6-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]naphthalene-1-carboxylic acid;6-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]naphthalene-1-carboxylic acid

C50H53NO6S — CID 158058601

IUPAC6-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]naphthalene-1-carboxylic acid;6-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]naphthalene-1-carboxylic acid
SMILESCC1(C)CCC(C)(C)c2cc(Nc3ccc4c(C(=O)O)cccc4c3)ccc21.CC1(C)CCC(C)(C)c2cc(S(=O)(=O)c3ccc4c(C(=O)O)cccc4c3)ccc21
InChIInChI=1S/C25H27NO2.C25H26O4S/c1-24(2)12-13-25(3,4)22-15-18(9-11-21(22)24)26-17-8-10-19-16(14-17)6-5-7-20(19)23(27)28;1-24(2)12-13-25(3,4)22-15-18(9-11-21(22)24)30(28,29)17-8-10-19-16(14-17)6-5-7-20(19)23(26)27/h5-11,14-15,26H,12-13H2,1-4H3,(H,27,28);5-11,14-15H,12-13H2,1-4H3,(H,26,27)
InChIKeyFKJGSDVWPYCGQN-UHFFFAOYSA-N
MW796.04 g/mol
LogP12.35
Rot. Bonds6

About 6-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]naphthalene-1-carboxylic acid;6-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]naphthalene-1-carboxylic acid

6-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]naphthalene-1-carboxylic acid;6-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]naphthalene-1-carboxylic acid (PubChem CID 158058601) has the molecular formula C50H53NO6S and a molecular weight of 796.04 g/mol. Its IUPAC name is 6-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]naphthalene-1-carboxylic acid;6-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name6-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]naphthalene-1-carboxylic acid;6-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]naphthalene-1-carboxylic acid
PubChem CID158058601
Molecular FormulaC50H53NO6S
Molecular Weight796.04 g/mol
Exact Mass795.36
IUPAC Name6-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]naphthalene-1-carboxylic acid;6-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]naphthalene-1-carboxylic acid
SMILESCC1(C)CCC(C)(C)c2cc(Nc3ccc4c(C(=O)O)cccc4c3)ccc21.CC1(C)CCC(C)(C)c2cc(S(=O)(=O)c3ccc4c(C(=O)O)cccc4c3)ccc21
InChIInChI=1S/C25H27NO2.C25H26O4S/c1-24(2)12-13-25(3,4)22-15-18(9-11-21(22)24)26-17-8-10-19-16(14-17)6-5-7-20(19)23(27)28;1-24(2)12-13-25(3,4)22-15-18(9-11-21(22)24)30(28,29)17-8-10-19-16(14-17)6-5-7-20(19)23(26)27/h5-11,14-15,26H,12-13H2,1-4H3,(H,27,28);5-11,14-15H,12-13H2,1-4H3,(H,26,27)
InChIKeyFKJGSDVWPYCGQN-UHFFFAOYSA-N
XLogP12.35
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.04
LogP ≤ 512.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 6-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]naphthalene-1-carboxylic acid;6-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]naphthalene-1-carboxylic acid with MolForge

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Related Compounds

5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)naphthalene-2-carboxylic acid
CID 10023043
4-(5,5,8,8-tetramethyl-6,7-dihydroanthracene-1-carbonyl)benzoic acid
CID 18615013
6-hydrazinylnaphthalene-1-carboxylic acid
CID 150501058
5,5,8,8-tetramethyl-N-naphthalen-1-yl-6,7-dihydronaphthalen-2-amine
CID 170774428
5,5,8,8-tetramethyl-N-[4-(4-phenylphenyl)phenyl]-6,7-dihydronaphthalen-2-amine
CID 174330207
(3-ethylsulfonylnaphthalen-1-yl)-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methanone
CID 139711829
5-(methylcarbamoyl)naphthalene-2-sulfonic acid
CID 163232980
1,1,3,3-tetramethyl-N-(1,1,3,3-tetramethyl-2H-inden-5-yl)-2H-inden-5-amine
CID 154972054
sodium;hydride;2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)benzoic acid
CID 173391917
[6-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)oxy]naphthalen-1-yl]methanol
CID 22120170
2-fluoro-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamothioyl]benzoic acid
CID 15463181
3-methyl-2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylideneamino]benzoic acid
CID 67875463

Frequently Asked Questions

What is the IUPAC name of 6-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]naphthalene-1-carboxylic acid;6-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]naphthalene-1-carboxylic acid?
The IUPAC name of 6-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]naphthalene-1-carboxylic acid;6-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]naphthalene-1-carboxylic acid (CID 158058601) is 6-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]naphthalene-1-carboxylic acid;6-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]naphthalene-1-carboxylic acid.
What is the SMILES notation for 6-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]naphthalene-1-carboxylic acid;6-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]naphthalene-1-carboxylic acid?
The canonical SMILES for 6-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]naphthalene-1-carboxylic acid;6-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]naphthalene-1-carboxylic acid is CC1(C)CCC(C)(C)c2cc(Nc3ccc4c(C(=O)O)cccc4c3)ccc21.CC1(C)CCC(C)(C)c2cc(S(=O)(=O)c3ccc4c(C(=O)O)cccc4c3)ccc21.
What is the InChIKey of 6-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]naphthalene-1-carboxylic acid;6-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]naphthalene-1-carboxylic acid?
The InChIKey is FKJGSDVWPYCGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO2.C25H26O4S/c1-24(2)12-13-25(3,4)22-15-18(9-11-21(22)24)26-17-8-10-19-16(14-17)6-5-7-20(19)23(27)28;1-24(2)12-13-25(3,4)22-15-18(9-11-21(22)24)30(28,29)17-8-10-19-16(14-17)6-5-7-20(19)23(26)27/h5-11,14-15,26H,12-13H2,1-4H3,(H,27,28);5-11,14-15H,12-13H2,1-4H3,(H,26,27).
What are the key properties of 6-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]naphthalene-1-carboxylic acid;6-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]naphthalene-1-carboxylic acid?
6-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]naphthalene-1-carboxylic acid;6-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]naphthalene-1-carboxylic acid has a molecular weight of 796.04 g/mol, XLogP of 12.35, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]naphthalene-1-carboxylic acid;6-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]naphthalene-1-carboxylic acid is sourced from PubChem (CID 158058601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).