azidobenzene;61,65,69,73-tetrahexyl-2,13,17,28,32,43,47,58-octaoxa-4,11,19,26,34,41,49,56-octazaheptadecacyclo[57.15.1.160,74.03,12.05,10.014,72.016,70.018,27.020,25.029,68.031,66.033,42.035,40.044,64.046,62.048,57.050,55]hexaheptaconta-1(75),3,5,7,9,11,14,16(70),18,20,22,24,26,29,31(66),33,35,37,39,41,44(64),45,48,50,52,54,56,59,62,67,71,74(76)-dotriacontaene

C90H85N11O8 — CID 139038341

IUPACazidobenzene;61,65,69,73-tetrahexyl-2,13,17,28,32,43,47,58-octaoxa-4,11,19,26,34,41,49,56-octazaheptadecacyclo[57.15.1.160,74.03,12.05,10.014,72.016,70.018,27.020,25.029,68.031,66.033,42.035,40.044,64.046,62.048,57.050,55]hexaheptaconta-1(75),3,5,7,9,11,14,16(70),18,20,22,24,26,29,31(66),33,35,37,39,41,44(64),45,48,50,52,54,56,59,62,67,71,74(76)-dotriacontaene
SMILESCCCCCC[C@H]1c2cc3c4cc2Oc2nc5ccccc5nc2Oc2cc5c(cc21)[C@H](CCCCCC)c1cc2c(cc1Oc1nc6ccccc6nc1O5)Oc1nc5ccccc5nc1Oc1cc(c(cc1[C@H]2CCCCCC)[C@@H]3CCCCCC)Oc1nc2ccccc2nc1O4.[N-]=[N+]=Nc1ccccc1
InChIInChI=1S/C84H80N8O8.C6H5N3/c1-5-9-13-17-29-49-53-41-55-50(30-18-14-10-6-2)57-43-59-52(32-20-16-12-8-4)60-44-58-51(31-19-15-11-7-3)56-42-54(49)70-46-72(56)96-80-82(90-66-38-26-24-36-64(66)88-80)98-74(58)48-76(60)100-84-83(91-67-39-27-28-40-68(67)92-84)99-75(59)47-73(57)97-81-79(87-63-35-23-25-37-65(63)89-81)95-71(55)45-69(53)93-77-78(94-70)86-62-34-22-21-33-61(62)85-77;7-9-8-6-4-2-1-3-5-6/h21-28,33-52H,5-20,29-32H2,1-4H3;1-5H/t49-,50+,51-,52+;
InChIKeySKWDGAUHEMICCX-FOFGSROKSA-N
MW1448.74 g/mol
LogP26.40
Rot. Bonds21

About azidobenzene;61,65,69,73-tetrahexyl-2,13,17,28,32,43,47,58-octaoxa-4,11,19,26,34,41,49,56-octazaheptadecacyclo[57.15.1.160,74.03,12.05,10.014,72.016,70.018,27.020,25.029,68.031,66.033,42.035,40.044,64.046,62.048,57.050,55]hexaheptaconta-1(75),3,5,7,9,11,14,16(70),18,20,22,24,26,29,31(66),33,35,37,39,41,44(64),45,48,50,52,54,56,59,62,67,71,74(76)-dotriacontaene

azidobenzene;61,65,69,73-tetrahexyl-2,13,17,28,32,43,47,58-octaoxa-4,11,19,26,34,41,49,56-octazaheptadecacyclo[57.15.1.160,74.03,12.05,10.014,72.016,70.018,27.020,25.029,68.031,66.033,42.035,40.044,64.046,62.048,57.050,55]hexaheptaconta-1(75),3,5,7,9,11,14,16(70),18,20,22,24,26,29,31(66),33,35,37,39,41,44(64),45,48,50,52,54,56,59,62,67,71,74(76)-dotriacontaene (PubChem CID 139038341) has the molecular formula C90H85N11O8 and a molecular weight of 1448.74 g/mol. Its IUPAC name is azidobenzene;61,65,69,73-tetrahexyl-2,13,17,28,32,43,47,58-octaoxa-4,11,19,26,34,41,49,56-octazaheptadecacyclo[57.15.1.160,74.03,12.05,10.014,72.016,70.018,27.020,25.029,68.031,66.033,42.035,40.044,64.046,62.048,57.050,55]hexaheptaconta-1(75),3,5,7,9,11,14,16(70),18,20,22,24,26,29,31(66),33,35,37,39,41,44(64),45,48,50,52,54,56,59,62,67,71,74(76)-dotriacontaene.

