1-[2-[4-[2-(2,5-dioxopyrrol-1-yl)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]ethyl]pyrrole-2,5-dione;tetrakis(2,2,2-trifluoroacetic acid)

C28H34F12N6O12 — CID 171317708

IUPAC1-[2-[4-[2-(2,5-dioxopyrrol-1-yl)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]ethyl]pyrrole-2,5-dione;tetrakis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1C=CC(=O)N1CCN1CCNCCNCCN(CCN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C20H30N6O4.4C2HF3O2/c27-17-1-2-18(28)25(17)15-13-23-9-7-21-5-6-22-8-10-24(12-11-23)14-16-26-19(29)3-4-20(26)30;4*3-2(4,5)1(6)7/h1-4,21-22H,5-16H2;4*(H,6,7)
InChIKeyHXLVYHWWTXDMNF-UHFFFAOYSA-N
MW874.59 g/mol
LogP0.17
Rot. Bonds6

About 1-[2-[4-[2-(2,5-dioxopyrrol-1-yl)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]ethyl]pyrrole-2,5-dione;tetrakis(2,2,2-trifluoroacetic acid)

1-[2-[4-[2-(2,5-dioxopyrrol-1-yl)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]ethyl]pyrrole-2,5-dione;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 171317708) has the molecular formula C28H34F12N6O12 and a molecular weight of 874.59 g/mol. Its IUPAC name is 1-[2-[4-[2-(2,5-dioxopyrrol-1-yl)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]ethyl]pyrrole-2,5-dione;tetrakis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-[2-[4-[2-(2,5-dioxopyrrol-1-yl)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]ethyl]pyrrole-2,5-dione;tetrakis(2,2,2-trifluoroacetic acid)
PubChem CID171317708
Molecular FormulaC28H34F12N6O12
Molecular Weight874.59 g/mol
Exact Mass874.20
IUPAC Name1-[2-[4-[2-(2,5-dioxopyrrol-1-yl)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]ethyl]pyrrole-2,5-dione;tetrakis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1C=CC(=O)N1CCN1CCNCCNCCN(CCN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C20H30N6O4.4C2HF3O2/c27-17-1-2-18(28)25(17)15-13-23-9-7-21-5-6-22-8-10-24(12-11-23)14-16-26-19(29)3-4-20(26)30;4*3-2(4,5)1(6)7/h1-4,21-22H,5-16H2;4*(H,6,7)
InChIKeyHXLVYHWWTXDMNF-UHFFFAOYSA-N
XLogP0.17
TPSA254.50 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500874.59
LogP ≤ 50.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 1-[2-[4-[2-(2,5-dioxopyrrol-1-yl)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]ethyl]pyrrole-2,5-dione;tetrakis(2,2,2-trifluoroacetic acid) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[2-(2,5-dioxopyrrol-1-yl)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]ethyl]pyrrole-2,5-dione;tetrakis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-[2-[4-[2-(2,5-dioxopyrrol-1-yl)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]ethyl]pyrrole-2,5-dione;tetrakis(2,2,2-trifluoroacetic acid) (CID 171317708) is 1-[2-[4-[2-(2,5-dioxopyrrol-1-yl)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]ethyl]pyrrole-2,5-dione;tetrakis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-[2-[4-[2-(2,5-dioxopyrrol-1-yl)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]ethyl]pyrrole-2,5-dione;tetrakis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-[2-[4-[2-(2,5-dioxopyrrol-1-yl)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]ethyl]pyrrole-2,5-dione;tetrakis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1C=CC(=O)N1CCN1CCNCCNCCN(CCN2C(=O)C=CC2=O)CC1.
What is the InChIKey of 1-[2-[4-[2-(2,5-dioxopyrrol-1-yl)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]ethyl]pyrrole-2,5-dione;tetrakis(2,2,2-trifluoroacetic acid)?
The InChIKey is HXLVYHWWTXDMNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O4.4C2HF3O2/c27-17-1-2-18(28)25(17)15-13-23-9-7-21-5-6-22-8-10-24(12-11-23)14-16-26-19(29)3-4-20(26)30;4*3-2(4,5)1(6)7/h1-4,21-22H,5-16H2;4*(H,6,7).
What are the key properties of 1-[2-[4-[2-(2,5-dioxopyrrol-1-yl)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]ethyl]pyrrole-2,5-dione;tetrakis(2,2,2-trifluoroacetic acid)?
1-[2-[4-[2-(2,5-dioxopyrrol-1-yl)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]ethyl]pyrrole-2,5-dione;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 874.59 g/mol, XLogP of 0.17, 6 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[2-(2,5-dioxopyrrol-1-yl)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]ethyl]pyrrole-2,5-dione;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171317708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).