2-methyltetradecan-2-yl 3,6-dibromocarbazole-9-carboxylate

C28H37Br2NO2 — CID 66906660

IUPAC2-methyltetradecan-2-yl 3,6-dibromocarbazole-9-carboxylate
SMILESCCCCCCCCCCCCC(C)(C)OC(=O)n1c2ccc(Br)cc2c2cc(Br)ccc21
InChIInChI=1S/C28H37Br2NO2/c1-4-5-6-7-8-9-10-11-12-13-18-28(2,3)33-27(32)31-25-16-14-21(29)19-23(25)24-20-22(30)15-17-26(24)31/h14-17,19-20H,4-13,18H2,1-3H3
InChIKeyFZHMKELCIFPLPB-UHFFFAOYSA-N
MW579.42 g/mol
LogP10.39
Rot. Bonds12

About 2-methyltetradecan-2-yl 3,6-dibromocarbazole-9-carboxylate

2-methyltetradecan-2-yl 3,6-dibromocarbazole-9-carboxylate (PubChem CID 66906660) has the molecular formula C28H37Br2NO2 and a molecular weight of 579.42 g/mol. Its IUPAC name is 2-methyltetradecan-2-yl 3,6-dibromocarbazole-9-carboxylate.

Molecular Properties

Compound Name2-methyltetradecan-2-yl 3,6-dibromocarbazole-9-carboxylate
PubChem CID66906660
Molecular FormulaC28H37Br2NO2
Molecular Weight579.42 g/mol
Exact Mass577.12
IUPAC Name2-methyltetradecan-2-yl 3,6-dibromocarbazole-9-carboxylate
SMILESCCCCCCCCCCCCC(C)(C)OC(=O)n1c2ccc(Br)cc2c2cc(Br)ccc21
InChIInChI=1S/C28H37Br2NO2/c1-4-5-6-7-8-9-10-11-12-13-18-28(2,3)33-27(32)31-25-16-14-21(29)19-23(25)24-20-22(30)15-17-26(24)31/h14-17,19-20H,4-13,18H2,1-3H3
InChIKeyFZHMKELCIFPLPB-UHFFFAOYSA-N
XLogP10.39
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.42
LogP ≤ 510.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyltetradecan-2-yl 3,6-dibromocarbazole-9-carboxylate?
The IUPAC name of 2-methyltetradecan-2-yl 3,6-dibromocarbazole-9-carboxylate (CID 66906660) is 2-methyltetradecan-2-yl 3,6-dibromocarbazole-9-carboxylate.
What is the SMILES notation for 2-methyltetradecan-2-yl 3,6-dibromocarbazole-9-carboxylate?
The canonical SMILES for 2-methyltetradecan-2-yl 3,6-dibromocarbazole-9-carboxylate is CCCCCCCCCCCCC(C)(C)OC(=O)n1c2ccc(Br)cc2c2cc(Br)ccc21.
What is the InChIKey of 2-methyltetradecan-2-yl 3,6-dibromocarbazole-9-carboxylate?
The InChIKey is FZHMKELCIFPLPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37Br2NO2/c1-4-5-6-7-8-9-10-11-12-13-18-28(2,3)33-27(32)31-25-16-14-21(29)19-23(25)24-20-22(30)15-17-26(24)31/h14-17,19-20H,4-13,18H2,1-3H3.
What are the key properties of 2-methyltetradecan-2-yl 3,6-dibromocarbazole-9-carboxylate?
2-methyltetradecan-2-yl 3,6-dibromocarbazole-9-carboxylate has a molecular weight of 579.42 g/mol, XLogP of 10.39, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyltetradecan-2-yl 3,6-dibromocarbazole-9-carboxylate is sourced from PubChem (CID 66906660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).