bis[2-(2-butan-2-yl-4,6-dinitrophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate

C27H22F12N4O11 — CID 88825730

IUPACbis[2-(2-butan-2-yl-4,6-dinitrophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate
SMILESCCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1C(OC(=O)OC(c1c(C(C)CC)cc([N+](=O)[O-])cc1[N+](=O)[O-])(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C27H22F12N4O11/c1-5-11(3)15-7-13(40(45)46)9-17(42(49)50)19(15)22(24(28,29)30,25(31,32)33)53-21(44)54-23(26(34,35)36,27(37,38)39)20-16(12(4)6-2)8-14(41(47)48)10-18(20)43(51)52/h7-12H,5-6H2,1-4H3
InChIKeyZNRXBLJCYOYBKZ-UHFFFAOYSA-N
MW806.47 g/mol
LogP9.84
Rot. Bonds12

About bis[2-(2-butan-2-yl-4,6-dinitrophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate

bis[2-(2-butan-2-yl-4,6-dinitrophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate (PubChem CID 88825730) has the molecular formula C27H22F12N4O11 and a molecular weight of 806.47 g/mol. Its IUPAC name is bis[2-(2-butan-2-yl-4,6-dinitrophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate.

Molecular Properties

Compound Namebis[2-(2-butan-2-yl-4,6-dinitrophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate
PubChem CID88825730
Molecular FormulaC27H22F12N4O11
Molecular Weight806.47 g/mol
Exact Mass806.11
IUPAC Namebis[2-(2-butan-2-yl-4,6-dinitrophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate
SMILESCCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1C(OC(=O)OC(c1c(C(C)CC)cc([N+](=O)[O-])cc1[N+](=O)[O-])(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C27H22F12N4O11/c1-5-11(3)15-7-13(40(45)46)9-17(42(49)50)19(15)22(24(28,29)30,25(31,32)33)53-21(44)54-23(26(34,35)36,27(37,38)39)20-16(12(4)6-2)8-14(41(47)48)10-18(20)43(51)52/h7-12H,5-6H2,1-4H3
InChIKeyZNRXBLJCYOYBKZ-UHFFFAOYSA-N
XLogP9.84
TPSA208.09 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500806.47
LogP ≤ 59.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze bis[2-(2-butan-2-yl-4,6-dinitrophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate 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 bis[2-(2-butan-2-yl-4,6-dinitrophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate?
The IUPAC name of bis[2-(2-butan-2-yl-4,6-dinitrophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate (CID 88825730) is bis[2-(2-butan-2-yl-4,6-dinitrophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate.
What is the SMILES notation for bis[2-(2-butan-2-yl-4,6-dinitrophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate?
The canonical SMILES for bis[2-(2-butan-2-yl-4,6-dinitrophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate is CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1C(OC(=O)OC(c1c(C(C)CC)cc([N+](=O)[O-])cc1[N+](=O)[O-])(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of bis[2-(2-butan-2-yl-4,6-dinitrophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate?
The InChIKey is ZNRXBLJCYOYBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F12N4O11/c1-5-11(3)15-7-13(40(45)46)9-17(42(49)50)19(15)22(24(28,29)30,25(31,32)33)53-21(44)54-23(26(34,35)36,27(37,38)39)20-16(12(4)6-2)8-14(41(47)48)10-18(20)43(51)52/h7-12H,5-6H2,1-4H3.
What are the key properties of bis[2-(2-butan-2-yl-4,6-dinitrophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate?
bis[2-(2-butan-2-yl-4,6-dinitrophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate has a molecular weight of 806.47 g/mol, XLogP of 9.84, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(2-butan-2-yl-4,6-dinitrophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate is sourced from PubChem (CID 88825730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).