carbon dioxide;chloro 6-(formyloxymethyl)pyridine-3-carboxylate;6-(formyloxymethyl)pyridine-3-carboxylic acid;methyl 5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)pyridine-2-carboxylate;1,1,4,4,6-pentamethyl-2,3-dihydronaphthalene;pyridine-3-carboxylic acid;thionyl dichloride;trichloroalumane — IUPAC name, SMILES, InChIKey & properties

Name: carbon dioxide;chloro 6-(formyloxymethyl)pyridine-3-carboxylate;6-(formyloxymethyl)pyridine-3-carboxylic acid;methyl 5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)pyridine-2-carboxylate;1,1,4,4,6-pentamethyl-2,3-dihydronaphthalene;pyridine-3-carboxylic acid;thionyl dichloride;trichloroalumane — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About carbon dioxide;chloro 6-(formyloxymethyl)pyridine-3-carboxylate;6-(formyloxymethyl)pyridine-3-carboxylic acid;methyl 5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)pyridine-2-carboxylate;1,1,4,4,6-pentamethyl-2,3-dihydronaphthalene;pyridine-3-carboxylic acid;thionyl dichloride;trichloroalumane

carbon dioxide;chloro 6-(formyloxymethyl)pyridine-3-carboxylate;6-(formyloxymethyl)pyridine-3-carboxylic acid;methyl 5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)pyridine-2-carboxylate;1,1,4,4,6-pentamethyl-2,3-dihydronaphthalene;pyridine-3-carboxylic acid;thionyl dichloride;trichloroalumane (PubChem CID 158320081) has the molecular formula C61H67AlCl6N4O16S and a molecular weight of 1383.99 g/mol. Its IUPAC name is carbon dioxide;chloro 6-(formyloxymethyl)pyridine-3-carboxylate;6-(formyloxymethyl)pyridine-3-carboxylic acid;methyl 5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)pyridine-2-carboxylate;1,1,4,4,6-pentamethyl-2,3-dihydronaphthalene;pyridine-3-carboxylic acid;thionyl dichloride;trichloroalumane.

Molecular Properties

Compound Name	carbon dioxide;chloro 6-(formyloxymethyl)pyridine-3-carboxylate;6-(formyloxymethyl)pyridine-3-carboxylic acid;methyl 5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)pyridine-2-carboxylate;1,1,4,4,6-pentamethyl-2,3-dihydronaphthalene;pyridine-3-carboxylic acid;thionyl dichloride;trichloroalumane
PubChem CID	158320081
Molecular Formula	C61H67AlCl6N4O16S
Molecular Weight	1383.99 g/mol
Exact Mass	1380.22
IUPAC Name	carbon dioxide;chloro 6-(formyloxymethyl)pyridine-3-carboxylate;6-(formyloxymethyl)pyridine-3-carboxylic acid;methyl 5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)pyridine-2-carboxylate;1,1,4,4,6-pentamethyl-2,3-dihydronaphthalene;pyridine-3-carboxylic acid;thionyl dichloride;trichloroalumane
SMILES	COC(=O)c1ccc(C(=O)c2cc3c(cc2C)C(C)(C)CCC3(C)C)cn1.Cc1ccc2c(c1)C(C)(C)CCC2(C)C.Cl[Al](Cl)Cl.O=C(O)c1cccnc1.O=C=O.O=COCc1ccc(C(=O)O)cn1.O=COCc1ccc(C(=O)OCl)cn1.O=S(Cl)Cl
InChI	InChI=1S/C23H27NO3.C15H22.C8H6ClNO4.C8H7NO4.C6H5NO2.CO2.Al.Cl2OS.3ClH/c1-14-11-17-18(23(4,5)10-9-22(17,2)3)12-16(14)20(25)15-7-8-19(24-13-15)21(26)27-6;1-11-6-7-12-13(10-11)15(4,5)9-8-14(12,2)3;9-14-8(12)6-1-2-7(10-3-6)4-13-5-11;10-5-13-4-7-2-1-6(3-9-7)8(11)12;8-6(9)5-2-1-3-7-4-5;2-1-3;;1-4(2)3;;;/h7-8,11-13H,9-10H2,1-6H3;6-7,10H,8-9H2,1-5H3;1-3,5H,4H2;1-3,5H,4H2,(H,11,12);1-4H,(H,8,9);;;;3*1H/q;;;;;;+3;;;;/p-3
InChIKey	GOSXBDFMHLPFRB-UHFFFAOYSA-K
XLogP	13.55
TPSA	299.64 Å²
H-Bond Donors	2
H-Bond Acceptors	18
Rotatable Bonds	12
Heavy Atoms	89
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1383.99
LogP ≤ 5	13.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze carbon dioxide;chloro 6-(formyloxymethyl)pyridine-3-carboxylate;6-(formyloxymethyl)pyridine-3-carboxylic acid;methyl 5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)pyridine-2-carboxylate;1,1,4,4,6-pentamethyl-2,3-dihydronaphthalene;pyridine-3-carboxylic acid;thionyl dichloride;trichloroalumane with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;chloro 6-(formyloxymethyl)pyridine-3-carboxylate;6-(formyloxymethyl)pyridine-3-carboxylic acid;methyl 5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)pyridine-2-carboxylate;1,1,4,4,6-pentamethyl-2,3-dihydronaphthalene;pyridine-3-carboxylic acid;thionyl dichloride;trichloroalumane?

