42,43-diazoniadodecacyclo[23.16.1.11,26.02,15.03,12.04,40.05,10.017,42.019,24.028,33.036,41.034,43]tritetraconta-2(15),3(12),5,7,9,13,17,19,21,23,25(42),26,28,30,32,34(43),36(41),37,39-nonadecaene

C41H26N2+2 — CID 159688659

IUPAC42,43-diazoniadodecacyclo[23.16.1.11,26.02,15.03,12.04,40.05,10.017,42.019,24.028,33.036,41.034,43]tritetraconta-2(15),3(12),5,7,9,13,17,19,21,23,25(42),26,28,30,32,34(43),36(41),37,39-nonadecaene
SMILESc1ccc2c(c1)Cc1ccc3c4c1C2c1cccc2c1C41[n+]4c(cc5ccccc5c4C2)-c2c4ccccc4cc([n+]21)C3
InChIInChI=1S/C41H26N2/c1-4-12-30-25(10-1)21-35-40-32-14-6-3-9-24(32)19-29-20-28-17-16-26-18-23-8-2-5-13-31(23)37-33-15-7-11-27-22-34(30)43(35)41(38(27)33,42(29)40)39(28)36(26)37/h1-17,19,21,37H,18,20,22H2/q+2
InChIKeyZADQXUWWWNYYHR-UHFFFAOYSA-N
MW546.67 g/mol
LogP7.05
Rot. Bonds

About 42,43-diazoniadodecacyclo[23.16.1.11,26.02,15.03,12.04,40.05,10.017,42.019,24.028,33.036,41.034,43]tritetraconta-2(15),3(12),5,7,9,13,17,19,21,23,25(42),26,28,30,32,34(43),36(41),37,39-nonadecaene

42,43-diazoniadodecacyclo[23.16.1.11,26.02,15.03,12.04,40.05,10.017,42.019,24.028,33.036,41.034,43]tritetraconta-2(15),3(12),5,7,9,13,17,19,21,23,25(42),26,28,30,32,34(43),36(41),37,39-nonadecaene (PubChem CID 159688659) has the molecular formula C41H26N2+2 and a molecular weight of 546.67 g/mol. Its IUPAC name is 42,43-diazoniadodecacyclo[23.16.1.11,26.02,15.03,12.04,40.05,10.017,42.019,24.028,33.036,41.034,43]tritetraconta-2(15),3(12),5,7,9,13,17,19,21,23,25(42),26,28,30,32,34(43),36(41),37,39-nonadecaene.

