6-(11,20,29,38,40,41-hexaza-2,39-diazoniadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]hentetraconta-2(10),3(40),4(9),5,7,11,13,15,17,19,21(39),22,24,26,28,30,32,34,36-nonadecaen-6-yl)-11,20,29,38,40,41-hexaza-2,39-diazoniadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]hentetraconta-2(10),3(40),4(9),5,7,11,13,15,17,19,21(39),22,24,26,28,30,32,34,36-nonadecaene

C66H30N16+4 — CID 58400777

IUPAC6-(11,20,29,38,40,41-hexaza-2,39-diazoniadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]hentetraconta-2(10),3(40),4(9),5,7,11,13,15,17,19,21(39),22,24,26,28,30,32,34,36-nonadecaen-6-yl)-11,20,29,38,40,41-hexaza-2,39-diazoniadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]hentetraconta-2(10),3(40),4(9),5,7,11,13,15,17,19,21(39),22,24,26,28,30,32,34,36-nonadecaene
SMILESc1ccc2c(c1)C1=Nc3c4ccccc4c4n3C35n6c(c7ccccc7c6=NC6=[N+]3C(=N4)c3cc(-c4ccc7c(c4)C4=Nc8c9ccccc9c9n8C8%10n%11c(c%12ccccc%12c%11=NC7=[N+]48)=NC4=[N+]%10C(=N9)c7ccccc74)ccc36)=NC2=[N+]15
InChIInChI=1S/C66H30N16/c1-3-15-35-33(13-1)49-67-53-37-17-5-7-19-39(37)57-71-61-45-27-25-31(29-47(45)63-73-59-43-23-11-9-21-41(43)55-69-51(35)75(49)65(77(53)57,79(55)59)81(61)63)32-26-28-46-48(30-32)64-74-60-44-24-12-10-22-42(44)56-70-52-36-16-4-2-14-34(36)50-68-54-38-18-6-8-20-40(38)58-72-62(46)82(64)66(76(50)52,78(54)58)80(56)60/h1-30H/q+4
InChIKeyPFPQXTKUFPHIIN-UHFFFAOYSA-N
MW1047.08 g/mol
LogP7.40
Rot. Bonds1

About 6-(11,20,29,38,40,41-hexaza-2,39-diazoniadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]hentetraconta-2(10),3(40),4(9),5,7,11,13,15,17,19,21(39),22,24,26,28,30,32,34,36-nonadecaen-6-yl)-11,20,29,38,40,41-hexaza-2,39-diazoniadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]hentetraconta-2(10),3(40),4(9),5,7,11,13,15,17,19,21(39),22,24,26,28,30,32,34,36-nonadecaene

6-(11,20,29,38,40,41-hexaza-2,39-diazoniadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]hentetraconta-2(10),3(40),4(9),5,7,11,13,15,17,19,21(39),22,24,26,28,30,32,34,36-nonadecaen-6-yl)-11,20,29,38,40,41-hexaza-2,39-diazoniadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]hentetraconta-2(10),3(40),4(9),5,7,11,13,15,17,19,21(39),22,24,26,28,30,32,34,36-nonadecaene (PubChem CID 58400777) has the molecular formula C66H30N16+4 and a molecular weight of 1047.08 g/mol. Its IUPAC name is 6-(11,20,29,38,40,41-hexaza-2,39-diazoniadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]hentetraconta-2(10),3(40),4(9),5,7,11,13,15,17,19,21(39),22,24,26,28,30,32,34,36-nonadecaen-6-yl)-11,20,29,38,40,41-hexaza-2,39-diazoniadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]hentetraconta-2(10),3(40),4(9),5,7,11,13,15,17,19,21(39),22,24,26,28,30,32,34,36-nonadecaene.

