(6S,11S,21S,26S,36S,41S,51S,56S,63S,68S,75S,80S)-5,12,20,27,35,42,50,57,62,69,74,81-dodecazatridecacyclo[29.29.10.1016,46.13,59.114,18.129,33.144,48.06,11.021,26.036,41.051,56.063,68.075,80]tetraoctaconta-1(60),2,4,12,14(84),15,17,19,27,29(83),30,32,34,42,44(72),45,47,49,57,59(71),61,69,73,81-tetracosaene

C72H84N12 — CID 70680112

IUPAC(6S,11S,21S,26S,36S,41S,51S,56S,63S,68S,75S,80S)-5,12,20,27,35,42,50,57,62,69,74,81-dodecazatridecacyclo[29.29.10.1016,46.13,59.114,18.129,33.144,48.06,11.021,26.036,41.051,56.063,68.075,80]tetraoctaconta-1(60),2,4,12,14(84),15,17,19,27,29(83),30,32,34,42,44(72),45,47,49,57,59(71),61,69,73,81-tetracosaene
SMILESC1=N[C@@H]2CCCC[C@H]2/N=C\c2cc3cc(c2)/C=N/[C@@H]2CCCC[C@H]2/N=C/c2cc4cc(c2)/C=N/[C@@H]2CCCC[C@H]2/N=C\c2cc(cc(c2)/C=N/[C@H]2CCCC[C@@H]2/N=C\c2cc1cc(c2)/C=N/[C@H]1CCCC[C@@H]1/N=C\4)/C=N\[C@H]1CCCC[C@@H]1/N=C\3
InChIInChI=1S/C72H84N12/c1-2-14-62-61(13-1)73-37-49-25-51-29-52(26-49)40-76-64-16-4-6-18-66(64)80-44-56-32-58-36-60(34-56)48-84-72-24-12-11-23-71(72)83-47-59-33-55(43-79-65-17-5-3-15-63(65)75-39-51)31-57(35-59)45-81-69-21-9-7-19-67(69)77-41-53-27-50(38-74-62)28-54(30-53)42-78-68-20-8-10-22-70(68)82-46-58/h25-48,61-72H,1-24H2/b73-37-,74-38-,75-39-,76-40+,77-41+,78-42-,79-43+,80-44-,81-45+,82-46?,83-47-,84-48+/t61-,62-,63+,64-,65+,66-,67+,68+,69+,70+,71-,72-/m0/s1
InChIKeyVIMCYPYFNMOHLL-LXBUOUIXSA-N
MW1117.55 g/mol
LogP13.72
Rot. Bonds

About (6S,11S,21S,26S,36S,41S,51S,56S,63S,68S,75S,80S)-5,12,20,27,35,42,50,57,62,69,74,81-dodecazatridecacyclo[29.29.10.1016,46.13,59.114,18.129,33.144,48.06,11.021,26.036,41.051,56.063,68.075,80]tetraoctaconta-1(60),2,4,12,14(84),15,17,19,27,29(83),30,32,34,42,44(72),45,47,49,57,59(71),61,69,73,81-tetracosaene

(6S,11S,21S,26S,36S,41S,51S,56S,63S,68S,75S,80S)-5,12,20,27,35,42,50,57,62,69,74,81-dodecazatridecacyclo[29.29.10.1016,46.13,59.114,18.129,33.144,48.06,11.021,26.036,41.051,56.063,68.075,80]tetraoctaconta-1(60),2,4,12,14(84),15,17,19,27,29(83),30,32,34,42,44(72),45,47,49,57,59(71),61,69,73,81-tetracosaene (PubChem CID 70680112) has the molecular formula C72H84N12 and a molecular weight of 1117.55 g/mol. Its IUPAC name is (6S,11S,21S,26S,36S,41S,51S,56S,63S,68S,75S,80S)-5,12,20,27,35,42,50,57,62,69,74,81-dodecazatridecacyclo[29.29.10.1016,46.13,59.114,18.129,33.144,48.06,11.021,26.036,41.051,56.063,68.075,80]tetraoctaconta-1(60),2,4,12,14(84),15,17,19,27,29(83),30,32,34,42,44(72),45,47,49,57,59(71),61,69,73,81-tetracosaene.

