5-dodecyl-6,13-diiodo-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,4,6,8,11,13,15-heptaene-3,10-dione

C26H28I2N2O2 — CID 141320851

IUPAC5-dodecyl-6,13-diiodo-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,4,6,8,11,13,15-heptaene-3,10-dione
SMILESCCCCCCCCCCCCc1c(I)cc2nc(=O)c3cc(I)cc4nc(=O)c1c2=c43
InChIInChI=1S/C26H28I2N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-17-19(28)15-21-24-22-18(25(31)29-21)13-16(27)14-20(22)30-26(32)23(17)24/h13-15H,2-12H2,1H3
InChIKeyKCTRKXKLPZLRII-UHFFFAOYSA-N
MW654.33 g/mol
LogP6.78
Rot. Bonds11

About 5-dodecyl-6,13-diiodo-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,4,6,8,11,13,15-heptaene-3,10-dione

5-dodecyl-6,13-diiodo-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,4,6,8,11,13,15-heptaene-3,10-dione (PubChem CID 141320851) has the molecular formula C26H28I2N2O2 and a molecular weight of 654.33 g/mol. Its IUPAC name is 5-dodecyl-6,13-diiodo-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,4,6,8,11,13,15-heptaene-3,10-dione.

Molecular Properties

Compound Name5-dodecyl-6,13-diiodo-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,4,6,8,11,13,15-heptaene-3,10-dione
PubChem CID141320851
Molecular FormulaC26H28I2N2O2
Molecular Weight654.33 g/mol
Exact Mass654.02
IUPAC Name5-dodecyl-6,13-diiodo-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,4,6,8,11,13,15-heptaene-3,10-dione
SMILESCCCCCCCCCCCCc1c(I)cc2nc(=O)c3cc(I)cc4nc(=O)c1c2=c43
InChIInChI=1S/C26H28I2N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-17-19(28)15-21-24-22-18(25(31)29-21)13-16(27)14-20(22)30-26(32)23(17)24/h13-15H,2-12H2,1H3
InChIKeyKCTRKXKLPZLRII-UHFFFAOYSA-N
XLogP6.78
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.33
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-dodecyl-6,13-diiodo-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,4,6,8,11,13,15-heptaene-3,10-dione with MolForge

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Related Compounds

5-Iodo-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,4,6,8,11,13,15-heptaene-3,10-dione
CID 141320841
6,13-Diiodo-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,4,6,8,11,13,15-heptaene-3,10-dione
CID 141320844
5,7-Didodecyl-6,13-diiodo-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,4,6,8,11,13,15-heptaene-3,10-dione
CID 141320845

Frequently Asked Questions

What is the IUPAC name of 5-dodecyl-6,13-diiodo-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,4,6,8,11,13,15-heptaene-3,10-dione?
The IUPAC name of 5-dodecyl-6,13-diiodo-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,4,6,8,11,13,15-heptaene-3,10-dione (CID 141320851) is 5-dodecyl-6,13-diiodo-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,4,6,8,11,13,15-heptaene-3,10-dione.
What is the SMILES notation for 5-dodecyl-6,13-diiodo-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,4,6,8,11,13,15-heptaene-3,10-dione?
The canonical SMILES for 5-dodecyl-6,13-diiodo-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,4,6,8,11,13,15-heptaene-3,10-dione is CCCCCCCCCCCCc1c(I)cc2nc(=O)c3cc(I)cc4nc(=O)c1c2=c43.
What is the InChIKey of 5-dodecyl-6,13-diiodo-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,4,6,8,11,13,15-heptaene-3,10-dione?
The InChIKey is KCTRKXKLPZLRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28I2N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-17-19(28)15-21-24-22-18(25(31)29-21)13-16(27)14-20(22)30-26(32)23(17)24/h13-15H,2-12H2,1H3.
What are the key properties of 5-dodecyl-6,13-diiodo-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,4,6,8,11,13,15-heptaene-3,10-dione?
5-dodecyl-6,13-diiodo-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,4,6,8,11,13,15-heptaene-3,10-dione has a molecular weight of 654.33 g/mol, XLogP of 6.78, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-dodecyl-6,13-diiodo-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,4,6,8,11,13,15-heptaene-3,10-dione is sourced from PubChem (CID 141320851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).