3,5-dichloro-2,4,6-tris(ditert-butylamino)benzoic acid

C31H55Cl2N3O2 — CID 139614425

IUPAC3,5-dichloro-2,4,6-tris(ditert-butylamino)benzoic acid
SMILESCC(C)(C)N(c1c(Cl)c(N(C(C)(C)C)C(C)(C)C)c(C(=O)O)c(N(C(C)(C)C)C(C)(C)C)c1Cl)C(C)(C)C
InChIInChI=1S/C31H55Cl2N3O2/c1-26(2,3)34(27(4,5)6)22-19(25(37)38)23(35(28(7,8)9)29(10,11)12)21(33)24(20(22)32)36(30(13,14)15)31(16,17)18/h1-18H3,(H,37,38)
InChIKeySQLOIGSPVLYXEC-UHFFFAOYSA-N
MW572.71 g/mol
LogP9.90
Rot. Bonds4

About 3,5-dichloro-2,4,6-tris(ditert-butylamino)benzoic acid

3,5-dichloro-2,4,6-tris(ditert-butylamino)benzoic acid (PubChem CID 139614425) has the molecular formula C31H55Cl2N3O2 and a molecular weight of 572.71 g/mol. Its IUPAC name is 3,5-dichloro-2,4,6-tris(ditert-butylamino)benzoic acid.

Molecular Properties

Compound Name3,5-dichloro-2,4,6-tris(ditert-butylamino)benzoic acid
PubChem CID139614425
Molecular FormulaC31H55Cl2N3O2
Molecular Weight572.71 g/mol
Exact Mass571.37
IUPAC Name3,5-dichloro-2,4,6-tris(ditert-butylamino)benzoic acid
SMILESCC(C)(C)N(c1c(Cl)c(N(C(C)(C)C)C(C)(C)C)c(C(=O)O)c(N(C(C)(C)C)C(C)(C)C)c1Cl)C(C)(C)C
InChIInChI=1S/C31H55Cl2N3O2/c1-26(2,3)34(27(4,5)6)22-19(25(37)38)23(35(28(7,8)9)29(10,11)12)21(33)24(20(22)32)36(30(13,14)15)31(16,17)18/h1-18H3,(H,37,38)
InChIKeySQLOIGSPVLYXEC-UHFFFAOYSA-N
XLogP9.90
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.71
LogP ≤ 59.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-2,4,6-tris(ditert-butylamino)benzoic acid?
The IUPAC name of 3,5-dichloro-2,4,6-tris(ditert-butylamino)benzoic acid (CID 139614425) is 3,5-dichloro-2,4,6-tris(ditert-butylamino)benzoic acid.
What is the SMILES notation for 3,5-dichloro-2,4,6-tris(ditert-butylamino)benzoic acid?
The canonical SMILES for 3,5-dichloro-2,4,6-tris(ditert-butylamino)benzoic acid is CC(C)(C)N(c1c(Cl)c(N(C(C)(C)C)C(C)(C)C)c(C(=O)O)c(N(C(C)(C)C)C(C)(C)C)c1Cl)C(C)(C)C.
What is the InChIKey of 3,5-dichloro-2,4,6-tris(ditert-butylamino)benzoic acid?
The InChIKey is SQLOIGSPVLYXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H55Cl2N3O2/c1-26(2,3)34(27(4,5)6)22-19(25(37)38)23(35(28(7,8)9)29(10,11)12)21(33)24(20(22)32)36(30(13,14)15)31(16,17)18/h1-18H3,(H,37,38).
What are the key properties of 3,5-dichloro-2,4,6-tris(ditert-butylamino)benzoic acid?
3,5-dichloro-2,4,6-tris(ditert-butylamino)benzoic acid has a molecular weight of 572.71 g/mol, XLogP of 9.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-2,4,6-tris(ditert-butylamino)benzoic acid is sourced from PubChem (CID 139614425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).