octadecyl(phenyl)azanium;tetrakis(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)boranuide

C64H44BF28N — CID 175823910

About octadecyl(phenyl)azanium;tetrakis(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)boranuide

octadecyl(phenyl)azanium;tetrakis(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)boranuide (PubChem CID 175823910) has the molecular formula C64H44BF28N and a molecular weight of 1369.82 g/mol. Its IUPAC name is octadecyl(phenyl)azanium;tetrakis(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)boranuide.

Molecular Properties

• Compound Name: octadecyl(phenyl)azanium;tetrakis(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)boranuide
• PubChem CID: 175823910
• Molecular Formula: C64H44BF28N
• Molecular Weight: 1369.82 g/mol
• Exact Mass: 1369.31
• IUPAC Name: octadecyl(phenyl)azanium;tetrakis(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)boranuide
• SMILES: CCCCCCCCCCCCCCCCCC[NH2+]c1ccccc1.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/C40BF28.C24H43N/c42-13-1-5(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;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-25-24-21-18-17-19-22-24/h;17-19,21-22,25H,2-16,20,23H2,1H3/q-1;/p+1
• InChIKey: SMZZCFKIXNSNQC-UHFFFAOYSA-O
• XLogP: 18.71
• TPSA: 16.61 Ų
• H-Bond Donors: 1
• Rotatable Bonds: 22
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1369.82
LogP ≤ 5	18.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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 octadecyl(phenyl)azanium;tetrakis(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)boranuide?

The IUPAC name of octadecyl(phenyl)azanium;tetrakis(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)boranuide (CID 175823910) is octadecyl(phenyl)azanium;tetrakis(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)boranuide.

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

The canonical SMILES for octadecyl(phenyl)azanium;tetrakis(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)boranuide is CCCCCCCCCCCCCCCCCC[NH2+]c1ccccc1.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 octadecyl(phenyl)azanium;tetrakis(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)boranuide?

The InChIKey is SMZZCFKIXNSNQC-UHFFFAOYSA-O. The full InChI is InChI=1S/C40BF28.C24H43N/c42-13-1-5(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;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-25-24-21-18-17-19-22-24/h;17-19,21-22,25H,2-16,20,23H2,1H3/q-1;/p+1.

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

octadecyl(phenyl)azanium;tetrakis(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)boranuide has a molecular weight of 1369.82 g/mol, XLogP of 18.71, 22 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for octadecyl(phenyl)azanium;tetrakis(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)boranuide is sourced from PubChem (CID 175823910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).