Molecular Properties

Compound Nameazidobenzene;61,65,69,73-tetrahexyl-2,13,17,28,32,43,47,58-octaoxa-4,11,19,26,34,41,49,56-octazaheptadecacyclo[57.15.1.160,74.03,12.05,10.014,72.016,70.018,27.020,25.029,68.031,66.033,42.035,40.044,64.046,62.048,57.050,55]hexaheptaconta-1(75),3,5,7,9,11,14,16(70),18,20,22,24,26,29,31(66),33,35,37,39,41,44(64),45,48,50,52,54,56,59,62,67,71,74(76)-dotriacontaene
PubChem CID139038341
Molecular FormulaC90H85N11O8
Molecular Weight1448.74 g/mol
Exact Mass1447.66
IUPAC Nameazidobenzene;61,65,69,73-tetrahexyl-2,13,17,28,32,43,47,58-octaoxa-4,11,19,26,34,41,49,56-octazaheptadecacyclo[57.15.1.160,74.03,12.05,10.014,72.016,70.018,27.020,25.029,68.031,66.033,42.035,40.044,64.046,62.048,57.050,55]hexaheptaconta-1(75),3,5,7,9,11,14,16(70),18,20,22,24,26,29,31(66),33,35,37,39,41,44(64),45,48,50,52,54,56,59,62,67,71,74(76)-dotriacontaene
SMILESCCCCCC[C@H]1c2cc3c4cc2Oc2nc5ccccc5nc2Oc2cc5c(cc21)[C@H](CCCCCC)c1cc2c(cc1Oc1nc6ccccc6nc1O5)Oc1nc5ccccc5nc1Oc1cc(c(cc1[C@H]2CCCCCC)[C@@H]3CCCCCC)Oc1nc2ccccc2nc1O4.[N-]=[N+]=Nc1ccccc1
InChIInChI=1S/C84H80N8O8.C6H5N3/c1-5-9-13-17-29-49-53-41-55-50(30-18-14-10-6-2)57-43-59-52(32-20-16-12-8-4)60-44-58-51(31-19-15-11-7-3)56-42-54(49)70-46-72(56)96-80-82(90-66-38-26-24-36-64(66)88-80)98-74(58)48-76(60)100-84-83(91-67-39-27-28-40-68(67)92-84)99-75(59)47-73(57)97-81-79(87-63-35-23-25-37-65(63)89-81)95-71(55)45-69(53)93-77-78(94-70)86-62-34-22-21-33-61(62)85-77;7-9-8-6-4-2-1-3-5-6/h21-28,33-52H,5-20,29-32H2,1-4H3;1-5H/t49-,50+,51-,52+;
InChIKeySKWDGAUHEMICCX-FOFGSROKSA-N
XLogP26.40
TPSA225.72 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds21
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001448.74
LogP ≤ 526.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze azidobenzene;61,65,69,73-tetrahexyl-2,13,17,28,32,43,47,58-octaoxa-4,11,19,26,34,41,49,56-octazaheptadecacyclo[57.15.1.160,74.03,12.05,10.014,72.016,70.018,27.020,25.029,68.031,66.033,42.035,40.044,64.046,62.048,57.050,55]hexaheptaconta-1(75),3,5,7,9,11,14,16(70),18,20,22,24,26,29,31(66),33,35,37,39,41,44(64),45,48,50,52,54,56,59,62,67,71,74(76)-dotriacontaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of azidobenzene;61,65,69,73-tetrahexyl-2,13,17,28,32,43,47,58-octaoxa-4,11,19,26,34,41,49,56-octazaheptadecacyclo[57.15.1.160,74.03,12.05,10.014,72.016,70.018,27.020,25.029,68.031,66.033,42.035,40.044,64.046,62.048,57.050,55]hexaheptaconta-1(75),3,5,7,9,11,14,16(70),18,20,22,24,26,29,31(66),33,35,37,39,41,44(64),45,48,50,52,54,56,59,62,67,71,74(76)-dotriacontaene?
The IUPAC name of azidobenzene;61,65,69,73-tetrahexyl-2,13,17,28,32,43,47,58-octaoxa-4,11,19,26,34,41,49,56-octazaheptadecacyclo[57.15.1.160,74.03,12.05,10.014,72.016,70.018,27.020,25.029,68.031,66.033,42.035,40.044,64.046,62.048,57.050,55]hexaheptaconta-1(75),3,5,7,9,11,14,16(70),18,20,22,24,26,29,31(66),33,35,37,39,41,44(64),45,48,50,52,54,56,59,62,67,71,74(76)-dotriacontaene (CID 139038341) is azidobenzene;61,65,69,73-tetrahexyl-2,13,17,28,32,43,47,58-octaoxa-4,11,19,26,34,41,49,56-octazaheptadecacyclo[57.15.1.160,74.03,12.05,10.014,72.016,70.018,27.020,25.029,68.031,66.033,42.035,40.044,64.046,62.048,57.050,55]hexaheptaconta-1(75),3,5,7,9,11,14,16(70),18,20,22,24,26,29,31(66),33,35,37,39,41,44(64),45,48,50,52,54,56,59,62,67,71,74(76)-dotriacontaene.
