4,12-diiodo-8,8-bis(4-methoxyphenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C25H18I2N2O2 — CID 59757609

IUPAC4,12-diiodo-8,8-bis(4-methoxyphenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCOc1ccc(C2(c3ccc(OC)cc3)c3ccc(I)nc3-c3nc(I)ccc32)cc1
InChIInChI=1S/C25H18I2N2O2/c1-30-17-7-3-15(4-8-17)25(16-5-9-18(31-2)10-6-16)19-11-13-21(26)28-23(19)24-20(25)12-14-22(27)29-24/h3-14H,1-2H3
InChIKeyIUIRHSLYZWZHNL-UHFFFAOYSA-N
MW632.24 g/mol
LogP6.07
Rot. Bonds4

About 4,12-diiodo-8,8-bis(4-methoxyphenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

4,12-diiodo-8,8-bis(4-methoxyphenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 59757609) has the molecular formula C25H18I2N2O2 and a molecular weight of 632.24 g/mol. Its IUPAC name is 4,12-diiodo-8,8-bis(4-methoxyphenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name4,12-diiodo-8,8-bis(4-methoxyphenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID59757609
Molecular FormulaC25H18I2N2O2
Molecular Weight632.24 g/mol
Exact Mass631.95
IUPAC Name4,12-diiodo-8,8-bis(4-methoxyphenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCOc1ccc(C2(c3ccc(OC)cc3)c3ccc(I)nc3-c3nc(I)ccc32)cc1
InChIInChI=1S/C25H18I2N2O2/c1-30-17-7-3-15(4-8-17)25(16-5-9-18(31-2)10-6-16)19-11-13-21(26)28-23(19)24-20(25)12-14-22(27)29-24/h3-14H,1-2H3
InChIKeyIUIRHSLYZWZHNL-UHFFFAOYSA-N
XLogP6.07
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.24
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 4,12-diiodo-8,8-bis(4-methoxyphenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,12-diiodo-8,8-bis(4-methoxyphenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 4,12-diiodo-8,8-bis(4-methoxyphenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 59757609) is 4,12-diiodo-8,8-bis(4-methoxyphenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 4,12-diiodo-8,8-bis(4-methoxyphenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 4,12-diiodo-8,8-bis(4-methoxyphenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is COc1ccc(C2(c3ccc(OC)cc3)c3ccc(I)nc3-c3nc(I)ccc32)cc1.
What is the InChIKey of 4,12-diiodo-8,8-bis(4-methoxyphenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is IUIRHSLYZWZHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18I2N2O2/c1-30-17-7-3-15(4-8-17)25(16-5-9-18(31-2)10-6-16)19-11-13-21(26)28-23(19)24-20(25)12-14-22(27)29-24/h3-14H,1-2H3.
What are the key properties of 4,12-diiodo-8,8-bis(4-methoxyphenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
4,12-diiodo-8,8-bis(4-methoxyphenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 632.24 g/mol, XLogP of 6.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,12-diiodo-8,8-bis(4-methoxyphenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 59757609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).