ethyl-(4-nonadecylphenyl)-octadecylazanium;tetrakis(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)boranuide

C85H86BF28N — CID 162730691

About ethyl-(4-nonadecylphenyl)-octadecylazanium;tetrakis(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)boranuide

ethyl-(4-nonadecylphenyl)-octadecylazanium;tetrakis(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)boranuide (PubChem CID 162730691) has the molecular formula C85H86BF28N and a molecular weight of 1664.39 g/mol. Its IUPAC name is ethyl-(4-nonadecylphenyl)-octadecylazanium;tetrakis(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)boranuide.

Molecular Properties

• Compound Name: ethyl-(4-nonadecylphenyl)-octadecylazanium;tetrakis(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)boranuide
• PubChem CID: 162730691
• Molecular Formula: C85H86BF28N
• Molecular Weight: 1664.39 g/mol
• Exact Mass: 1663.64
• IUPAC Name: ethyl-(4-nonadecylphenyl)-octadecylazanium;tetrakis(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)boranuide
• SMILES: CCCCCCCCCCCCCCCCCCCc1ccc([NH+](CC)CCCCCCCCCCCCCCCCCC)cc1.Fc1c(F)c(F)c2c(F)c([B-](c3c(F)c(F)c4c(F)c(F)c(F)c(F)c4c3F)(c3c(F)c(F)c4c(F)c(F)c(F)c(F)c4c3F)c3c(F)c(F)c4c(F)c(F)c(F)c(F)c4c3F)c(F)c(F)c2c1F
• InChI: InChI=1S/C45H85N.C40BF28/c1-4-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-44-39-41-45(42-40-44)46(6-3)43-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-5-2;42-13-1-5(25(54)37(66)33(62)21(1)50)17(46)29(58)9(13)41(10-14(43)2-6(18(47)30(10)59)26(55)38(67)34(63)22(2)51,11-15(44)3-7(19(48)31(11)60)27(56)39(68)35(64)23(3)52)12-16(45)4-8(20(49)32(12)61)28(57)40(69)36(65)24(4)53/h39-42H,4-38,43H2,1-3H3;/q;-1/p+1
• InChIKey: PVSOKBDEFJGCTC-UHFFFAOYSA-O
• XLogP: 26.25
• TPSA: 4.44 Ų
• H-Bond Donors: 1
• Rotatable Bonds: 41
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1664.39
LogP ≤ 5	26.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl-(4-nonadecylphenyl)-octadecylazanium;tetrakis(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)boranuide (CID 162730691) is ethyl-(4-nonadecylphenyl)-octadecylazanium;tetrakis(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)boranuide.

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

The canonical SMILES for ethyl-(4-nonadecylphenyl)-octadecylazanium;tetrakis(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)boranuide is CCCCCCCCCCCCCCCCCCCc1ccc([NH+](CC)CCCCCCCCCCCCCCCCCC)cc1.Fc1c(F)c(F)c2c(F)c([B-](c3c(F)c(F)c4c(F)c(F)c(F)c(F)c4c3F)(c3c(F)c(F)c4c(F)c(F)c(F)c(F)c4c3F)c3c(F)c(F)c4c(F)c(F)c(F)c(F)c4c3F)c(F)c(F)c2c1F.

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

The InChIKey is PVSOKBDEFJGCTC-UHFFFAOYSA-O. The full InChI is InChI=1S/C45H85N.C40BF28/c1-4-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-44-39-41-45(42-40-44)46(6-3)43-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-5-2;42-13-1-5(25(54)37(66)33(62)21(1)50)17(46)29(58)9(13)41(10-14(43)2-6(18(47)30(10)59)26(55)38(67)34(63)22(2)51,11-15(44)3-7(19(48)31(11)60)27(56)39(68)35(64)23(3)52)12-16(45)4-8(20(49)32(12)61)28(57)40(69)36(65)24(4)53/h39-42H,4-38,43H2,1-3H3;/q;-1/p+1.

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

ethyl-(4-nonadecylphenyl)-octadecylazanium;tetrakis(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)boranuide has a molecular weight of 1664.39 g/mol, XLogP of 26.25, 41 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl-(4-nonadecylphenyl)-octadecylazanium;tetrakis(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)boranuide is sourced from PubChem (CID 162730691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).