What is the SMILES notation for azidobenzene;61,65,69,73-tetrahexyl-2,13,17,28,32,43,47,58-octaoxa-4,11,19,26,34,41,49,56-octazaheptadecacyclo[57.15.1.160,74.03,12.05,10.014,72.016,70.018,27.020,25.029,68.031,66.033,42.035,40.044,64.046,62.048,57.050,55]hexaheptaconta-1(75),3,5,7,9,11,14,16(70),18,20,22,24,26,29,31(66),33,35,37,39,41,44(64),45,48,50,52,54,56,59,62,67,71,74(76)-dotriacontaene?
The canonical SMILES for azidobenzene;61,65,69,73-tetrahexyl-2,13,17,28,32,43,47,58-octaoxa-4,11,19,26,34,41,49,56-octazaheptadecacyclo[57.15.1.160,74.03,12.05,10.014,72.016,70.018,27.020,25.029,68.031,66.033,42.035,40.044,64.046,62.048,57.050,55]hexaheptaconta-1(75),3,5,7,9,11,14,16(70),18,20,22,24,26,29,31(66),33,35,37,39,41,44(64),45,48,50,52,54,56,59,62,67,71,74(76)-dotriacontaene is CCCCCC[C@H]1c2cc3c4cc2Oc2nc5ccccc5nc2Oc2cc5c(cc21)[C@H](CCCCCC)c1cc2c(cc1Oc1nc6ccccc6nc1O5)Oc1nc5ccccc5nc1Oc1cc(c(cc1[C@H]2CCCCCC)[C@@H]3CCCCCC)Oc1nc2ccccc2nc1O4.[N-]=[N+]=Nc1ccccc1.
What is the InChIKey of azidobenzene;61,65,69,73-tetrahexyl-2,13,17,28,32,43,47,58-octaoxa-4,11,19,26,34,41,49,56-octazaheptadecacyclo[57.15.1.160,74.03,12.05,10.014,72.016,70.018,27.020,25.029,68.031,66.033,42.035,40.044,64.046,62.048,57.050,55]hexaheptaconta-1(75),3,5,7,9,11,14,16(70),18,20,22,24,26,29,31(66),33,35,37,39,41,44(64),45,48,50,52,54,56,59,62,67,71,74(76)-dotriacontaene?
The InChIKey is SKWDGAUHEMICCX-FOFGSROKSA-N. The full InChI is InChI=1S/C84H80N8O8.C6H5N3/c1-5-9-13-17-29-49-53-41-55-50(30-18-14-10-6-2)57-43-59-52(32-20-16-12-8-4)60-44-58-51(31-19-15-11-7-3)56-42-54(49)70-46-72(56)96-80-82(90-66-38-26-24-36-64(66)88-80)98-74(58)48-76(60)100-84-83(91-67-39-27-28-40-68(67)92-84)99-75(59)47-73(57)97-81-79(87-63-35-23-25-37-65(63)89-81)95-71(55)45-69(53)93-77-78(94-70)86-62-34-22-21-33-61(62)85-77;7-9-8-6-4-2-1-3-5-6/h21-28,33-52H,5-20,29-32H2,1-4H3;1-5H/t49-,50+,51-,52+;.
What are the key properties of azidobenzene;61,65,69,73-tetrahexyl-2,13,17,28,32,43,47,58-octaoxa-4,11,19,26,34,41,49,56-octazaheptadecacyclo[57.15.1.160,74.03,12.05,10.014,72.016,70.018,27.020,25.029,68.031,66.033,42.035,40.044,64.046,62.048,57.050,55]hexaheptaconta-1(75),3,5,7,9,11,14,16(70),18,20,22,24,26,29,31(66),33,35,37,39,41,44(64),45,48,50,52,54,56,59,62,67,71,74(76)-dotriacontaene?
azidobenzene;61,65,69,73-tetrahexyl-2,13,17,28,32,43,47,58-octaoxa-4,11,19,26,34,41,49,56-octazaheptadecacyclo[57.15.1.160,74.03,12.05,10.014,72.016,70.018,27.020,25.029,68.031,66.033,42.035,40.044,64.046,62.048,57.050,55]hexaheptaconta-1(75),3,5,7,9,11,14,16(70),18,20,22,24,26,29,31(66),33,35,37,39,41,44(64),45,48,50,52,54,56,59,62,67,71,74(76)-dotriacontaene has a molecular weight of 1448.74 g/mol, XLogP of 26.40, 21 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for azidobenzene;61,65,69,73-tetrahexyl-2,13,17,28,32,43,47,58-octaoxa-4,11,19,26,34,41,49,56-octazaheptadecacyclo[57.15.1.160,74.03,12.05,10.014,72.016,70.018,27.020,25.029,68.031,66.033,42.035,40.044,64.046,62.048,57.050,55]hexaheptaconta-1(75),3,5,7,9,11,14,16(70),18,20,22,24,26,29,31(66),33,35,37,39,41,44(64),45,48,50,52,54,56,59,62,67,71,74(76)-dotriacontaene is sourced from PubChem (CID 139038341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).