4-(8,8,11,11-tetramethyl-5,6,9,10-tetrahydronaphtho[2,3-h]cinnolin-4-yl)benzoic acid

C27H28N2O2 — CID 10319494

IUPAC4-(8,8,11,11-tetramethyl-5,6,9,10-tetrahydronaphtho[2,3-h]cinnolin-4-yl)benzoic acid
SMILESCC1(C)CCC(C)(C)c2cc3c(cc21)CCc1c(-c2ccc(C(=O)O)cc2)cnnc1-3
InChIInChI=1S/C27H28N2O2/c1-26(2)11-12-27(3,4)23-14-20-18(13-22(23)26)9-10-19-21(15-28-29-24(19)20)16-5-7-17(8-6-16)25(30)31/h5-8,13-15H,9-12H2,1-4H3,(H,30,31)
InChIKeyIYOYVLBTKKRLBC-UHFFFAOYSA-N
MW412.53 g/mol
LogP5.96
Rot. Bonds2

About 4-(8,8,11,11-tetramethyl-5,6,9,10-tetrahydronaphtho[2,3-h]cinnolin-4-yl)benzoic acid

4-(8,8,11,11-tetramethyl-5,6,9,10-tetrahydronaphtho[2,3-h]cinnolin-4-yl)benzoic acid (PubChem CID 10319494) has the molecular formula C27H28N2O2 and a molecular weight of 412.53 g/mol. Its IUPAC name is 4-(8,8,11,11-tetramethyl-5,6,9,10-tetrahydronaphtho[2,3-h]cinnolin-4-yl)benzoic acid.

Molecular Properties

Compound Name4-(8,8,11,11-tetramethyl-5,6,9,10-tetrahydronaphtho[2,3-h]cinnolin-4-yl)benzoic acid
PubChem CID10319494
Molecular FormulaC27H28N2O2
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC Name4-(8,8,11,11-tetramethyl-5,6,9,10-tetrahydronaphtho[2,3-h]cinnolin-4-yl)benzoic acid
SMILESCC1(C)CCC(C)(C)c2cc3c(cc21)CCc1c(-c2ccc(C(=O)O)cc2)cnnc1-3
InChIInChI=1S/C27H28N2O2/c1-26(2)11-12-27(3,4)23-14-20-18(13-22(23)26)9-10-19-21(15-28-29-24(19)20)16-5-7-17(8-6-16)25(30)31/h5-8,13-15H,9-12H2,1-4H3,(H,30,31)
InChIKeyIYOYVLBTKKRLBC-UHFFFAOYSA-N
XLogP5.96
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.53
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(8,8,11,11-tetramethyl-5,6,9,10-tetrahydronaphtho[2,3-h]cinnolin-4-yl)benzoic acid?
The IUPAC name of 4-(8,8,11,11-tetramethyl-5,6,9,10-tetrahydronaphtho[2,3-h]cinnolin-4-yl)benzoic acid (CID 10319494) is 4-(8,8,11,11-tetramethyl-5,6,9,10-tetrahydronaphtho[2,3-h]cinnolin-4-yl)benzoic acid.
What is the SMILES notation for 4-(8,8,11,11-tetramethyl-5,6,9,10-tetrahydronaphtho[2,3-h]cinnolin-4-yl)benzoic acid?
The canonical SMILES for 4-(8,8,11,11-tetramethyl-5,6,9,10-tetrahydronaphtho[2,3-h]cinnolin-4-yl)benzoic acid is CC1(C)CCC(C)(C)c2cc3c(cc21)CCc1c(-c2ccc(C(=O)O)cc2)cnnc1-3.
What is the InChIKey of 4-(8,8,11,11-tetramethyl-5,6,9,10-tetrahydronaphtho[2,3-h]cinnolin-4-yl)benzoic acid?
The InChIKey is IYOYVLBTKKRLBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O2/c1-26(2)11-12-27(3,4)23-14-20-18(13-22(23)26)9-10-19-21(15-28-29-24(19)20)16-5-7-17(8-6-16)25(30)31/h5-8,13-15H,9-12H2,1-4H3,(H,30,31).
What are the key properties of 4-(8,8,11,11-tetramethyl-5,6,9,10-tetrahydronaphtho[2,3-h]cinnolin-4-yl)benzoic acid?
4-(8,8,11,11-tetramethyl-5,6,9,10-tetrahydronaphtho[2,3-h]cinnolin-4-yl)benzoic acid has a molecular weight of 412.53 g/mol, XLogP of 5.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8,8,11,11-tetramethyl-5,6,9,10-tetrahydronaphtho[2,3-h]cinnolin-4-yl)benzoic acid is sourced from PubChem (CID 10319494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).