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

C38H52I2N2O2 — CID 141320845

IUPAC5,7-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
SMILESCCCCCCCCCCCCc1c(I)c(CCCCCCCCCCCC)c2c(=O)nc3cc(I)cc4c(=O)nc1c2=c34
InChIInChI=1S/C38H52I2N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-28-33-34-32-30(25-27(39)26-31(32)41-38(33)44)37(43)42-36(34)29(35(28)40)24-22-20-18-16-14-12-10-8-6-4-2/h25-26H,3-24H2,1-2H3
InChIKeyWVXOKEGPNUDIKU-UHFFFAOYSA-N
MW822.65 g/mol
LogP11.24
Rot. Bonds22

About 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

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 (PubChem CID 141320845) has the molecular formula C38H52I2N2O2 and a molecular weight of 822.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5,7-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
PubChem CID141320845
Molecular FormulaC38H52I2N2O2
Molecular Weight822.65 g/mol
Exact Mass822.21
IUPAC Name5,7-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
SMILESCCCCCCCCCCCCc1c(I)c(CCCCCCCCCCCC)c2c(=O)nc3cc(I)cc4c(=O)nc1c2=c34
InChIInChI=1S/C38H52I2N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-28-33-34-32-30(25-27(39)26-31(32)41-38(33)44)37(43)42-36(34)29(35(28)40)24-22-20-18-16-14-12-10-8-6-4-2/h25-26H,3-24H2,1-2H3
InChIKeyWVXOKEGPNUDIKU-UHFFFAOYSA-N
XLogP11.24
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.65
LogP ≤ 511.24
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 5,7-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 with MolForge

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Related Compounds

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-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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCCCCCc1c(I)c(CCCCCCCCCCCC)c2c(=O)nc3cc(I)cc4c(=O)nc1c2=c34.
What is the InChIKey of 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?
The InChIKey is WVXOKEGPNUDIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H52I2N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-28-33-34-32-30(25-27(39)26-31(32)41-38(33)44)37(43)42-36(34)29(35(28)40)24-22-20-18-16-14-12-10-8-6-4-2/h25-26H,3-24H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 822.65 g/mol, XLogP of 11.24, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 141320845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).