2,5,8,11,20,23,26,29-octazaheptacyclo[28.6.6.612,19.013,18.031,36.037,42.043,48]octatetraconta-1(36),12(48),13,15,17,19(43),30,32,34,37,39,41,44,46-tetradecaene

C40H48N8 — CID 102322081

IUPAC2,5,8,11,20,23,26,29-octazaheptacyclo[28.6.6.612,19.013,18.031,36.037,42.043,48]octatetraconta-1(36),12(48),13,15,17,19(43),30,32,34,37,39,41,44,46-tetradecaene
SMILESc1ccc2c3c4ccccc4c(c2c1)NCCNCCNCCNc1c2ccccc2c(c2ccccc12)NCCNCCNCCN3
InChIInChI=1S/C40H48N8/c1-2-10-30-29(9-1)37-31-11-3-4-12-32(31)38(30)46-26-22-42-19-20-44-24-28-48-40-35-15-7-5-13-33(35)39(34-14-6-8-16-36(34)40)47-27-23-43-18-17-41-21-25-45-37/h1-16,41-48H,17-28H2
InChIKeySUWCUYQBINRXAL-UHFFFAOYSA-N
MW640.88 g/mol
LogP6.02
Rot. Bonds

About 2,5,8,11,20,23,26,29-octazaheptacyclo[28.6.6.612,19.013,18.031,36.037,42.043,48]octatetraconta-1(36),12(48),13,15,17,19(43),30,32,34,37,39,41,44,46-tetradecaene

2,5,8,11,20,23,26,29-octazaheptacyclo[28.6.6.612,19.013,18.031,36.037,42.043,48]octatetraconta-1(36),12(48),13,15,17,19(43),30,32,34,37,39,41,44,46-tetradecaene (PubChem CID 102322081) has the molecular formula C40H48N8 and a molecular weight of 640.88 g/mol. Its IUPAC name is 2,5,8,11,20,23,26,29-octazaheptacyclo[28.6.6.612,19.013,18.031,36.037,42.043,48]octatetraconta-1(36),12(48),13,15,17,19(43),30,32,34,37,39,41,44,46-tetradecaene.

Molecular Properties

Compound Name2,5,8,11,20,23,26,29-octazaheptacyclo[28.6.6.612,19.013,18.031,36.037,42.043,48]octatetraconta-1(36),12(48),13,15,17,19(43),30,32,34,37,39,41,44,46-tetradecaene
PubChem CID102322081
Molecular FormulaC40H48N8
Molecular Weight640.88 g/mol
Exact Mass640.40
IUPAC Name2,5,8,11,20,23,26,29-octazaheptacyclo[28.6.6.612,19.013,18.031,36.037,42.043,48]octatetraconta-1(36),12(48),13,15,17,19(43),30,32,34,37,39,41,44,46-tetradecaene
SMILESc1ccc2c3c4ccccc4c(c2c1)NCCNCCNCCNc1c2ccccc2c(c2ccccc12)NCCNCCNCCN3
InChIInChI=1S/C40H48N8/c1-2-10-30-29(9-1)37-31-11-3-4-12-32(31)38(30)46-26-22-42-19-20-44-24-28-48-40-35-15-7-5-13-33(35)39(34-14-6-8-16-36(34)40)47-27-23-43-18-17-41-21-25-45-37/h1-16,41-48H,17-28H2
InChIKeySUWCUYQBINRXAL-UHFFFAOYSA-N
XLogP6.02
TPSA96.24 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500640.88
LogP ≤ 56.02
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'crown_ether', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 2,5,8,11,20,23,26,29-octazaheptacyclo[28.6.6.612,19.013,18.031,36.037,42.043,48]octatetraconta-1(36),12(48),13,15,17,19(43),30,32,34,37,39,41,44,46-tetradecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,5,8,11,20,23,26,29-octazaheptacyclo[28.6.6.612,19.013,18.031,36.037,42.043,48]octatetraconta-1(36),12(48),13,15,17,19(43),30,32,34,37,39,41,44,46-tetradecaene?
The IUPAC name of 2,5,8,11,20,23,26,29-octazaheptacyclo[28.6.6.612,19.013,18.031,36.037,42.043,48]octatetraconta-1(36),12(48),13,15,17,19(43),30,32,34,37,39,41,44,46-tetradecaene (CID 102322081) is 2,5,8,11,20,23,26,29-octazaheptacyclo[28.6.6.612,19.013,18.031,36.037,42.043,48]octatetraconta-1(36),12(48),13,15,17,19(43),30,32,34,37,39,41,44,46-tetradecaene.
What is the SMILES notation for 2,5,8,11,20,23,26,29-octazaheptacyclo[28.6.6.612,19.013,18.031,36.037,42.043,48]octatetraconta-1(36),12(48),13,15,17,19(43),30,32,34,37,39,41,44,46-tetradecaene?
The canonical SMILES for 2,5,8,11,20,23,26,29-octazaheptacyclo[28.6.6.612,19.013,18.031,36.037,42.043,48]octatetraconta-1(36),12(48),13,15,17,19(43),30,32,34,37,39,41,44,46-tetradecaene is c1ccc2c3c4ccccc4c(c2c1)NCCNCCNCCNc1c2ccccc2c(c2ccccc12)NCCNCCNCCN3.
What is the InChIKey of 2,5,8,11,20,23,26,29-octazaheptacyclo[28.6.6.612,19.013,18.031,36.037,42.043,48]octatetraconta-1(36),12(48),13,15,17,19(43),30,32,34,37,39,41,44,46-tetradecaene?
The InChIKey is SUWCUYQBINRXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48N8/c1-2-10-30-29(9-1)37-31-11-3-4-12-32(31)38(30)46-26-22-42-19-20-44-24-28-48-40-35-15-7-5-13-33(35)39(34-14-6-8-16-36(34)40)47-27-23-43-18-17-41-21-25-45-37/h1-16,41-48H,17-28H2.
What are the key properties of 2,5,8,11,20,23,26,29-octazaheptacyclo[28.6.6.612,19.013,18.031,36.037,42.043,48]octatetraconta-1(36),12(48),13,15,17,19(43),30,32,34,37,39,41,44,46-tetradecaene?
2,5,8,11,20,23,26,29-octazaheptacyclo[28.6.6.612,19.013,18.031,36.037,42.043,48]octatetraconta-1(36),12(48),13,15,17,19(43),30,32,34,37,39,41,44,46-tetradecaene has a molecular weight of 640.88 g/mol, XLogP of 6.02, 0 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,8,11,20,23,26,29-octazaheptacyclo[28.6.6.612,19.013,18.031,36.037,42.043,48]octatetraconta-1(36),12(48),13,15,17,19(43),30,32,34,37,39,41,44,46-tetradecaene is sourced from PubChem (CID 102322081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).