Molecular Properties

Compound Name6-(11,20,29,38,40,41-hexaza-2,39-diazoniadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]hentetraconta-2(10),3(40),4(9),5,7,11,13,15,17,19,21(39),22,24,26,28,30,32,34,36-nonadecaen-6-yl)-11,20,29,38,40,41-hexaza-2,39-diazoniadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]hentetraconta-2(10),3(40),4(9),5,7,11,13,15,17,19,21(39),22,24,26,28,30,32,34,36-nonadecaene
PubChem CID58400777
Molecular FormulaC66H30N16+4
Molecular Weight1047.08 g/mol
Exact Mass1046.28
IUPAC Name6-(11,20,29,38,40,41-hexaza-2,39-diazoniadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]hentetraconta-2(10),3(40),4(9),5,7,11,13,15,17,19,21(39),22,24,26,28,30,32,34,36-nonadecaen-6-yl)-11,20,29,38,40,41-hexaza-2,39-diazoniadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]hentetraconta-2(10),3(40),4(9),5,7,11,13,15,17,19,21(39),22,24,26,28,30,32,34,36-nonadecaene
SMILESc1ccc2c(c1)C1=Nc3c4ccccc4c4n3C35n6c(c7ccccc7c6=NC6=[N+]3C(=N4)c3cc(-c4ccc7c(c4)C4=Nc8c9ccccc9c9n8C8%10n%11c(c%12ccccc%12c%11=NC7=[N+]48)=NC4=[N+]%10C(=N9)c7ccccc74)ccc36)=NC2=[N+]15
InChIInChI=1S/C66H30N16/c1-3-15-35-33(13-1)49-67-53-37-17-5-7-19-39(37)57-71-61-45-27-25-31(29-47(45)63-73-59-43-23-11-9-21-41(43)55-69-51(35)75(49)65(77(53)57,79(55)59)81(61)63)32-26-28-46-48(30-32)64-74-60-44-24-12-10-22-42(44)56-70-52-36-16-4-2-14-34(36)50-68-54-38-18-6-8-20-40(38)58-72-62(46)82(64)66(76(50)52,78(54)58)80(56)60/h1-30H/q+4
InChIKeyPFPQXTKUFPHIIN-UHFFFAOYSA-N
XLogP7.40
TPSA130.64 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds1
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001047.08
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 6-(11,20,29,38,40,41-hexaza-2,39-diazoniadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]hentetraconta-2(10),3(40),4(9),5,7,11,13,15,17,19,21(39),22,24,26,28,30,32,34,36-nonadecaen-6-yl)-11,20,29,38,40,41-hexaza-2,39-diazoniadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]hentetraconta-2(10),3(40),4(9),5,7,11,13,15,17,19,21(39),22,24,26,28,30,32,34,36-nonadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(11,20,29,38,40,41-hexaza-2,39-diazoniadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]hentetraconta-2(10),3(40),4(9),5,7,11,13,15,17,19,21(39),22,24,26,28,30,32,34,36-nonadecaen-6-yl)-11,20,29,38,40,41-hexaza-2,39-diazoniadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]hentetraconta-2(10),3(40),4(9),5,7,11,13,15,17,19,21(39),22,24,26,28,30,32,34,36-nonadecaene?
The IUPAC name of 6-(11,20,29,38,40,41-hexaza-2,39-diazoniadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]hentetraconta-2(10),3(40),4(9),5,7,11,13,15,17,19,21(39),22,24,26,28,30,32,34,36-nonadecaen-6-yl)-11,20,29,38,40,41-hexaza-2,39-diazoniadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]hentetraconta-2(10),3(40),4(9),5,7,11,13,15,17,19,21(39),22,24,26,28,30,32,34,36-nonadecaene (CID 58400777) is 6-(11,20,29,38,40,41-hexaza-2,39-diazoniadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]hentetraconta-2(10),3(40),4(9),5,7,11,13,15,17,19,21(39),22,24,26,28,30,32,34,36-nonadecaen-6-yl)-11,20,29,38,40,41-hexaza-2,39-diazoniadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]hentetraconta-2(10),3(40),4(9),5,7,11,13,15,17,19,21(39),22,24,26,28,30,32,34,36-nonadecaene.
