prop-2-enylazanium;tetrakis(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)boranuide

C43H8BF28N — CID 174060481

About prop-2-enylazanium;tetrakis(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)boranuide

prop-2-enylazanium;tetrakis(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)boranuide (PubChem CID 174060481) has the molecular formula C43H8BF28N and a molecular weight of 1081.30 g/mol. Its IUPAC name is prop-2-enylazanium;tetrakis(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)boranuide.

Molecular Properties

• Compound Name: prop-2-enylazanium;tetrakis(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)boranuide
• PubChem CID: 174060481
• Molecular Formula: C43H8BF28N
• Molecular Weight: 1081.30 g/mol
• Exact Mass: 1081.03
• IUPAC Name: prop-2-enylazanium;tetrakis(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)boranuide
• SMILES: C=CC[NH3+].Fc1c(F)c(F)c2c([B-](c3c(F)c(F)c(F)c4c(F)c(F)c(F)c(F)c34)(c3c(F)c(F)c(F)c4c(F)c(F)c(F)c(F)c34)c3c(F)c(F)c(F)c4c(F)c(F)c(F)c(F)c34)c(F)c(F)c(F)c2c1F
• InChI: InChI=1S/C40BF28.C3H7N/c42-13-1-5(21(50)37(66)33(13)62)17(46)29(58)25(54)9(1)41(10-2-6(18(47)30(59)26(10)55)22(51)38(67)34(63)14(2)43,11-3-7(19(48)31(60)27(11)56)23(52)39(68)35(64)15(3)44)12-4-8(20(49)32(61)28(12)57)24(53)40(69)36(65)16(4)45;1-2-3-4/h;2H,1,3-4H2/q-1;/p+1
• InChIKey: CYWWRPPXBJFYLY-UHFFFAOYSA-O
• XLogP: 10.99
• TPSA: 27.64 Ų
• H-Bond Donors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1081.30
LogP ≤ 5	10.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-2-enylazanium;tetrakis(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)boranuide?

The IUPAC name of prop-2-enylazanium;tetrakis(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)boranuide (CID 174060481) is prop-2-enylazanium;tetrakis(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)boranuide.

What is the SMILES notation for prop-2-enylazanium;tetrakis(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)boranuide?

The canonical SMILES for prop-2-enylazanium;tetrakis(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)boranuide is C=CC[NH3+].Fc1c(F)c(F)c2c([B-](c3c(F)c(F)c(F)c4c(F)c(F)c(F)c(F)c34)(c3c(F)c(F)c(F)c4c(F)c(F)c(F)c(F)c34)c3c(F)c(F)c(F)c4c(F)c(F)c(F)c(F)c34)c(F)c(F)c(F)c2c1F.

What is the InChIKey of prop-2-enylazanium;tetrakis(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)boranuide?

The InChIKey is CYWWRPPXBJFYLY-UHFFFAOYSA-O. The full InChI is InChI=1S/C40BF28.C3H7N/c42-13-1-5(21(50)37(66)33(13)62)17(46)29(58)25(54)9(1)41(10-2-6(18(47)30(59)26(10)55)22(51)38(67)34(63)14(2)43,11-3-7(19(48)31(60)27(11)56)23(52)39(68)35(64)15(3)44)12-4-8(20(49)32(61)28(12)57)24(53)40(69)36(65)16(4)45;1-2-3-4/h;2H,1,3-4H2/q-1;/p+1.

What are the key properties of prop-2-enylazanium;tetrakis(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)boranuide?

prop-2-enylazanium;tetrakis(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)boranuide has a molecular weight of 1081.30 g/mol, XLogP of 10.99, 5 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enylazanium;tetrakis(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)boranuide is sourced from PubChem (CID 174060481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).