6-[2-[5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanylidene]ethyl]pyridine-3-carboxylic acid;6-[2-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanylidene]ethyl]pyridine-3-carboxylic acid

C57H68N2O4 — CID 70182649

About 6-[2-[5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanylidene]ethyl]pyridine-3-carboxylic acid;6-[2-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanylidene]ethyl]pyridine-3-carboxylic acid

6-[2-[5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanylidene]ethyl]pyridine-3-carboxylic acid;6-[2-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanylidene]ethyl]pyridine-3-carboxylic acid (PubChem CID 70182649) has the molecular formula C57H68N2O4 and a molecular weight of 845.18 g/mol. Its IUPAC name is 6-[2-[5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanylidene]ethyl]pyridine-3-carboxylic acid;6-[2-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanylidene]ethyl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[2-[5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanylidene]ethyl]pyridine-3-carboxylic acid;6-[2-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanylidene]ethyl]pyridine-3-carboxylic acid
• PubChem CID: 70182649
• Molecular Formula: C57H68N2O4
• Molecular Weight: 845.18 g/mol
• Exact Mass: 844.52
• IUPAC Name: 6-[2-[5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanylidene]ethyl]pyridine-3-carboxylic acid;6-[2-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanylidene]ethyl]pyridine-3-carboxylic acid
• SMILES: CC1(C)CCC(C)(C)c2cc(C34CCC(=CCc5ccc(C(=O)O)cn5)C3C4)ccc21.Cc1cc2c(cc1C13CCC(=CCc4ccc(C(=O)O)cn4)C1C3)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C29H35NO2.C28H33NO2/c1-18-14-23-24(28(4,5)13-12-27(23,2)3)15-22(18)29-11-10-19(25(29)16-29)6-8-21-9-7-20(17-30-21)26(31)32;1-26(2)13-14-27(3,4)23-15-20(7-10-22(23)26)28-12-11-18(24(28)16-28)5-8-21-9-6-19(17-29-21)25(30)31/h6-7,9,14-15,17,25H,8,10-13,16H2,1-5H3,(H,31,32);5-7,9-10,15,17,24H,8,11-14,16H2,1-4H3,(H,30,31)
• InChIKey: SCKQLPDRQUPIRI-UHFFFAOYSA-N
• XLogP: 13.01
• TPSA: 100.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.18
LogP ≤ 5	13.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanylidene]ethyl]pyridine-3-carboxylic acid;6-[2-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanylidene]ethyl]pyridine-3-carboxylic acid?

The IUPAC name of 6-[2-[5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanylidene]ethyl]pyridine-3-carboxylic acid;6-[2-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanylidene]ethyl]pyridine-3-carboxylic acid (CID 70182649) is 6-[2-[5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanylidene]ethyl]pyridine-3-carboxylic acid;6-[2-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanylidene]ethyl]pyridine-3-carboxylic acid.

What is the SMILES notation for 6-[2-[5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanylidene]ethyl]pyridine-3-carboxylic acid;6-[2-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanylidene]ethyl]pyridine-3-carboxylic acid?

The canonical SMILES for 6-[2-[5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanylidene]ethyl]pyridine-3-carboxylic acid;6-[2-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanylidene]ethyl]pyridine-3-carboxylic acid is CC1(C)CCC(C)(C)c2cc(C34CCC(=CCc5ccc(C(=O)O)cn5)C3C4)ccc21.Cc1cc2c(cc1C13CCC(=CCc4ccc(C(=O)O)cn4)C1C3)C(C)(C)CCC2(C)C.

What is the InChIKey of 6-[2-[5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanylidene]ethyl]pyridine-3-carboxylic acid;6-[2-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanylidene]ethyl]pyridine-3-carboxylic acid?

The InChIKey is SCKQLPDRQUPIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35NO2.C28H33NO2/c1-18-14-23-24(28(4,5)13-12-27(23,2)3)15-22(18)29-11-10-19(25(29)16-29)6-8-21-9-7-20(17-30-21)26(31)32;1-26(2)13-14-27(3,4)23-15-20(7-10-22(23)26)28-12-11-18(24(28)16-28)5-8-21-9-6-19(17-29-21)25(30)31/h6-7,9,14-15,17,25H,8,10-13,16H2,1-5H3,(H,31,32);5-7,9-10,15,17,24H,8,11-14,16H2,1-4H3,(H,30,31).

What are the key properties of 6-[2-[5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanylidene]ethyl]pyridine-3-carboxylic acid;6-[2-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanylidene]ethyl]pyridine-3-carboxylic acid?

6-[2-[5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanylidene]ethyl]pyridine-3-carboxylic acid;6-[2-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanylidene]ethyl]pyridine-3-carboxylic acid has a molecular weight of 845.18 g/mol, XLogP of 13.01, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanylidene]ethyl]pyridine-3-carboxylic acid;6-[2-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanylidene]ethyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 70182649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).