4-(3,6-diiodocarbazol-9-yl)butylphosphonic acid

C16H16I2NO3P — CID 175561816

IUPAC4-(3,6-diiodocarbazol-9-yl)butylphosphonic acid
SMILESO=P(O)(O)CCCCn1c2ccc(I)cc2c2cc(I)ccc21
InChIInChI=1S/C16H16I2NO3P/c17-11-3-5-15-13(9-11)14-10-12(18)4-6-16(14)19(15)7-1-2-8-23(20,21)22/h3-6,9-10H,1-2,7-8H2,(H2,20,21,22)
InChIKeyPBNCQYVFFSMHNR-UHFFFAOYSA-N
MW555.09 g/mol
LogP4.96
Rot. Bonds5

About 4-(3,6-diiodocarbazol-9-yl)butylphosphonic acid

4-(3,6-diiodocarbazol-9-yl)butylphosphonic acid (PubChem CID 175561816) has the molecular formula C16H16I2NO3P and a molecular weight of 555.09 g/mol. Its IUPAC name is 4-(3,6-diiodocarbazol-9-yl)butylphosphonic acid.

Molecular Properties

Compound Name4-(3,6-diiodocarbazol-9-yl)butylphosphonic acid
PubChem CID175561816
Molecular FormulaC16H16I2NO3P
Molecular Weight555.09 g/mol
Exact Mass554.90
IUPAC Name4-(3,6-diiodocarbazol-9-yl)butylphosphonic acid
SMILESO=P(O)(O)CCCCn1c2ccc(I)cc2c2cc(I)ccc21
InChIInChI=1S/C16H16I2NO3P/c17-11-3-5-15-13(9-11)14-10-12(18)4-6-16(14)19(15)7-1-2-8-23(20,21)22/h3-6,9-10H,1-2,7-8H2,(H2,20,21,22)
InChIKeyPBNCQYVFFSMHNR-UHFFFAOYSA-N
XLogP4.96
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.09
LogP ≤ 54.96
H-Bond Donors ≤ 52
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': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3,6-diiodocarbazol-9-yl)butylphosphonic acid?
The IUPAC name of 4-(3,6-diiodocarbazol-9-yl)butylphosphonic acid (CID 175561816) is 4-(3,6-diiodocarbazol-9-yl)butylphosphonic acid.
What is the SMILES notation for 4-(3,6-diiodocarbazol-9-yl)butylphosphonic acid?
The canonical SMILES for 4-(3,6-diiodocarbazol-9-yl)butylphosphonic acid is O=P(O)(O)CCCCn1c2ccc(I)cc2c2cc(I)ccc21.
What is the InChIKey of 4-(3,6-diiodocarbazol-9-yl)butylphosphonic acid?
The InChIKey is PBNCQYVFFSMHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16I2NO3P/c17-11-3-5-15-13(9-11)14-10-12(18)4-6-16(14)19(15)7-1-2-8-23(20,21)22/h3-6,9-10H,1-2,7-8H2,(H2,20,21,22).
What are the key properties of 4-(3,6-diiodocarbazol-9-yl)butylphosphonic acid?
4-(3,6-diiodocarbazol-9-yl)butylphosphonic acid has a molecular weight of 555.09 g/mol, XLogP of 4.96, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,6-diiodocarbazol-9-yl)butylphosphonic acid is sourced from PubChem (CID 175561816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).