Molecular Properties

Compound Name(6S,11S,21S,26S,36S,41S,51S,56S,63S,68S,75S,80S)-5,12,20,27,35,42,50,57,62,69,74,81-dodecazatridecacyclo[29.29.10.1016,46.13,59.114,18.129,33.144,48.06,11.021,26.036,41.051,56.063,68.075,80]tetraoctaconta-1(60),2,4,12,14(84),15,17,19,27,29(83),30,32,34,42,44(72),45,47,49,57,59(71),61,69,73,81-tetracosaene
PubChem CID70680112
Molecular FormulaC72H84N12
Molecular Weight1117.55 g/mol
Exact Mass1116.69
IUPAC Name(6S,11S,21S,26S,36S,41S,51S,56S,63S,68S,75S,80S)-5,12,20,27,35,42,50,57,62,69,74,81-dodecazatridecacyclo[29.29.10.1016,46.13,59.114,18.129,33.144,48.06,11.021,26.036,41.051,56.063,68.075,80]tetraoctaconta-1(60),2,4,12,14(84),15,17,19,27,29(83),30,32,34,42,44(72),45,47,49,57,59(71),61,69,73,81-tetracosaene
SMILESC1=N[C@@H]2CCCC[C@H]2/N=C\c2cc3cc(c2)/C=N/[C@@H]2CCCC[C@H]2/N=C/c2cc4cc(c2)/C=N/[C@@H]2CCCC[C@H]2/N=C\c2cc(cc(c2)/C=N/[C@H]2CCCC[C@@H]2/N=C\c2cc1cc(c2)/C=N/[C@H]1CCCC[C@@H]1/N=C\4)/C=N\[C@H]1CCCC[C@@H]1/N=C\3
InChIInChI=1S/C72H84N12/c1-2-14-62-61(13-1)73-37-49-25-51-29-52(26-49)40-76-64-16-4-6-18-66(64)80-44-56-32-58-36-60(34-56)48-84-72-24-12-11-23-71(72)83-47-59-33-55(43-79-65-17-5-3-15-63(65)75-39-51)31-57(35-59)45-81-69-21-9-7-19-67(69)77-41-53-27-50(38-74-62)28-54(30-53)42-78-68-20-8-10-22-70(68)82-46-58/h25-48,61-72H,1-24H2/b73-37-,74-38-,75-39-,76-40+,77-41+,78-42-,79-43+,80-44-,81-45+,82-46?,83-47-,84-48+/t61-,62-,63+,64-,65+,66-,67+,68+,69+,70+,71-,72-/m0/s1
InChIKeyVIMCYPYFNMOHLL-LXBUOUIXSA-N
XLogP13.72
TPSA148.32 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001117.55
LogP ≤ 513.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze (6S,11S,21S,26S,36S,41S,51S,56S,63S,68S,75S,80S)-5,12,20,27,35,42,50,57,62,69,74,81-dodecazatridecacyclo[29.29.10.1016,46.13,59.114,18.129,33.144,48.06,11.021,26.036,41.051,56.063,68.075,80]tetraoctaconta-1(60),2,4,12,14(84),15,17,19,27,29(83),30,32,34,42,44(72),45,47,49,57,59(71),61,69,73,81-tetracosaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,11S,21S,26S,36S,41S,51S,56S,63S,68S,75S,80S)-5,12,20,27,35,42,50,57,62,69,74,81-dodecazatridecacyclo[29.29.10.1016,46.13,59.114,18.129,33.144,48.06,11.021,26.036,41.051,56.063,68.075,80]tetraoctaconta-1(60),2,4,12,14(84),15,17,19,27,29(83),30,32,34,42,44(72),45,47,49,57,59(71),61,69,73,81-tetracosaene?
The IUPAC name of (6S,11S,21S,26S,36S,41S,51S,56S,63S,68S,75S,80S)-5,12,20,27,35,42,50,57,62,69,74,81-dodecazatridecacyclo[29.29.10.1016,46.13,59.114,18.129,33.144,48.06,11.021,26.036,41.051,56.063,68.075,80]tetraoctaconta-1(60),2,4,12,14(84),15,17,19,27,29(83),30,32,34,42,44(72),45,47,49,57,59(71),61,69,73,81-tetracosaene (CID 70680112) is (6S,11S,21S,26S,36S,41S,51S,56S,63S,68S,75S,80S)-5,12,20,27,35,42,50,57,62,69,74,81-dodecazatridecacyclo[29.29.10.1016,46.13,59.114,18.129,33.144,48.06,11.021,26.036,41.051,56.063,68.075,80]tetraoctaconta-1(60),2,4,12,14(84),15,17,19,27,29(83),30,32,34,42,44(72),45,47,49,57,59(71),61,69,73,81-tetracosaene.
