32,34,41-triazadecacyclo[23.17.1.02,23.04,9.010,15.017,22.026,31.032,43.033,42.035,40]tritetraconta-1(43),2(23),4,6,8,10,12,14,17,19,21,24,26,28,30,33,35,37,39,41-icosaene

C40H25N3 — CID 129281794

IUPAC32,34,41-triazadecacyclo[23.17.1.02,23.04,9.010,15.017,22.026,31.032,43.033,42.035,40]tritetraconta-1(43),2(23),4,6,8,10,12,14,17,19,21,24,26,28,30,33,35,37,39,41-icosaene
SMILESc1ccc2c(c1)Cc1ccccc1-c1cc3c4ccccc4n4c5nc6ccccc6nc5c(c1Cc1ccccc1-2)c34
InChIInChI=1S/C40H25N3/c1-4-14-27-24(11-1)21-25-12-2-6-16-29(25)31-23-33-30-17-7-10-20-36(30)43-39(33)37(32(31)22-26-13-3-5-15-28(26)27)38-40(43)42-35-19-9-8-18-34(35)41-38/h1-20,23H,21-22H2
InChIKeyMVHOZAUMLJIPDW-UHFFFAOYSA-N
MW547.66 g/mol
LogP9.61
Rot. Bonds

About 32,34,41-triazadecacyclo[23.17.1.02,23.04,9.010,15.017,22.026,31.032,43.033,42.035,40]tritetraconta-1(43),2(23),4,6,8,10,12,14,17,19,21,24,26,28,30,33,35,37,39,41-icosaene

32,34,41-triazadecacyclo[23.17.1.02,23.04,9.010,15.017,22.026,31.032,43.033,42.035,40]tritetraconta-1(43),2(23),4,6,8,10,12,14,17,19,21,24,26,28,30,33,35,37,39,41-icosaene (PubChem CID 129281794) has the molecular formula C40H25N3 and a molecular weight of 547.66 g/mol. Its IUPAC name is 32,34,41-triazadecacyclo[23.17.1.02,23.04,9.010,15.017,22.026,31.032,43.033,42.035,40]tritetraconta-1(43),2(23),4,6,8,10,12,14,17,19,21,24,26,28,30,33,35,37,39,41-icosaene.

Molecular Properties

Compound Name32,34,41-triazadecacyclo[23.17.1.02,23.04,9.010,15.017,22.026,31.032,43.033,42.035,40]tritetraconta-1(43),2(23),4,6,8,10,12,14,17,19,21,24,26,28,30,33,35,37,39,41-icosaene
PubChem CID129281794
Molecular FormulaC40H25N3
Molecular Weight547.66 g/mol
Exact Mass547.20
IUPAC Name32,34,41-triazadecacyclo[23.17.1.02,23.04,9.010,15.017,22.026,31.032,43.033,42.035,40]tritetraconta-1(43),2(23),4,6,8,10,12,14,17,19,21,24,26,28,30,33,35,37,39,41-icosaene
SMILESc1ccc2c(c1)Cc1ccccc1-c1cc3c4ccccc4n4c5nc6ccccc6nc5c(c1Cc1ccccc1-2)c34
InChIInChI=1S/C40H25N3/c1-4-14-27-24(11-1)21-25-12-2-6-16-29(25)31-23-33-30-17-7-10-20-36(30)43-39(33)37(32(31)22-26-13-3-5-15-28(26)27)38-40(43)42-35-19-9-8-18-34(35)41-38/h1-20,23H,21-22H2
InChIKeyMVHOZAUMLJIPDW-UHFFFAOYSA-N
XLogP9.61
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.66
LogP ≤ 59.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 32,34,41-triazadecacyclo[23.17.1.02,23.04,9.010,15.017,22.026,31.032,43.033,42.035,40]tritetraconta-1(43),2(23),4,6,8,10,12,14,17,19,21,24,26,28,30,33,35,37,39,41-icosaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 32,34,41-triazadecacyclo[23.17.1.02,23.04,9.010,15.017,22.026,31.032,43.033,42.035,40]tritetraconta-1(43),2(23),4,6,8,10,12,14,17,19,21,24,26,28,30,33,35,37,39,41-icosaene?
The IUPAC name of 32,34,41-triazadecacyclo[23.17.1.02,23.04,9.010,15.017,22.026,31.032,43.033,42.035,40]tritetraconta-1(43),2(23),4,6,8,10,12,14,17,19,21,24,26,28,30,33,35,37,39,41-icosaene (CID 129281794) is 32,34,41-triazadecacyclo[23.17.1.02,23.04,9.010,15.017,22.026,31.032,43.033,42.035,40]tritetraconta-1(43),2(23),4,6,8,10,12,14,17,19,21,24,26,28,30,33,35,37,39,41-icosaene.
What is the SMILES notation for 32,34,41-triazadecacyclo[23.17.1.02,23.04,9.010,15.017,22.026,31.032,43.033,42.035,40]tritetraconta-1(43),2(23),4,6,8,10,12,14,17,19,21,24,26,28,30,33,35,37,39,41-icosaene?
The canonical SMILES for 32,34,41-triazadecacyclo[23.17.1.02,23.04,9.010,15.017,22.026,31.032,43.033,42.035,40]tritetraconta-1(43),2(23),4,6,8,10,12,14,17,19,21,24,26,28,30,33,35,37,39,41-icosaene is c1ccc2c(c1)Cc1ccccc1-c1cc3c4ccccc4n4c5nc6ccccc6nc5c(c1Cc1ccccc1-2)c34.
What is the InChIKey of 32,34,41-triazadecacyclo[23.17.1.02,23.04,9.010,15.017,22.026,31.032,43.033,42.035,40]tritetraconta-1(43),2(23),4,6,8,10,12,14,17,19,21,24,26,28,30,33,35,37,39,41-icosaene?
The InChIKey is MVHOZAUMLJIPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H25N3/c1-4-14-27-24(11-1)21-25-12-2-6-16-29(25)31-23-33-30-17-7-10-20-36(30)43-39(33)37(32(31)22-26-13-3-5-15-28(26)27)38-40(43)42-35-19-9-8-18-34(35)41-38/h1-20,23H,21-22H2.
What are the key properties of 32,34,41-triazadecacyclo[23.17.1.02,23.04,9.010,15.017,22.026,31.032,43.033,42.035,40]tritetraconta-1(43),2(23),4,6,8,10,12,14,17,19,21,24,26,28,30,33,35,37,39,41-icosaene?
32,34,41-triazadecacyclo[23.17.1.02,23.04,9.010,15.017,22.026,31.032,43.033,42.035,40]tritetraconta-1(43),2(23),4,6,8,10,12,14,17,19,21,24,26,28,30,33,35,37,39,41-icosaene has a molecular weight of 547.66 g/mol, XLogP of 9.61, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 32,34,41-triazadecacyclo[23.17.1.02,23.04,9.010,15.017,22.026,31.032,43.033,42.035,40]tritetraconta-1(43),2(23),4,6,8,10,12,14,17,19,21,24,26,28,30,33,35,37,39,41-icosaene is sourced from PubChem (CID 129281794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).