16,31,51,66-tetrazaundecacyclo[65.3.1.14,8.111,15.132,36.139,43.146,50.018,23.024,29.053,58.059,64]hexaheptaconta-1(71),4(76),5,7,11(75),12,14,16,18,20,22,24,26,28,30,32,34,36(74),39,41,43(73),46(72),47,49,51,53,55,57,59,61,63,65,67,69-tetratriacontaen-2,9,37,44-tetrayne

C72H44N4 — CID 101474294

IUPAC16,31,51,66-tetrazaundecacyclo[65.3.1.14,8.111,15.132,36.139,43.146,50.018,23.024,29.053,58.059,64]hexaheptaconta-1(71),4(76),5,7,11(75),12,14,16,18,20,22,24,26,28,30,32,34,36(74),39,41,43(73),46(72),47,49,51,53,55,57,59,61,63,65,67,69-tetratriacontaen-2,9,37,44-tetrayne
SMILESc1c2cccc(c#cc3cccc(c3)ncc3ccccc3c3ccccc3cnc3cccc(c#cc4cccc(c#cc5cccc(c5)ncc5ccccc5c5ccccc5cnc5cccc(c#1)c5)c4)c3)c2
InChIInChI=1S/C72H44N4/c1-5-31-69-61(23-1)49-73-65-27-11-19-57(45-65)39-35-53-15-9-16-54(43-53)37-41-59-21-13-29-67(47-59)75-51-63-25-3-7-33-71(63)72-34-8-4-26-64(72)52-76-68-30-14-22-60(48-68)42-38-56-18-10-17-55(44-56)36-40-58-20-12-28-66(46-58)74-50-62-24-2-6-32-70(62)69/h1-34,43-52H/b73-49-,74-50+,75-51+,76-52-
InChIKeyJQLJOSNZPQBNHS-BVSKLTSWSA-N
MW965.17 g/mol
LogP17.63
Rot. Bonds

About 16,31,51,66-tetrazaundecacyclo[65.3.1.14,8.111,15.132,36.139,43.146,50.018,23.024,29.053,58.059,64]hexaheptaconta-1(71),4(76),5,7,11(75),12,14,16,18,20,22,24,26,28,30,32,34,36(74),39,41,43(73),46(72),47,49,51,53,55,57,59,61,63,65,67,69-tetratriacontaen-2,9,37,44-tetrayne

16,31,51,66-tetrazaundecacyclo[65.3.1.14,8.111,15.132,36.139,43.146,50.018,23.024,29.053,58.059,64]hexaheptaconta-1(71),4(76),5,7,11(75),12,14,16,18,20,22,24,26,28,30,32,34,36(74),39,41,43(73),46(72),47,49,51,53,55,57,59,61,63,65,67,69-tetratriacontaen-2,9,37,44-tetrayne (PubChem CID 101474294) has the molecular formula C72H44N4 and a molecular weight of 965.17 g/mol. Its IUPAC name is 16,31,51,66-tetrazaundecacyclo[65.3.1.14,8.111,15.132,36.139,43.146,50.018,23.024,29.053,58.059,64]hexaheptaconta-1(71),4(76),5,7,11(75),12,14,16,18,20,22,24,26,28,30,32,34,36(74),39,41,43(73),46(72),47,49,51,53,55,57,59,61,63,65,67,69-tetratriacontaen-2,9,37,44-tetrayne.

