17,17-bis(4-iodophenyl)-2,6,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11,13,15-octaene

C26H15I2N3 — CID 170003387

IUPAC17,17-bis(4-iodophenyl)-2,6,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11,13,15-octaene
SMILESIc1ccc(C2(c3ccc(I)cc3)c3ccccc3-c3nc4cnccc4nc32)cc1
InChIInChI=1S/C26H15I2N3/c27-18-9-5-16(6-10-18)26(17-7-11-19(28)12-8-17)21-4-2-1-3-20(21)24-25(26)31-22-13-14-29-15-23(22)30-24/h1-15H
InChIKeyJIVAYXOERCXSGH-UHFFFAOYSA-N
MW623.24 g/mol
LogP6.60
Rot. Bonds2

About 17,17-bis(4-iodophenyl)-2,6,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11,13,15-octaene

17,17-bis(4-iodophenyl)-2,6,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11,13,15-octaene (PubChem CID 170003387) has the molecular formula C26H15I2N3 and a molecular weight of 623.24 g/mol. Its IUPAC name is 17,17-bis(4-iodophenyl)-2,6,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11,13,15-octaene.

Molecular Properties

Compound Name17,17-bis(4-iodophenyl)-2,6,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11,13,15-octaene
PubChem CID170003387
Molecular FormulaC26H15I2N3
Molecular Weight623.24 g/mol
Exact Mass622.94
IUPAC Name17,17-bis(4-iodophenyl)-2,6,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11,13,15-octaene
SMILESIc1ccc(C2(c3ccc(I)cc3)c3ccccc3-c3nc4cnccc4nc32)cc1
InChIInChI=1S/C26H15I2N3/c27-18-9-5-16(6-10-18)26(17-7-11-19(28)12-8-17)21-4-2-1-3-20(21)24-25(26)31-22-13-14-29-15-23(22)30-24/h1-15H
InChIKeyJIVAYXOERCXSGH-UHFFFAOYSA-N
XLogP6.60
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.24
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 17,17-bis(4-iodophenyl)-2,6,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11,13,15-octaene with MolForge

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CID 134238107
15-ethenyl-17-methylidene-2,5,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11,13,15-octaene
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Frequently Asked Questions

What is the IUPAC name of 17,17-bis(4-iodophenyl)-2,6,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11,13,15-octaene?
The IUPAC name of 17,17-bis(4-iodophenyl)-2,6,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11,13,15-octaene (CID 170003387) is 17,17-bis(4-iodophenyl)-2,6,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11,13,15-octaene.
What is the SMILES notation for 17,17-bis(4-iodophenyl)-2,6,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11,13,15-octaene?
The canonical SMILES for 17,17-bis(4-iodophenyl)-2,6,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11,13,15-octaene is Ic1ccc(C2(c3ccc(I)cc3)c3ccccc3-c3nc4cnccc4nc32)cc1.
What is the InChIKey of 17,17-bis(4-iodophenyl)-2,6,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11,13,15-octaene?
The InChIKey is JIVAYXOERCXSGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15I2N3/c27-18-9-5-16(6-10-18)26(17-7-11-19(28)12-8-17)21-4-2-1-3-20(21)24-25(26)31-22-13-14-29-15-23(22)30-24/h1-15H.
What are the key properties of 17,17-bis(4-iodophenyl)-2,6,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11,13,15-octaene?
17,17-bis(4-iodophenyl)-2,6,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11,13,15-octaene has a molecular weight of 623.24 g/mol, XLogP of 6.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17,17-bis(4-iodophenyl)-2,6,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11,13,15-octaene is sourced from PubChem (CID 170003387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).