6-[[4-(4-tert-butylphenyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-nitrosomethyl]naphthalene-2-carboxylic acid

C36H39NO3 — CID 90703838

IUPAC6-[[4-(4-tert-butylphenyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-nitrosomethyl]naphthalene-2-carboxylic acid
SMILESCC(C)(C)c1ccc(-c2cc(C(N=O)c3ccc4cc(C(=O)O)ccc4c3)cc3c2C(C)(C)CCC3(C)C)cc1
InChIInChI=1S/C36H39NO3/c1-34(2,3)28-14-12-22(13-15-28)29-20-27(21-30-31(29)36(6,7)17-16-35(30,4)5)32(37-40)25-10-8-24-19-26(33(38)39)11-9-23(24)18-25/h8-15,18-21,32H,16-17H2,1-7H3,(H,38,39)
InChIKeyKBXVCGCIBVCPTG-UHFFFAOYSA-N
MW533.71 g/mol
LogP9.71
Rot. Bonds5

About 6-[[4-(4-tert-butylphenyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-nitrosomethyl]naphthalene-2-carboxylic acid

6-[[4-(4-tert-butylphenyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-nitrosomethyl]naphthalene-2-carboxylic acid (PubChem CID 90703838) has the molecular formula C36H39NO3 and a molecular weight of 533.71 g/mol. Its IUPAC name is 6-[[4-(4-tert-butylphenyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-nitrosomethyl]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name6-[[4-(4-tert-butylphenyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-nitrosomethyl]naphthalene-2-carboxylic acid
PubChem CID90703838
Molecular FormulaC36H39NO3
Molecular Weight533.71 g/mol
Exact Mass533.29
IUPAC Name6-[[4-(4-tert-butylphenyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-nitrosomethyl]naphthalene-2-carboxylic acid
SMILESCC(C)(C)c1ccc(-c2cc(C(N=O)c3ccc4cc(C(=O)O)ccc4c3)cc3c2C(C)(C)CCC3(C)C)cc1
InChIInChI=1S/C36H39NO3/c1-34(2,3)28-14-12-22(13-15-28)29-20-27(21-30-31(29)36(6,7)17-16-35(30,4)5)32(37-40)25-10-8-24-19-26(33(38)39)11-9-23(24)18-25/h8-15,18-21,32H,16-17H2,1-7H3,(H,38,39)
InChIKeyKBXVCGCIBVCPTG-UHFFFAOYSA-N
XLogP9.71
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.71
LogP ≤ 59.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-(4-tert-butylphenyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-nitrosomethyl]naphthalene-2-carboxylic acid?
The IUPAC name of 6-[[4-(4-tert-butylphenyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-nitrosomethyl]naphthalene-2-carboxylic acid (CID 90703838) is 6-[[4-(4-tert-butylphenyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-nitrosomethyl]naphthalene-2-carboxylic acid.
What is the SMILES notation for 6-[[4-(4-tert-butylphenyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-nitrosomethyl]naphthalene-2-carboxylic acid?
The canonical SMILES for 6-[[4-(4-tert-butylphenyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-nitrosomethyl]naphthalene-2-carboxylic acid is CC(C)(C)c1ccc(-c2cc(C(N=O)c3ccc4cc(C(=O)O)ccc4c3)cc3c2C(C)(C)CCC3(C)C)cc1.
What is the InChIKey of 6-[[4-(4-tert-butylphenyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-nitrosomethyl]naphthalene-2-carboxylic acid?
The InChIKey is KBXVCGCIBVCPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39NO3/c1-34(2,3)28-14-12-22(13-15-28)29-20-27(21-30-31(29)36(6,7)17-16-35(30,4)5)32(37-40)25-10-8-24-19-26(33(38)39)11-9-23(24)18-25/h8-15,18-21,32H,16-17H2,1-7H3,(H,38,39).
What are the key properties of 6-[[4-(4-tert-butylphenyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-nitrosomethyl]naphthalene-2-carboxylic acid?
6-[[4-(4-tert-butylphenyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-nitrosomethyl]naphthalene-2-carboxylic acid has a molecular weight of 533.71 g/mol, XLogP of 9.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(4-tert-butylphenyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-nitrosomethyl]naphthalene-2-carboxylic acid is sourced from PubChem (CID 90703838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).