3-iodo-6-nitro-9-tetradecylcarbazole

C26H35IN2O2 — CID 71348476

IUPAC3-iodo-6-nitro-9-tetradecylcarbazole
SMILESCCCCCCCCCCCCCCn1c2ccc(I)cc2c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C26H35IN2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-28-25-16-14-21(27)19-23(25)24-20-22(29(30)31)15-17-26(24)28/h14-17,19-20H,2-13,18H2,1H3
InChIKeyXLHVQLOTQQXJGX-UHFFFAOYSA-N
MW534.48 g/mol
LogP9.01
Rot. Bonds14

About 3-iodo-6-nitro-9-tetradecylcarbazole

3-iodo-6-nitro-9-tetradecylcarbazole (PubChem CID 71348476) has the molecular formula C26H35IN2O2 and a molecular weight of 534.48 g/mol. Its IUPAC name is 3-iodo-6-nitro-9-tetradecylcarbazole.

Molecular Properties

Compound Name3-iodo-6-nitro-9-tetradecylcarbazole
PubChem CID71348476
Molecular FormulaC26H35IN2O2
Molecular Weight534.48 g/mol
Exact Mass534.17
IUPAC Name3-iodo-6-nitro-9-tetradecylcarbazole
SMILESCCCCCCCCCCCCCCn1c2ccc(I)cc2c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C26H35IN2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-28-25-16-14-21(27)19-23(25)24-20-22(29(30)31)15-17-26(24)28/h14-17,19-20H,2-13,18H2,1H3
InChIKeyXLHVQLOTQQXJGX-UHFFFAOYSA-N
XLogP9.01
TPSA48.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.48
LogP ≤ 59.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-iodo-6-nitro-9-tetradecylcarbazole?
The IUPAC name of 3-iodo-6-nitro-9-tetradecylcarbazole (CID 71348476) is 3-iodo-6-nitro-9-tetradecylcarbazole.
What is the SMILES notation for 3-iodo-6-nitro-9-tetradecylcarbazole?
The canonical SMILES for 3-iodo-6-nitro-9-tetradecylcarbazole is CCCCCCCCCCCCCCn1c2ccc(I)cc2c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 3-iodo-6-nitro-9-tetradecylcarbazole?
The InChIKey is XLHVQLOTQQXJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35IN2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-28-25-16-14-21(27)19-23(25)24-20-22(29(30)31)15-17-26(24)28/h14-17,19-20H,2-13,18H2,1H3.
What are the key properties of 3-iodo-6-nitro-9-tetradecylcarbazole?
3-iodo-6-nitro-9-tetradecylcarbazole has a molecular weight of 534.48 g/mol, XLogP of 9.01, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-6-nitro-9-tetradecylcarbazole is sourced from PubChem (CID 71348476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).