3,18,23,38-tetraoxa-11,30,44-triazahexacyclo[38.3.1.04,9.012,17.024,29.032,37]tetratetraconta-1(44),4,6,8,10,12,14,16,24,26,28,30,32,34,36,40,42-heptadecaene

C37H33N3O4 — CID 101141838

IUPAC3,18,23,38-tetraoxa-11,30,44-triazahexacyclo[38.3.1.04,9.012,17.024,29.032,37]tetratetraconta-1(44),4,6,8,10,12,14,16,24,26,28,30,32,34,36,40,42-heptadecaene
SMILESC1=N\c2ccccc2OCCCCOc2ccccc2/N=C/c2ccccc2OCc2cccc(n2)COc2ccccc2/1
InChIInChI=1S/C37H33N3O4/c1-5-18-34-28(12-1)24-38-32-16-3-7-20-36(32)41-22-9-10-23-42-37-21-8-4-17-33(37)39-25-29-13-2-6-19-35(29)44-27-31-15-11-14-30(40-31)26-43-34/h1-8,11-21,24-25H,9-10,22-23,26-27H2/b38-24-,39-25+
InChIKeyVYLLCVFWOKPYHW-XKLJWPJGSA-N
MW583.69 g/mol
LogP8.29
Rot. Bonds

About 3,18,23,38-tetraoxa-11,30,44-triazahexacyclo[38.3.1.04,9.012,17.024,29.032,37]tetratetraconta-1(44),4,6,8,10,12,14,16,24,26,28,30,32,34,36,40,42-heptadecaene

3,18,23,38-tetraoxa-11,30,44-triazahexacyclo[38.3.1.04,9.012,17.024,29.032,37]tetratetraconta-1(44),4,6,8,10,12,14,16,24,26,28,30,32,34,36,40,42-heptadecaene (PubChem CID 101141838) has the molecular formula C37H33N3O4 and a molecular weight of 583.69 g/mol. Its IUPAC name is 3,18,23,38-tetraoxa-11,30,44-triazahexacyclo[38.3.1.04,9.012,17.024,29.032,37]tetratetraconta-1(44),4,6,8,10,12,14,16,24,26,28,30,32,34,36,40,42-heptadecaene.

Molecular Properties

Compound Name3,18,23,38-tetraoxa-11,30,44-triazahexacyclo[38.3.1.04,9.012,17.024,29.032,37]tetratetraconta-1(44),4,6,8,10,12,14,16,24,26,28,30,32,34,36,40,42-heptadecaene
PubChem CID101141838
Molecular FormulaC37H33N3O4
Molecular Weight583.69 g/mol
Exact Mass583.25
IUPAC Name3,18,23,38-tetraoxa-11,30,44-triazahexacyclo[38.3.1.04,9.012,17.024,29.032,37]tetratetraconta-1(44),4,6,8,10,12,14,16,24,26,28,30,32,34,36,40,42-heptadecaene
SMILESC1=N\c2ccccc2OCCCCOc2ccccc2/N=C/c2ccccc2OCc2cccc(n2)COc2ccccc2/1
InChIInChI=1S/C37H33N3O4/c1-5-18-34-28(12-1)24-38-32-16-3-7-20-36(32)41-22-9-10-23-42-37-21-8-4-17-33(37)39-25-29-13-2-6-19-35(29)44-27-31-15-11-14-30(40-31)26-43-34/h1-8,11-21,24-25H,9-10,22-23,26-27H2/b38-24-,39-25+
InChIKeyVYLLCVFWOKPYHW-XKLJWPJGSA-N
XLogP8.29
TPSA74.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.69
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3,18,23,38-tetraoxa-11,30,44-triazahexacyclo[38.3.1.04,9.012,17.024,29.032,37]tetratetraconta-1(44),4,6,8,10,12,14,16,24,26,28,30,32,34,36,40,42-heptadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,18,23,38-tetraoxa-11,30,44-triazahexacyclo[38.3.1.04,9.012,17.024,29.032,37]tetratetraconta-1(44),4,6,8,10,12,14,16,24,26,28,30,32,34,36,40,42-heptadecaene?
The IUPAC name of 3,18,23,38-tetraoxa-11,30,44-triazahexacyclo[38.3.1.04,9.012,17.024,29.032,37]tetratetraconta-1(44),4,6,8,10,12,14,16,24,26,28,30,32,34,36,40,42-heptadecaene (CID 101141838) is 3,18,23,38-tetraoxa-11,30,44-triazahexacyclo[38.3.1.04,9.012,17.024,29.032,37]tetratetraconta-1(44),4,6,8,10,12,14,16,24,26,28,30,32,34,36,40,42-heptadecaene.
What is the SMILES notation for 3,18,23,38-tetraoxa-11,30,44-triazahexacyclo[38.3.1.04,9.012,17.024,29.032,37]tetratetraconta-1(44),4,6,8,10,12,14,16,24,26,28,30,32,34,36,40,42-heptadecaene?
The canonical SMILES for 3,18,23,38-tetraoxa-11,30,44-triazahexacyclo[38.3.1.04,9.012,17.024,29.032,37]tetratetraconta-1(44),4,6,8,10,12,14,16,24,26,28,30,32,34,36,40,42-heptadecaene is C1=N\c2ccccc2OCCCCOc2ccccc2/N=C/c2ccccc2OCc2cccc(n2)COc2ccccc2/1.
What is the InChIKey of 3,18,23,38-tetraoxa-11,30,44-triazahexacyclo[38.3.1.04,9.012,17.024,29.032,37]tetratetraconta-1(44),4,6,8,10,12,14,16,24,26,28,30,32,34,36,40,42-heptadecaene?
The InChIKey is VYLLCVFWOKPYHW-XKLJWPJGSA-N. The full InChI is InChI=1S/C37H33N3O4/c1-5-18-34-28(12-1)24-38-32-16-3-7-20-36(32)41-22-9-10-23-42-37-21-8-4-17-33(37)39-25-29-13-2-6-19-35(29)44-27-31-15-11-14-30(40-31)26-43-34/h1-8,11-21,24-25H,9-10,22-23,26-27H2/b38-24-,39-25+.
What are the key properties of 3,18,23,38-tetraoxa-11,30,44-triazahexacyclo[38.3.1.04,9.012,17.024,29.032,37]tetratetraconta-1(44),4,6,8,10,12,14,16,24,26,28,30,32,34,36,40,42-heptadecaene?
3,18,23,38-tetraoxa-11,30,44-triazahexacyclo[38.3.1.04,9.012,17.024,29.032,37]tetratetraconta-1(44),4,6,8,10,12,14,16,24,26,28,30,32,34,36,40,42-heptadecaene has a molecular weight of 583.69 g/mol, XLogP of 8.29, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,18,23,38-tetraoxa-11,30,44-triazahexacyclo[38.3.1.04,9.012,17.024,29.032,37]tetratetraconta-1(44),4,6,8,10,12,14,16,24,26,28,30,32,34,36,40,42-heptadecaene is sourced from PubChem (CID 101141838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).