124N12/c1-67(2)79-41-57-27-49-23-55(29-57)39-77-63-15-7-5-13-61(63)75-37-53-21-47-19-51(25-53)35-73-59-11-3-4-12-60(59)74-36-52-20-48-22-54(26-52)38-76-62-14-6-8-16-64(62)78-40-56-24-50(28-58(30-56)42-80(67)66-18-10-9-17-65(66)79)34-72-46-68(43-69-31-47,44-70-32-48)45-71-33-49/h47-66,69-78H,3-46H2,1-2H3
InChIKeyIZTPUEIMVOIOES-UHFFFAOYSA-N
MW1109.82 g/mol
LogP7.65
Rot. Bonds

About 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

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 (PubChem CID 102362240) has the molecular formula C68H124N12 and a molecular weight of 1109.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name78,78-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
PubChem CID102362240
Molecular FormulaC68H124N12
Molecular Weight1109.82 g/mol
Exact Mass1109.01
IUPAC Name78,78-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
SMILESCC1(C)N2CC3CC4CNCC56CNCC7CC(CNC8CCCCC8NCC8CC(CNC5)CC(CNC5CCCCC5NCC5CC(CNC6)CC(C5)CN1C1CCCCC12)C8)CC(CNC1CCCCC1NCC(C4)C3)C7
InChIInChI=1S/C68H124N12/c1-67(2)79-41-57-27-49-23-55(29-57)39-77-63-15-7-5-13-61(63)75-37-53-21-47-19-51(25-53)35-73-59-11-3-4-12-60(59)74-36-52-20-48-22-54(26-52)38-76-62-14-6-8-16-64(62)78-40-56-24-50(28-58(30-56)42-80(67)66-18-10-9-17-65(66)79)34-72-46-68(43-69-31-47,44-70-32-48)45-71-33-49/h47-66,69-78H,3-46H2,1-2H3
InChIKeyIZTPUEIMVOIOES-UHFFFAOYSA-N
XLogP7.65
TPSA126.78 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001109.82
LogP ≤ 57.65
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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Related Compounds

2-[4-[1-[2-[5-[2-[8-[2-(2-Cyclohexylethyl)-1-ethylimidazolidin-4-yl]-5-methylnonan-4-yl]cyclohexyl]octan-4-yl]cyclohexyl]butyl]cyclohexyl]-1,4-diazonane
CID 71260721
2-Cyclohexyl-3-[4-[4-[1-[2-[1-[4-(5-cyclohexyl-1,2-diethylimidazolidin-4-yl)cyclohexyl]butyl]cyclohexyl]butyl]-2,3-diethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]cyclohexyl]-1,4-diazonane
CID 89408546
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
N,N-dicyclohexyl-4-[9-[4-(2-cyclohexyl-1,3-diazinan-5-yl)-2-methylcyclohexyl]-6-[4-(dicyclohexylamino)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]cyclohexan-1-amine
CID 140888787
2-[4-[9,10-Bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-2-yl]cyclohexyl]-3-cyclohexyl-1,2,3a,4,5,6,7,7a-octahydrobenzimidazol-1-ium
CID 144640561
2-[3-[4,6-Bis(4-cyclohexylcyclohexyl)-1,3,5-triazinan-2-yl]cyclohexyl]-3-cyclohexyl-1,2,3a,4,5,6,7,7a-octahydrobenzimidazole
CID 170076035
N'-[amino-[3-(9-cyclohexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl)cyclohexyl]methyl]-1-cyclohexyl-N-(cyclohexylmethyl)methanediamine
CID 170076160
2-[4-[9,10-Bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-2-yl]cyclohexyl]-3-cyclohexyl-1,2,3a,4,5,6,7,7a-octahydrobenzimidazole
CID 144640562

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)N2CC3CC4CNCC56CNCC7CC(CNC8CCCCC8NCC8CC(CNC5)CC(CNC5CCCCC5NCC5CC(CNC6)CC(C5)CN1C1CCCCC12)C8)CC(CNC1CCCCC1NCC(C4)C3)C7.
What is the InChIKey of 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?
The InChIKey is IZTPUEIMVOIOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H124N12/c1-67(2)79-41-57-27-49-23-55(29-57)39-77-63-15-7-5-13-61(63)75-37-53-21-47-19-51(25-53)35-73-59-11-3-4-12-60(59)74-36-52-20-48-22-54(26-52)38-76-62-14-6-8-16-64(62)78-40-56-24-50(28-58(30-56)42-80(67)66-18-10-9-17-65(66)79)34-72-46-68(43-69-31-47,44-70-32-48)45-71-33-49/h47-66,69-78H,3-46H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 1109.82 g/mol, XLogP of 7.65, 0 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 102362240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).