4-(1-benzyl-7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indazol-3-yl)benzoic acid

C33H34N2O2 — CID 10458303

IUPAC4-(1-benzyl-7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indazol-3-yl)benzoic acid
SMILESCC1(C)CCC(C)(C)c2cc3c(cc21)CCc1c(-c2ccc(C(=O)O)cc2)nn(Cc2ccccc2)c1-3
InChIInChI=1S/C33H34N2O2/c1-32(2)16-17-33(3,4)28-19-26-24(18-27(28)32)14-15-25-29(22-10-12-23(13-11-22)31(36)37)34-35(30(25)26)20-21-8-6-5-7-9-21/h5-13,18-19H,14-17,20H2,1-4H3,(H,36,37)
InChIKeyKSHBUZXOUSYXAJ-UHFFFAOYSA-N
MW490.65 g/mol
LogP7.41
Rot. Bonds4

About 4-(1-benzyl-7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indazol-3-yl)benzoic acid

4-(1-benzyl-7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indazol-3-yl)benzoic acid (PubChem CID 10458303) has the molecular formula C33H34N2O2 and a molecular weight of 490.65 g/mol. Its IUPAC name is 4-(1-benzyl-7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indazol-3-yl)benzoic acid.

Molecular Properties

Compound Name4-(1-benzyl-7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indazol-3-yl)benzoic acid
PubChem CID10458303
Molecular FormulaC33H34N2O2
Molecular Weight490.65 g/mol
Exact Mass490.26
IUPAC Name4-(1-benzyl-7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indazol-3-yl)benzoic acid
SMILESCC1(C)CCC(C)(C)c2cc3c(cc21)CCc1c(-c2ccc(C(=O)O)cc2)nn(Cc2ccccc2)c1-3
InChIInChI=1S/C33H34N2O2/c1-32(2)16-17-33(3,4)28-19-26-24(18-27(28)32)14-15-25-29(22-10-12-23(13-11-22)31(36)37)34-35(30(25)26)20-21-8-6-5-7-9-21/h5-13,18-19H,14-17,20H2,1-4H3,(H,36,37)
InChIKeyKSHBUZXOUSYXAJ-UHFFFAOYSA-N
XLogP7.41
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.65
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1-benzyl-7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indazol-3-yl)benzoic acid?
The IUPAC name of 4-(1-benzyl-7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indazol-3-yl)benzoic acid (CID 10458303) is 4-(1-benzyl-7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indazol-3-yl)benzoic acid.
What is the SMILES notation for 4-(1-benzyl-7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indazol-3-yl)benzoic acid?
The canonical SMILES for 4-(1-benzyl-7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indazol-3-yl)benzoic acid is CC1(C)CCC(C)(C)c2cc3c(cc21)CCc1c(-c2ccc(C(=O)O)cc2)nn(Cc2ccccc2)c1-3.
What is the InChIKey of 4-(1-benzyl-7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indazol-3-yl)benzoic acid?
The InChIKey is KSHBUZXOUSYXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N2O2/c1-32(2)16-17-33(3,4)28-19-26-24(18-27(28)32)14-15-25-29(22-10-12-23(13-11-22)31(36)37)34-35(30(25)26)20-21-8-6-5-7-9-21/h5-13,18-19H,14-17,20H2,1-4H3,(H,36,37).
What are the key properties of 4-(1-benzyl-7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indazol-3-yl)benzoic acid?
4-(1-benzyl-7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indazol-3-yl)benzoic acid has a molecular weight of 490.65 g/mol, XLogP of 7.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzyl-7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indazol-3-yl)benzoic acid is sourced from PubChem (CID 10458303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).