Molecular Properties

Compound Name16,31,51,66-tetrazaundecacyclo[65.3.1.14,8.111,15.132,36.139,43.146,50.018,23.024,29.053,58.059,64]hexaheptaconta-1(71),4(76),5,7,11(75),12,14,16,18,20,22,24,26,28,30,32,34,36(74),39,41,43(73),46(72),47,49,51,53,55,57,59,61,63,65,67,69-tetratriacontaen-2,9,37,44-tetrayne
PubChem CID101474294
Molecular FormulaC72H44N4
Molecular Weight965.17 g/mol
Exact Mass964.36
IUPAC Name16,31,51,66-tetrazaundecacyclo[65.3.1.14,8.111,15.132,36.139,43.146,50.018,23.024,29.053,58.059,64]hexaheptaconta-1(71),4(76),5,7,11(75),12,14,16,18,20,22,24,26,28,30,32,34,36(74),39,41,43(73),46(72),47,49,51,53,55,57,59,61,63,65,67,69-tetratriacontaen-2,9,37,44-tetrayne
SMILESc1c2cccc(c#cc3cccc(c3)ncc3ccccc3c3ccccc3cnc3cccc(c#cc4cccc(c#cc5cccc(c5)ncc5ccccc5c5ccccc5cnc5cccc(c#1)c5)c4)c3)c2
InChIInChI=1S/C72H44N4/c1-5-31-69-61(23-1)49-73-65-27-11-19-57(45-65)39-35-53-15-9-16-54(43-53)37-41-59-21-13-29-67(47-59)75-51-63-25-3-7-33-71(63)72-34-8-4-26-64(72)52-76-68-30-14-22-60(48-68)42-38-56-18-10-17-55(44-56)36-40-58-20-12-28-66(46-58)74-50-62-24-2-6-32-70(62)69/h1-34,43-52H/b73-49-,74-50+,75-51+,76-52-
InChIKeyJQLJOSNZPQBNHS-BVSKLTSWSA-N
XLogP17.63
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500965.17
LogP ≤ 517.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 16,31,51,66-tetrazaundecacyclo[65.3.1.14,8.111,15.132,36.139,43.146,50.018,23.024,29.053,58.059,64]hexaheptaconta-1(71),4(76),5,7,11(75),12,14,16,18,20,22,24,26,28,30,32,34,36(74),39,41,43(73),46(72),47,49,51,53,55,57,59,61,63,65,67,69-tetratriacontaen-2,9,37,44-tetrayne with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16,31,51,66-tetrazaundecacyclo[65.3.1.14,8.111,15.132,36.139,43.146,50.018,23.024,29.053,58.059,64]hexaheptaconta-1(71),4(76),5,7,11(75),12,14,16,18,20,22,24,26,28,30,32,34,36(74),39,41,43(73),46(72),47,49,51,53,55,57,59,61,63,65,67,69-tetratriacontaen-2,9,37,44-tetrayne?
The IUPAC name of 16,31,51,66-tetrazaundecacyclo[65.3.1.14,8.111,15.132,36.139,43.146,50.018,23.024,29.053,58.059,64]hexaheptaconta-1(71),4(76),5,7,11(75),12,14,16,18,20,22,24,26,28,30,32,34,36(74),39,41,43(73),46(72),47,49,51,53,55,57,59,61,63,65,67,69-tetratriacontaen-2,9,37,44-tetrayne (CID 101474294) is 16,31,51,66-tetrazaundecacyclo[65.3.1.14,8.111,15.132,36.139,43.146,50.018,23.024,29.053,58.059,64]hexaheptaconta-1(71),4(76),5,7,11(75),12,14,16,18,20,22,24,26,28,30,32,34,36(74),39,41,43(73),46(72),47,49,51,53,55,57,59,61,63,65,67,69-tetratriacontaen-2,9,37,44-tetrayne.
What is the SMILES notation for 16,31,51,66-tetrazaundecacyclo[65.3.1.14,8.111,15.132,36.139,43.146,50.018,23.024,29.053,58.059,64]hexaheptaconta-1(71),4(76),5,7,11(75),12,14,16,18,20,22,24,26,28,30,32,34,36(74),39,41,43(73),46(72),47,49,51,53,55,57,59,61,63,65,67,69-tetratriacontaen-2,9,37,44-tetrayne?
The canonical SMILES for 16,31,51,66-tetrazaundecacyclo[65.3.1.14,8.111,15.132,36.139,43.146,50.018,23.024,29.053,58.059,64]hexaheptaconta-1(71),4(76),5,7,11(75),12,14,16,18,20,22,24,26,28,30,32,34,36(74),39,41,43(73),46(72),47,49,51,53,55,57,59,61,63,65,67,69-tetratriacontaen-2,9,37,44-tetrayne is c1c2cccc(c#cc3cccc(c3)ncc3ccccc3c3ccccc3cnc3cccc(c#cc4cccc(c#cc5cccc(c5)ncc5ccccc5c5ccccc5cnc5cccc(c#1)c5)c4)c3)c2.
What is the InChIKey of 16,31,51,66-tetrazaundecacyclo[65.3.1.14,8.111,15.132,36.139,43.146,50.018,23.024,29.053,58.059,64]hexaheptaconta-1(71),4(76),5,7,11(75),12,14,16,18,20,22,24,26,28,30,32,34,36(74),39,41,43(73),46(72),47,49,51,53,55,57,59,61,63,65,67,69-tetratriacontaen-2,9,37,44-tetrayne?
The InChIKey is JQLJOSNZPQBNHS-BVSKLTSWSA-N. The full InChI is InChI=1S/C72H44N4/c1-5-31-69-61(23-1)49-73-65-27-11-19-57(45-65)39-35-53-15-9-16-54(43-53)37-41-59-21-13-29-67(47-59)75-51-63-25-3-7-33-71(63)72-34-8-4-26-64(72)52-76-68-30-14-22-60(48-68)42-38-56-18-10-17-55(44-56)36-40-58-20-12-28-66(46-58)74-50-62-24-2-6-32-70(62)69/h1-34,43-52H/b73-49-,74-50+,75-51+,76-52-.
What are the key properties of 16,31,51,66-tetrazaundecacyclo[65.3.1.14,8.111,15.132,36.139,43.146,50.018,23.024,29.053,58.059,64]hexaheptaconta-1(71),4(76),5,7,11(75),12,14,16,18,20,22,24,26,28,30,32,34,36(74),39,41,43(73),46(72),47,49,51,53,55,57,59,61,63,65,67,69-tetratriacontaen-2,9,37,44-tetrayne?
16,31,51,66-tetrazaundecacyclo[65.3.1.14,8.111,15.132,36.139,43.146,50.018,23.024,29.053,58.059,64]hexaheptaconta-1(71),4(76),5,7,11(75),12,14,16,18,20,22,24,26,28,30,32,34,36(74),39,41,43(73),46(72),47,49,51,53,55,57,59,61,63,65,67,69-tetratriacontaen-2,9,37,44-tetrayne has a molecular weight of 965.17 g/mol, XLogP of 17.63, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16,31,51,66-tetrazaundecacyclo[65.3.1.14,8.111,15.132,36.139,43.146,50.018,23.024,29.053,58.059,64]hexaheptaconta-1(71),4(76),5,7,11(75),12,14,16,18,20,22,24,26,28,30,32,34,36(74),39,41,43(73),46(72),47,49,51,53,55,57,59,61,63,65,67,69-tetratriacontaen-2,9,37,44-tetrayne is sourced from PubChem (CID 101474294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).