2,6-diiodo-4-(5-oxa-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaen-8-yl)phenol

C19H13I2N3O2 — CID 153221167

IUPAC2,6-diiodo-4-(5-oxa-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaen-8-yl)phenol
SMILESOc1c(I)cc(-c2nc3ccc4[nH]ncc4c3c3c2COCC3)cc1I
InChIInChI=1S/C19H13I2N3O2/c20-13-5-9(6-14(21)19(13)25)18-12-8-26-4-3-10(12)17-11-7-22-24-15(11)1-2-16(17)23-18/h1-2,5-7,25H,3-4,8H2,(H,22,24)
InChIKeyWNRQCMGEJAGLEP-UHFFFAOYSA-N
MW569.14 g/mol
LogP4.77
Rot. Bonds1

About 2,6-diiodo-4-(5-oxa-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaen-8-yl)phenol

2,6-diiodo-4-(5-oxa-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaen-8-yl)phenol (PubChem CID 153221167) has the molecular formula C19H13I2N3O2 and a molecular weight of 569.14 g/mol. Its IUPAC name is 2,6-diiodo-4-(5-oxa-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaen-8-yl)phenol.

Molecular Properties

Compound Name2,6-diiodo-4-(5-oxa-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaen-8-yl)phenol
PubChem CID153221167
Molecular FormulaC19H13I2N3O2
Molecular Weight569.14 g/mol
Exact Mass568.91
IUPAC Name2,6-diiodo-4-(5-oxa-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaen-8-yl)phenol
SMILESOc1c(I)cc(-c2nc3ccc4[nH]ncc4c3c3c2COCC3)cc1I
InChIInChI=1S/C19H13I2N3O2/c20-13-5-9(6-14(21)19(13)25)18-12-8-26-4-3-10(12)17-11-7-22-24-15(11)1-2-16(17)23-18/h1-2,5-7,25H,3-4,8H2,(H,22,24)
InChIKeyWNRQCMGEJAGLEP-UHFFFAOYSA-N
XLogP4.77
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.14
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,6-diiodo-4-(5-oxa-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaen-8-yl)phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,6-diiodo-4-(5-oxa-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaen-8-yl)phenol?
The IUPAC name of 2,6-diiodo-4-(5-oxa-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaen-8-yl)phenol (CID 153221167) is 2,6-diiodo-4-(5-oxa-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaen-8-yl)phenol.
What is the SMILES notation for 2,6-diiodo-4-(5-oxa-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaen-8-yl)phenol?
The canonical SMILES for 2,6-diiodo-4-(5-oxa-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaen-8-yl)phenol is Oc1c(I)cc(-c2nc3ccc4[nH]ncc4c3c3c2COCC3)cc1I.
What is the InChIKey of 2,6-diiodo-4-(5-oxa-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaen-8-yl)phenol?
The InChIKey is WNRQCMGEJAGLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13I2N3O2/c20-13-5-9(6-14(21)19(13)25)18-12-8-26-4-3-10(12)17-11-7-22-24-15(11)1-2-16(17)23-18/h1-2,5-7,25H,3-4,8H2,(H,22,24).
What are the key properties of 2,6-diiodo-4-(5-oxa-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaen-8-yl)phenol?
2,6-diiodo-4-(5-oxa-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaen-8-yl)phenol has a molecular weight of 569.14 g/mol, XLogP of 4.77, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diiodo-4-(5-oxa-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaen-8-yl)phenol is sourced from PubChem (CID 153221167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).