What is the SMILES notation for 6-(11,20,29,38,40,41-hexaza-2,39-diazoniadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]hentetraconta-2(10),3(40),4(9),5,7,11,13,15,17,19,21(39),22,24,26,28,30,32,34,36-nonadecaen-6-yl)-11,20,29,38,40,41-hexaza-2,39-diazoniadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]hentetraconta-2(10),3(40),4(9),5,7,11,13,15,17,19,21(39),22,24,26,28,30,32,34,36-nonadecaene?
The canonical SMILES for 6-(11,20,29,38,40,41-hexaza-2,39-diazoniadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]hentetraconta-2(10),3(40),4(9),5,7,11,13,15,17,19,21(39),22,24,26,28,30,32,34,36-nonadecaen-6-yl)-11,20,29,38,40,41-hexaza-2,39-diazoniadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]hentetraconta-2(10),3(40),4(9),5,7,11,13,15,17,19,21(39),22,24,26,28,30,32,34,36-nonadecaene is c1ccc2c(c1)C1=Nc3c4ccccc4c4n3C35n6c(c7ccccc7c6=NC6=[N+]3C(=N4)c3cc(-c4ccc7c(c4)C4=Nc8c9ccccc9c9n8C8%10n%11c(c%12ccccc%12c%11=NC7=[N+]48)=NC4=[N+]%10C(=N9)c7ccccc74)ccc36)=NC2=[N+]15.
What is the InChIKey of 6-(11,20,29,38,40,41-hexaza-2,39-diazoniadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]hentetraconta-2(10),3(40),4(9),5,7,11,13,15,17,19,21(39),22,24,26,28,30,32,34,36-nonadecaen-6-yl)-11,20,29,38,40,41-hexaza-2,39-diazoniadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]hentetraconta-2(10),3(40),4(9),5,7,11,13,15,17,19,21(39),22,24,26,28,30,32,34,36-nonadecaene?
The InChIKey is PFPQXTKUFPHIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H30N16/c1-3-15-35-33(13-1)49-67-53-37-17-5-7-19-39(37)57-71-61-45-27-25-31(29-47(45)63-73-59-43-23-11-9-21-41(43)55-69-51(35)75(49)65(77(53)57,79(55)59)81(61)63)32-26-28-46-48(30-32)64-74-60-44-24-12-10-22-42(44)56-70-52-36-16-4-2-14-34(36)50-68-54-38-18-6-8-20-40(38)58-72-62(46)82(64)66(76(50)52,78(54)58)80(56)60/h1-30H/q+4.
What are the key properties of 6-(11,20,29,38,40,41-hexaza-2,39-diazoniadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]hentetraconta-2(10),3(40),4(9),5,7,11,13,15,17,19,21(39),22,24,26,28,30,32,34,36-nonadecaen-6-yl)-11,20,29,38,40,41-hexaza-2,39-diazoniadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]hentetraconta-2(10),3(40),4(9),5,7,11,13,15,17,19,21(39),22,24,26,28,30,32,34,36-nonadecaene?
6-(11,20,29,38,40,41-hexaza-2,39-diazoniadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]hentetraconta-2(10),3(40),4(9),5,7,11,13,15,17,19,21(39),22,24,26,28,30,32,34,36-nonadecaen-6-yl)-11,20,29,38,40,41-hexaza-2,39-diazoniadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]hentetraconta-2(10),3(40),4(9),5,7,11,13,15,17,19,21(39),22,24,26,28,30,32,34,36-nonadecaene has a molecular weight of 1047.08 g/mol, XLogP of 7.40, 1 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(11,20,29,38,40,41-hexaza-2,39-diazoniadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]hentetraconta-2(10),3(40),4(9),5,7,11,13,15,17,19,21(39),22,24,26,28,30,32,34,36-nonadecaen-6-yl)-11,20,29,38,40,41-hexaza-2,39-diazoniadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]hentetraconta-2(10),3(40),4(9),5,7,11,13,15,17,19,21(39),22,24,26,28,30,32,34,36-nonadecaene is sourced from PubChem (CID 58400777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).