Molecular Properties

Compound Name42,43-diazoniadodecacyclo[23.16.1.11,26.02,15.03,12.04,40.05,10.017,42.019,24.028,33.036,41.034,43]tritetraconta-2(15),3(12),5,7,9,13,17,19,21,23,25(42),26,28,30,32,34(43),36(41),37,39-nonadecaene
PubChem CID159688659
Molecular FormulaC41H26N2+2
Molecular Weight546.67 g/mol
Exact Mass546.21
IUPAC Name42,43-diazoniadodecacyclo[23.16.1.11,26.02,15.03,12.04,40.05,10.017,42.019,24.028,33.036,41.034,43]tritetraconta-2(15),3(12),5,7,9,13,17,19,21,23,25(42),26,28,30,32,34(43),36(41),37,39-nonadecaene
SMILESc1ccc2c(c1)Cc1ccc3c4c1C2c1cccc2c1C41[n+]4c(cc5ccccc5c4C2)-c2c4ccccc4cc([n+]21)C3
InChIInChI=1S/C41H26N2/c1-4-12-30-25(10-1)21-35-40-32-14-6-3-9-24(32)19-29-20-28-17-16-26-18-23-8-2-5-13-31(23)37-33-15-7-11-27-22-34(30)43(35)41(38(27)33,42(29)40)39(28)36(26)37/h1-17,19,21,37H,18,20,22H2/q+2
InChIKeyZADQXUWWWNYYHR-UHFFFAOYSA-N
XLogP7.05
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.67
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 42,43-diazoniadodecacyclo[23.16.1.11,26.02,15.03,12.04,40.05,10.017,42.019,24.028,33.036,41.034,43]tritetraconta-2(15),3(12),5,7,9,13,17,19,21,23,25(42),26,28,30,32,34(43),36(41),37,39-nonadecaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 42,43-diazoniadodecacyclo[23.16.1.11,26.02,15.03,12.04,40.05,10.017,42.019,24.028,33.036,41.034,43]tritetraconta-2(15),3(12),5,7,9,13,17,19,21,23,25(42),26,28,30,32,34(43),36(41),37,39-nonadecaene?
The IUPAC name of 42,43-diazoniadodecacyclo[23.16.1.11,26.02,15.03,12.04,40.05,10.017,42.019,24.028,33.036,41.034,43]tritetraconta-2(15),3(12),5,7,9,13,17,19,21,23,25(42),26,28,30,32,34(43),36(41),37,39-nonadecaene (CID 159688659) is 42,43-diazoniadodecacyclo[23.16.1.11,26.02,15.03,12.04,40.05,10.017,42.019,24.028,33.036,41.034,43]tritetraconta-2(15),3(12),5,7,9,13,17,19,21,23,25(42),26,28,30,32,34(43),36(41),37,39-nonadecaene.
What is the SMILES notation for 42,43-diazoniadodecacyclo[23.16.1.11,26.02,15.03,12.04,40.05,10.017,42.019,24.028,33.036,41.034,43]tritetraconta-2(15),3(12),5,7,9,13,17,19,21,23,25(42),26,28,30,32,34(43),36(41),37,39-nonadecaene?
The canonical SMILES for 42,43-diazoniadodecacyclo[23.16.1.11,26.02,15.03,12.04,40.05,10.017,42.019,24.028,33.036,41.034,43]tritetraconta-2(15),3(12),5,7,9,13,17,19,21,23,25(42),26,28,30,32,34(43),36(41),37,39-nonadecaene is c1ccc2c(c1)Cc1ccc3c4c1C2c1cccc2c1C41[n+]4c(cc5ccccc5c4C2)-c2c4ccccc4cc([n+]21)C3.
What is the InChIKey of 42,43-diazoniadodecacyclo[23.16.1.11,26.02,15.03,12.04,40.05,10.017,42.019,24.028,33.036,41.034,43]tritetraconta-2(15),3(12),5,7,9,13,17,19,21,23,25(42),26,28,30,32,34(43),36(41),37,39-nonadecaene?
The InChIKey is ZADQXUWWWNYYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H26N2/c1-4-12-30-25(10-1)21-35-40-32-14-6-3-9-24(32)19-29-20-28-17-16-26-18-23-8-2-5-13-31(23)37-33-15-7-11-27-22-34(30)43(35)41(38(27)33,42(29)40)39(28)36(26)37/h1-17,19,21,37H,18,20,22H2/q+2.
What are the key properties of 42,43-diazoniadodecacyclo[23.16.1.11,26.02,15.03,12.04,40.05,10.017,42.019,24.028,33.036,41.034,43]tritetraconta-2(15),3(12),5,7,9,13,17,19,21,23,25(42),26,28,30,32,34(43),36(41),37,39-nonadecaene?
42,43-diazoniadodecacyclo[23.16.1.11,26.02,15.03,12.04,40.05,10.017,42.019,24.028,33.036,41.034,43]tritetraconta-2(15),3(12),5,7,9,13,17,19,21,23,25(42),26,28,30,32,34(43),36(41),37,39-nonadecaene has a molecular weight of 546.67 g/mol, XLogP of 7.05, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 42,43-diazoniadodecacyclo[23.16.1.11,26.02,15.03,12.04,40.05,10.017,42.019,24.028,33.036,41.034,43]tritetraconta-2(15),3(12),5,7,9,13,17,19,21,23,25(42),26,28,30,32,34(43),36(41),37,39-nonadecaene is sourced from PubChem (CID 159688659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).