What is the SMILES notation for (6S,11S,21S,26S,36S,41S,51S,56S,63S,68S,75S,80S)-5,12,20,27,35,42,50,57,62,69,74,81-dodecazatridecacyclo[29.29.10.1016,46.13,59.114,18.129,33.144,48.06,11.021,26.036,41.051,56.063,68.075,80]tetraoctaconta-1(60),2,4,12,14(84),15,17,19,27,29(83),30,32,34,42,44(72),45,47,49,57,59(71),61,69,73,81-tetracosaene?
The canonical SMILES for (6S,11S,21S,26S,36S,41S,51S,56S,63S,68S,75S,80S)-5,12,20,27,35,42,50,57,62,69,74,81-dodecazatridecacyclo[29.29.10.1016,46.13,59.114,18.129,33.144,48.06,11.021,26.036,41.051,56.063,68.075,80]tetraoctaconta-1(60),2,4,12,14(84),15,17,19,27,29(83),30,32,34,42,44(72),45,47,49,57,59(71),61,69,73,81-tetracosaene is C1=N[C@@H]2CCCC[C@H]2/N=C\c2cc3cc(c2)/C=N/[C@@H]2CCCC[C@H]2/N=C/c2cc4cc(c2)/C=N/[C@@H]2CCCC[C@H]2/N=C\c2cc(cc(c2)/C=N/[C@H]2CCCC[C@@H]2/N=C\c2cc1cc(c2)/C=N/[C@H]1CCCC[C@@H]1/N=C\4)/C=N\[C@H]1CCCC[C@@H]1/N=C\3.
What is the InChIKey of (6S,11S,21S,26S,36S,41S,51S,56S,63S,68S,75S,80S)-5,12,20,27,35,42,50,57,62,69,74,81-dodecazatridecacyclo[29.29.10.1016,46.13,59.114,18.129,33.144,48.06,11.021,26.036,41.051,56.063,68.075,80]tetraoctaconta-1(60),2,4,12,14(84),15,17,19,27,29(83),30,32,34,42,44(72),45,47,49,57,59(71),61,69,73,81-tetracosaene?
The InChIKey is VIMCYPYFNMOHLL-LXBUOUIXSA-N. The full InChI is InChI=1S/C72H84N12/c1-2-14-62-61(13-1)73-37-49-25-51-29-52(26-49)40-76-64-16-4-6-18-66(64)80-44-56-32-58-36-60(34-56)48-84-72-24-12-11-23-71(72)83-47-59-33-55(43-79-65-17-5-3-15-63(65)75-39-51)31-57(35-59)45-81-69-21-9-7-19-67(69)77-41-53-27-50(38-74-62)28-54(30-53)42-78-68-20-8-10-22-70(68)82-46-58/h25-48,61-72H,1-24H2/b73-37-,74-38-,75-39-,76-40+,77-41+,78-42-,79-43+,80-44-,81-45+,82-46?,83-47-,84-48+/t61-,62-,63+,64-,65+,66-,67+,68+,69+,70+,71-,72-/m0/s1.
What are the key properties of (6S,11S,21S,26S,36S,41S,51S,56S,63S,68S,75S,80S)-5,12,20,27,35,42,50,57,62,69,74,81-dodecazatridecacyclo[29.29.10.1016,46.13,59.114,18.129,33.144,48.06,11.021,26.036,41.051,56.063,68.075,80]tetraoctaconta-1(60),2,4,12,14(84),15,17,19,27,29(83),30,32,34,42,44(72),45,47,49,57,59(71),61,69,73,81-tetracosaene?
(6S,11S,21S,26S,36S,41S,51S,56S,63S,68S,75S,80S)-5,12,20,27,35,42,50,57,62,69,74,81-dodecazatridecacyclo[29.29.10.1016,46.13,59.114,18.129,33.144,48.06,11.021,26.036,41.051,56.063,68.075,80]tetraoctaconta-1(60),2,4,12,14(84),15,17,19,27,29(83),30,32,34,42,44(72),45,47,49,57,59(71),61,69,73,81-tetracosaene has a molecular weight of 1117.55 g/mol, XLogP of 13.72, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,11S,21S,26S,36S,41S,51S,56S,63S,68S,75S,80S)-5,12,20,27,35,42,50,57,62,69,74,81-dodecazatridecacyclo[29.29.10.1016,46.13,59.114,18.129,33.144,48.06,11.021,26.036,41.051,56.063,68.075,80]tetraoctaconta-1(60),2,4,12,14(84),15,17,19,27,29(83),30,32,34,42,44(72),45,47,49,57,59(71),61,69,73,81-tetracosaene is sourced from PubChem (CID 70680112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).