The IUPAC name of carbon dioxide;chloro 6-(formyloxymethyl)pyridine-3-carboxylate;6-(formyloxymethyl)pyridine-3-carboxylic acid;methyl 5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)pyridine-2-carboxylate;1,1,4,4,6-pentamethyl-2,3-dihydronaphthalene;pyridine-3-carboxylic acid;thionyl dichloride;trichloroalumane (CID 158320081) is carbon dioxide;chloro 6-(formyloxymethyl)pyridine-3-carboxylate;6-(formyloxymethyl)pyridine-3-carboxylic acid;methyl 5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)pyridine-2-carboxylate;1,1,4,4,6-pentamethyl-2,3-dihydronaphthalene;pyridine-3-carboxylic acid;thionyl dichloride;trichloroalumane.

What is the SMILES notation for carbon dioxide;chloro 6-(formyloxymethyl)pyridine-3-carboxylate;6-(formyloxymethyl)pyridine-3-carboxylic acid;methyl 5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)pyridine-2-carboxylate;1,1,4,4,6-pentamethyl-2,3-dihydronaphthalene;pyridine-3-carboxylic acid;thionyl dichloride;trichloroalumane?

The canonical SMILES for carbon dioxide;chloro 6-(formyloxymethyl)pyridine-3-carboxylate;6-(formyloxymethyl)pyridine-3-carboxylic acid;methyl 5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)pyridine-2-carboxylate;1,1,4,4,6-pentamethyl-2,3-dihydronaphthalene;pyridine-3-carboxylic acid;thionyl dichloride;trichloroalumane is COC(=O)c1ccc(C(=O)c2cc3c(cc2C)C(C)(C)CCC3(C)C)cn1.Cc1ccc2c(c1)C(C)(C)CCC2(C)C.Cl[Al](Cl)Cl.O=C(O)c1cccnc1.O=C=O.O=COCc1ccc(C(=O)O)cn1.O=COCc1ccc(C(=O)OCl)cn1.O=S(Cl)Cl.

What is the InChIKey of carbon dioxide;chloro 6-(formyloxymethyl)pyridine-3-carboxylate;6-(formyloxymethyl)pyridine-3-carboxylic acid;methyl 5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)pyridine-2-carboxylate;1,1,4,4,6-pentamethyl-2,3-dihydronaphthalene;pyridine-3-carboxylic acid;thionyl dichloride;trichloroalumane?

The InChIKey is GOSXBDFMHLPFRB-UHFFFAOYSA-K. The full InChI is InChI=1S/C23H27NO3.C15H22.C8H6ClNO4.C8H7NO4.C6H5NO2.CO2.Al.Cl2OS.3ClH/c1-14-11-17-18(23(4,5)10-9-22(17,2)3)12-16(14)20(25)15-7-8-19(24-13-15)21(26)27-6;1-11-6-7-12-13(10-11)15(4,5)9-8-14(12,2)3;9-14-8(12)6-1-2-7(10-3-6)4-13-5-11;10-5-13-4-7-2-1-6(3-9-7)8(11)12;8-6(9)5-2-1-3-7-4-5;2-1-3;;1-4(2)3;;;/h7-8,11-13H,9-10H2,1-6H3;6-7,10H,8-9H2,1-5H3;1-3,5H,4H2;1-3,5H,4H2,(H,11,12);1-4H,(H,8,9);;;;3*1H/q;;;;;;+3;;;;/p-3.

What are the key properties of carbon dioxide;chloro 6-(formyloxymethyl)pyridine-3-carboxylate;6-(formyloxymethyl)pyridine-3-carboxylic acid;methyl 5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)pyridine-2-carboxylate;1,1,4,4,6-pentamethyl-2,3-dihydronaphthalene;pyridine-3-carboxylic acid;thionyl dichloride;trichloroalumane?

Where does this data come from?

All data for carbon dioxide;chloro 6-(formyloxymethyl)pyridine-3-carboxylate;6-(formyloxymethyl)pyridine-3-carboxylic acid;methyl 5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)pyridine-2-carboxylate;1,1,4,4,6-pentamethyl-2,3-dihydronaphthalene;pyridine-3-carboxylic acid;thionyl dichloride;trichloroalumane is sourced from PubChem (CID 158320081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).