45-azadecacyclo[22.21.0.03,22.04,9.010,15.016,21.025,44.026,31.032,37.038,43]pentatetraconta-1(24),2,4,6,8,10,12,14,16,18,20,22,26,28,30,32,34,36,38,40,42,44-docosaene

C44H27N — CID 172548353

IUPAC45-azadecacyclo[22.21.0.03,22.04,9.010,15.016,21.025,44.026,31.032,37.038,43]pentatetraconta-1(24),2,4,6,8,10,12,14,16,18,20,22,26,28,30,32,34,36,38,40,42,44-docosaene
SMILESc1ccc2c(c1)C1=Nc3cc4c(cc3C1c1ccccc1-c1ccccc1-2)-c1ccccc1-c1ccccc1-c1ccccc1-4
InChIInChI=1S/C44H27N/c1-2-14-28-27(13-1)31-17-5-7-21-35(31)39-25-41-42(26-40(39)36-22-8-6-18-32(28)36)45-44-38-24-12-10-20-34(38)30-16-4-3-15-29(30)33-19-9-11-23-37(33)43(41)44/h1-26,43H/b31-27-,32-28-,39-35-,40-36-
InChIKeyRPDJGBOOVKBSIH-FQPUZJTMSA-N
MW569.71 g/mol
LogP11.58
Rot. Bonds

About 45-azadecacyclo[22.21.0.03,22.04,9.010,15.016,21.025,44.026,31.032,37.038,43]pentatetraconta-1(24),2,4,6,8,10,12,14,16,18,20,22,26,28,30,32,34,36,38,40,42,44-docosaene

45-azadecacyclo[22.21.0.03,22.04,9.010,15.016,21.025,44.026,31.032,37.038,43]pentatetraconta-1(24),2,4,6,8,10,12,14,16,18,20,22,26,28,30,32,34,36,38,40,42,44-docosaene (PubChem CID 172548353) has the molecular formula C44H27N and a molecular weight of 569.71 g/mol. Its IUPAC name is 45-azadecacyclo[22.21.0.03,22.04,9.010,15.016,21.025,44.026,31.032,37.038,43]pentatetraconta-1(24),2,4,6,8,10,12,14,16,18,20,22,26,28,30,32,34,36,38,40,42,44-docosaene.

Molecular Properties

Compound Name45-azadecacyclo[22.21.0.03,22.04,9.010,15.016,21.025,44.026,31.032,37.038,43]pentatetraconta-1(24),2,4,6,8,10,12,14,16,18,20,22,26,28,30,32,34,36,38,40,42,44-docosaene
PubChem CID172548353
Molecular FormulaC44H27N
Molecular Weight569.71 g/mol
Exact Mass569.21
IUPAC Name45-azadecacyclo[22.21.0.03,22.04,9.010,15.016,21.025,44.026,31.032,37.038,43]pentatetraconta-1(24),2,4,6,8,10,12,14,16,18,20,22,26,28,30,32,34,36,38,40,42,44-docosaene
SMILESc1ccc2c(c1)C1=Nc3cc4c(cc3C1c1ccccc1-c1ccccc1-2)-c1ccccc1-c1ccccc1-c1ccccc1-4
InChIInChI=1S/C44H27N/c1-2-14-28-27(13-1)31-17-5-7-21-35(31)39-25-41-42(26-40(39)36-22-8-6-18-32(28)36)45-44-38-24-12-10-20-34(38)30-16-4-3-15-29(30)33-19-9-11-23-37(33)43(41)44/h1-26,43H/b31-27-,32-28-,39-35-,40-36-
InChIKeyRPDJGBOOVKBSIH-FQPUZJTMSA-N
XLogP11.58
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.71
LogP ≤ 511.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 45-azadecacyclo[22.21.0.03,22.04,9.010,15.016,21.025,44.026,31.032,37.038,43]pentatetraconta-1(24),2,4,6,8,10,12,14,16,18,20,22,26,28,30,32,34,36,38,40,42,44-docosaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 45-azadecacyclo[22.21.0.03,22.04,9.010,15.016,21.025,44.026,31.032,37.038,43]pentatetraconta-1(24),2,4,6,8,10,12,14,16,18,20,22,26,28,30,32,34,36,38,40,42,44-docosaene?
The IUPAC name of 45-azadecacyclo[22.21.0.03,22.04,9.010,15.016,21.025,44.026,31.032,37.038,43]pentatetraconta-1(24),2,4,6,8,10,12,14,16,18,20,22,26,28,30,32,34,36,38,40,42,44-docosaene (CID 172548353) is 45-azadecacyclo[22.21.0.03,22.04,9.010,15.016,21.025,44.026,31.032,37.038,43]pentatetraconta-1(24),2,4,6,8,10,12,14,16,18,20,22,26,28,30,32,34,36,38,40,42,44-docosaene.
What is the SMILES notation for 45-azadecacyclo[22.21.0.03,22.04,9.010,15.016,21.025,44.026,31.032,37.038,43]pentatetraconta-1(24),2,4,6,8,10,12,14,16,18,20,22,26,28,30,32,34,36,38,40,42,44-docosaene?
The canonical SMILES for 45-azadecacyclo[22.21.0.03,22.04,9.010,15.016,21.025,44.026,31.032,37.038,43]pentatetraconta-1(24),2,4,6,8,10,12,14,16,18,20,22,26,28,30,32,34,36,38,40,42,44-docosaene is c1ccc2c(c1)C1=Nc3cc4c(cc3C1c1ccccc1-c1ccccc1-2)-c1ccccc1-c1ccccc1-c1ccccc1-4.
What is the InChIKey of 45-azadecacyclo[22.21.0.03,22.04,9.010,15.016,21.025,44.026,31.032,37.038,43]pentatetraconta-1(24),2,4,6,8,10,12,14,16,18,20,22,26,28,30,32,34,36,38,40,42,44-docosaene?
The InChIKey is RPDJGBOOVKBSIH-FQPUZJTMSA-N. The full InChI is InChI=1S/C44H27N/c1-2-14-28-27(13-1)31-17-5-7-21-35(31)39-25-41-42(26-40(39)36-22-8-6-18-32(28)36)45-44-38-24-12-10-20-34(38)30-16-4-3-15-29(30)33-19-9-11-23-37(33)43(41)44/h1-26,43H/b31-27-,32-28-,39-35-,40-36-.
What are the key properties of 45-azadecacyclo[22.21.0.03,22.04,9.010,15.016,21.025,44.026,31.032,37.038,43]pentatetraconta-1(24),2,4,6,8,10,12,14,16,18,20,22,26,28,30,32,34,36,38,40,42,44-docosaene?
45-azadecacyclo[22.21.0.03,22.04,9.010,15.016,21.025,44.026,31.032,37.038,43]pentatetraconta-1(24),2,4,6,8,10,12,14,16,18,20,22,26,28,30,32,34,36,38,40,42,44-docosaene has a molecular weight of 569.71 g/mol, XLogP of 11.58, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 45-azadecacyclo[22.21.0.03,22.04,9.010,15.016,21.025,44.026,31.032,37.038,43]pentatetraconta-1(24),2,4,6,8,10,12,14,16,18,20,22,26,28,30,32,34,36,38,40,42,44-docosaene is sourced from PubChem (CID 172548353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).