2-[[(4R,10R)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]iminomethyl]-4,6-diiodophenol

C31H26I2N2O — CID 137090191

IUPAC2-[[(4R,10R)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]iminomethyl]-4,6-diiodophenol
SMILESOc1c(I)cc(I)cc1/C=N/c1cc2c3c(c1)[C@@H](c1ccccc1)CCN3CC[C@@H]2c1ccccc1
InChIInChI=1S/C31H26I2N2O/c32-23-15-22(31(36)29(33)16-23)19-34-24-17-27-25(20-7-3-1-4-8-20)11-13-35-14-12-26(28(18-24)30(27)35)21-9-5-2-6-10-21/h1-10,15-19,25-26,36H,11-14H2/b34-19+/t25-,26-/m1/s1
InChIKeyPIORHMFYKNBUEE-UTVAHVDMSA-N
MW696.37 g/mol
LogP8.23
Rot. Bonds4

About 2-[[(4R,10R)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]iminomethyl]-4,6-diiodophenol

2-[[(4R,10R)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]iminomethyl]-4,6-diiodophenol (PubChem CID 137090191) has the molecular formula C31H26I2N2O and a molecular weight of 696.37 g/mol. Its IUPAC name is 2-[[(4R,10R)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]iminomethyl]-4,6-diiodophenol.

Molecular Properties

Compound Name2-[[(4R,10R)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]iminomethyl]-4,6-diiodophenol
PubChem CID137090191
Molecular FormulaC31H26I2N2O
Molecular Weight696.37 g/mol
Exact Mass696.01
IUPAC Name2-[[(4R,10R)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]iminomethyl]-4,6-diiodophenol
SMILESOc1c(I)cc(I)cc1/C=N/c1cc2c3c(c1)[C@@H](c1ccccc1)CCN3CC[C@@H]2c1ccccc1
InChIInChI=1S/C31H26I2N2O/c32-23-15-22(31(36)29(33)16-23)19-34-24-17-27-25(20-7-3-1-4-8-20)11-13-35-14-12-26(28(18-24)30(27)35)21-9-5-2-6-10-21/h1-10,15-19,25-26,36H,11-14H2/b34-19+/t25-,26-/m1/s1
InChIKeyPIORHMFYKNBUEE-UTVAHVDMSA-N
XLogP8.23
TPSA35.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.37
LogP ≤ 58.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(4R,10R)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]iminomethyl]-4,6-diiodophenol?
The IUPAC name of 2-[[(4R,10R)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]iminomethyl]-4,6-diiodophenol (CID 137090191) is 2-[[(4R,10R)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]iminomethyl]-4,6-diiodophenol.
What is the SMILES notation for 2-[[(4R,10R)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]iminomethyl]-4,6-diiodophenol?
The canonical SMILES for 2-[[(4R,10R)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]iminomethyl]-4,6-diiodophenol is Oc1c(I)cc(I)cc1/C=N/c1cc2c3c(c1)[C@@H](c1ccccc1)CCN3CC[C@@H]2c1ccccc1.
What is the InChIKey of 2-[[(4R,10R)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]iminomethyl]-4,6-diiodophenol?
The InChIKey is PIORHMFYKNBUEE-UTVAHVDMSA-N. The full InChI is InChI=1S/C31H26I2N2O/c32-23-15-22(31(36)29(33)16-23)19-34-24-17-27-25(20-7-3-1-4-8-20)11-13-35-14-12-26(28(18-24)30(27)35)21-9-5-2-6-10-21/h1-10,15-19,25-26,36H,11-14H2/b34-19+/t25-,26-/m1/s1.
What are the key properties of 2-[[(4R,10R)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]iminomethyl]-4,6-diiodophenol?
2-[[(4R,10R)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]iminomethyl]-4,6-diiodophenol has a molecular weight of 696.37 g/mol, XLogP of 8.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4R,10R)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]iminomethyl]-4,6-diiodophenol is sourced from PubChem (CID 137090191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).