[4-(dimethylamino)pyridin-1-ium-1-yl]-(4-methylbenzoyl)oxy-bis(2,3,4,5,6-pentafluorophenyl)boranuide

C27H17BF10N2O2 — CID 139173949

IUPAC[4-(dimethylamino)pyridin-1-ium-1-yl]-(4-methylbenzoyl)oxy-bis(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESCc1ccc(C(=O)O[B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)[n+]2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C27H17BF10N2O2/c1-12-4-6-13(7-5-12)27(41)42-28(40-10-8-14(9-11-40)39(2)3,15-17(29)21(33)25(37)22(34)18(15)30)16-19(31)23(35)26(38)24(36)20(16)32/h4-11H,1-3H3
InChIKeyCLEKLQLFWXVLSS-UHFFFAOYSA-N
MW602.24 g/mol
LogP4.70
Rot. Bonds6

About [4-(dimethylamino)pyridin-1-ium-1-yl]-(4-methylbenzoyl)oxy-bis(2,3,4,5,6-pentafluorophenyl)boranuide

[4-(dimethylamino)pyridin-1-ium-1-yl]-(4-methylbenzoyl)oxy-bis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139173949) has the molecular formula C27H17BF10N2O2 and a molecular weight of 602.24 g/mol. Its IUPAC name is [4-(dimethylamino)pyridin-1-ium-1-yl]-(4-methylbenzoyl)oxy-bis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

Compound Name[4-(dimethylamino)pyridin-1-ium-1-yl]-(4-methylbenzoyl)oxy-bis(2,3,4,5,6-pentafluorophenyl)boranuide
PubChem CID139173949
Molecular FormulaC27H17BF10N2O2
Molecular Weight602.24 g/mol
Exact Mass602.12
IUPAC Name[4-(dimethylamino)pyridin-1-ium-1-yl]-(4-methylbenzoyl)oxy-bis(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESCc1ccc(C(=O)O[B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)[n+]2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C27H17BF10N2O2/c1-12-4-6-13(7-5-12)27(41)42-28(40-10-8-14(9-11-40)39(2)3,15-17(29)21(33)25(37)22(34)18(15)30)16-19(31)23(35)26(38)24(36)20(16)32/h4-11H,1-3H3
InChIKeyCLEKLQLFWXVLSS-UHFFFAOYSA-N
XLogP4.70
TPSA33.42 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.24
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of [4-(dimethylamino)pyridin-1-ium-1-yl]-(4-methylbenzoyl)oxy-bis(2,3,4,5,6-pentafluorophenyl)boranuide?
The IUPAC name of [4-(dimethylamino)pyridin-1-ium-1-yl]-(4-methylbenzoyl)oxy-bis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139173949) is [4-(dimethylamino)pyridin-1-ium-1-yl]-(4-methylbenzoyl)oxy-bis(2,3,4,5,6-pentafluorophenyl)boranuide.
What is the SMILES notation for [4-(dimethylamino)pyridin-1-ium-1-yl]-(4-methylbenzoyl)oxy-bis(2,3,4,5,6-pentafluorophenyl)boranuide?
The canonical SMILES for [4-(dimethylamino)pyridin-1-ium-1-yl]-(4-methylbenzoyl)oxy-bis(2,3,4,5,6-pentafluorophenyl)boranuide is Cc1ccc(C(=O)O[B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)[n+]2ccc(N(C)C)cc2)cc1.
What is the InChIKey of [4-(dimethylamino)pyridin-1-ium-1-yl]-(4-methylbenzoyl)oxy-bis(2,3,4,5,6-pentafluorophenyl)boranuide?
The InChIKey is CLEKLQLFWXVLSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17BF10N2O2/c1-12-4-6-13(7-5-12)27(41)42-28(40-10-8-14(9-11-40)39(2)3,15-17(29)21(33)25(37)22(34)18(15)30)16-19(31)23(35)26(38)24(36)20(16)32/h4-11H,1-3H3.
What are the key properties of [4-(dimethylamino)pyridin-1-ium-1-yl]-(4-methylbenzoyl)oxy-bis(2,3,4,5,6-pentafluorophenyl)boranuide?
[4-(dimethylamino)pyridin-1-ium-1-yl]-(4-methylbenzoyl)oxy-bis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 602.24 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dimethylamino)pyridin-1-ium-1-yl]-(4-methylbenzoyl)oxy-bis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139173949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).