1,4,6,9-tetrahexyl-2,7-diiodophenazine

C36H54I2N2 — CID 102461793

IUPAC1,4,6,9-tetrahexyl-2,7-diiodophenazine
SMILESCCCCCCc1cc(I)c(CCCCCC)c2nc3c(CCCCCC)cc(I)c(CCCCCC)c3nc12
InChIInChI=1S/C36H54I2N2/c1-5-9-13-17-21-27-25-31(37)29(23-19-15-11-7-3)35-33(27)39-36-30(24-20-16-12-8-4)32(38)26-28(34(36)40-35)22-18-14-10-6-2/h25-26H,5-24H2,1-4H3
InChIKeyMCUYTUPDKYUYAY-UHFFFAOYSA-N
MW768.65 g/mol
LogP12.48
Rot. Bonds20

About 1,4,6,9-tetrahexyl-2,7-diiodophenazine

1,4,6,9-tetrahexyl-2,7-diiodophenazine (PubChem CID 102461793) has the molecular formula C36H54I2N2 and a molecular weight of 768.65 g/mol. Its IUPAC name is 1,4,6,9-tetrahexyl-2,7-diiodophenazine.

Molecular Properties

Compound Name1,4,6,9-tetrahexyl-2,7-diiodophenazine
PubChem CID102461793
Molecular FormulaC36H54I2N2
Molecular Weight768.65 g/mol
Exact Mass768.24
IUPAC Name1,4,6,9-tetrahexyl-2,7-diiodophenazine
SMILESCCCCCCc1cc(I)c(CCCCCC)c2nc3c(CCCCCC)cc(I)c(CCCCCC)c3nc12
InChIInChI=1S/C36H54I2N2/c1-5-9-13-17-21-27-25-31(37)29(23-19-15-11-7-3)35-33(27)39-36-30(24-20-16-12-8-4)32(38)26-28(34(36)40-35)22-18-14-10-6-2/h25-26H,5-24H2,1-4H3
InChIKeyMCUYTUPDKYUYAY-UHFFFAOYSA-N
XLogP12.48
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.65
LogP ≤ 512.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

1-iodo-2,3,4-tri(nonyl)benzene
CID 70513749
2,3-dihexyl-6,7-diiodobiphenylene
CID 176885795
2,3,6,7,9,10-hexaheptylanthracene
CID 14089080
2-bromo-3-hexyl-8-iodoquinoline
CID 163361941
5-butyl-1,2,3-tridodecylbenzene
CID 91450595
5-ethyl-1,2,3-tri(tetracosyl)benzene
CID 90881176
1-ethynyl-2,5-dihexyl-4-iodobenzene
CID 10894555
2,4-diiodo-5-pentadecylphenol
CID 11953468
1-(3-hexyl-6-iodo-5-methyl-2-pyridinyl)ethanone
CID 20730245
1-dodecyl-2-octyl-3-tridecylbenzene
CID 175505104
1,2,3-tri(icosyl)benzene
CID 90987509
3-hexyl-4-iodoaniline
CID 139793962

Frequently Asked Questions

What is the IUPAC name of 1,4,6,9-tetrahexyl-2,7-diiodophenazine?
The IUPAC name of 1,4,6,9-tetrahexyl-2,7-diiodophenazine (CID 102461793) is 1,4,6,9-tetrahexyl-2,7-diiodophenazine.
What is the SMILES notation for 1,4,6,9-tetrahexyl-2,7-diiodophenazine?
The canonical SMILES for 1,4,6,9-tetrahexyl-2,7-diiodophenazine is CCCCCCc1cc(I)c(CCCCCC)c2nc3c(CCCCCC)cc(I)c(CCCCCC)c3nc12.
What is the InChIKey of 1,4,6,9-tetrahexyl-2,7-diiodophenazine?
The InChIKey is MCUYTUPDKYUYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54I2N2/c1-5-9-13-17-21-27-25-31(37)29(23-19-15-11-7-3)35-33(27)39-36-30(24-20-16-12-8-4)32(38)26-28(34(36)40-35)22-18-14-10-6-2/h25-26H,5-24H2,1-4H3.
What are the key properties of 1,4,6,9-tetrahexyl-2,7-diiodophenazine?
1,4,6,9-tetrahexyl-2,7-diiodophenazine has a molecular weight of 768.65 g/mol, XLogP of 12.48, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,6,9-tetrahexyl-2,7-diiodophenazine is sourced from PubChem (CID 102461793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).