(2,3,4,5,6,7,8,9,10-nonafluoroanthracen-1-yl)oxy-(2,3,4,5,6-pentafluoropyren-1-yl)-(2,3,6-trifluorophenoxy)borane

C36H6BF17O2 — CID 141042502

About (2,3,4,5,6,7,8,9,10-nonafluoroanthracen-1-yl)oxy-(2,3,4,5,6-pentafluoropyren-1-yl)-(2,3,6-trifluorophenoxy)borane

(2,3,4,5,6,7,8,9,10-nonafluoroanthracen-1-yl)oxy-(2,3,4,5,6-pentafluoropyren-1-yl)-(2,3,6-trifluorophenoxy)borane (PubChem CID 141042502) has the molecular formula C36H6BF17O2 and a molecular weight of 804.22 g/mol. Its IUPAC name is (2,3,4,5,6,7,8,9,10-nonafluoroanthracen-1-yl)oxy-(2,3,4,5,6-pentafluoropyren-1-yl)-(2,3,6-trifluorophenoxy)borane.

Molecular Properties

• Compound Name: (2,3,4,5,6,7,8,9,10-nonafluoroanthracen-1-yl)oxy-(2,3,4,5,6-pentafluoropyren-1-yl)-(2,3,6-trifluorophenoxy)borane
• PubChem CID: 141042502
• Molecular Formula: C36H6BF17O2
• Molecular Weight: 804.22 g/mol
• Exact Mass: 804.02
• IUPAC Name: (2,3,4,5,6,7,8,9,10-nonafluoroanthracen-1-yl)oxy-(2,3,4,5,6-pentafluoropyren-1-yl)-(2,3,6-trifluorophenoxy)borane
• SMILES: Fc1ccc(F)c(OB(Oc2c(F)c(F)c(F)c3c(F)c4c(F)c(F)c(F)c(F)c4c(F)c23)c2c(F)c(F)c3c(F)c(F)c4c(F)ccc5ccc2c3c54)c1F
• InChI: InChI=1S/C36H6BF17O2/c38-9-4-2-7-1-3-8-13-12(7)14(9)24(44)25(45)15(13)26(46)30(50)20(8)37(55-35-11(40)6-5-10(39)21(35)41)56-36-19-18(29(49)33(53)34(36)54)22(42)16-17(23(19)43)28(48)32(52)31(51)27(16)47/h1-6H
• InChIKey: GAMNUUZLEOBNAL-UHFFFAOYSA-N
• XLogP: 11.11
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.22
LogP ≤ 5	11.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6,7,8,9,10-nonafluoroanthracen-1-yl)oxy-(2,3,4,5,6-pentafluoropyren-1-yl)-(2,3,6-trifluorophenoxy)borane?

The IUPAC name of (2,3,4,5,6,7,8,9,10-nonafluoroanthracen-1-yl)oxy-(2,3,4,5,6-pentafluoropyren-1-yl)-(2,3,6-trifluorophenoxy)borane (CID 141042502) is (2,3,4,5,6,7,8,9,10-nonafluoroanthracen-1-yl)oxy-(2,3,4,5,6-pentafluoropyren-1-yl)-(2,3,6-trifluorophenoxy)borane.

What is the SMILES notation for (2,3,4,5,6,7,8,9,10-nonafluoroanthracen-1-yl)oxy-(2,3,4,5,6-pentafluoropyren-1-yl)-(2,3,6-trifluorophenoxy)borane?

The canonical SMILES for (2,3,4,5,6,7,8,9,10-nonafluoroanthracen-1-yl)oxy-(2,3,4,5,6-pentafluoropyren-1-yl)-(2,3,6-trifluorophenoxy)borane is Fc1ccc(F)c(OB(Oc2c(F)c(F)c(F)c3c(F)c4c(F)c(F)c(F)c(F)c4c(F)c23)c2c(F)c(F)c3c(F)c(F)c4c(F)ccc5ccc2c3c54)c1F.

What is the InChIKey of (2,3,4,5,6,7,8,9,10-nonafluoroanthracen-1-yl)oxy-(2,3,4,5,6-pentafluoropyren-1-yl)-(2,3,6-trifluorophenoxy)borane?

The InChIKey is GAMNUUZLEOBNAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H6BF17O2/c38-9-4-2-7-1-3-8-13-12(7)14(9)24(44)25(45)15(13)26(46)30(50)20(8)37(55-35-11(40)6-5-10(39)21(35)41)56-36-19-18(29(49)33(53)34(36)54)22(42)16-17(23(19)43)28(48)32(52)31(51)27(16)47/h1-6H.

What are the key properties of (2,3,4,5,6,7,8,9,10-nonafluoroanthracen-1-yl)oxy-(2,3,4,5,6-pentafluoropyren-1-yl)-(2,3,6-trifluorophenoxy)borane?

(2,3,4,5,6,7,8,9,10-nonafluoroanthracen-1-yl)oxy-(2,3,4,5,6-pentafluoropyren-1-yl)-(2,3,6-trifluorophenoxy)borane has a molecular weight of 804.22 g/mol, XLogP of 11.11, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,4,5,6,7,8,9,10-nonafluoroanthracen-1-yl)oxy-(2,3,4,5,6-pentafluoropyren-1-yl)-(2,3,6-trifluorophenoxy)borane is sourced from PubChem (CID 141042502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).