(2,3,4,5,6,7,8,9,10-nonafluoroanthracen-1-yl) (2,3,4,5,6,7,8,9,9-nonafluorofluoren-1-yl) (4,5,6-trifluoronaphthalen-1-yl) borate

C37H4BF21O3 — CID 172700054

About (2,3,4,5,6,7,8,9,10-nonafluoroanthracen-1-yl) (2,3,4,5,6,7,8,9,9-nonafluorofluoren-1-yl) (4,5,6-trifluoronaphthalen-1-yl) borate

(2,3,4,5,6,7,8,9,10-nonafluoroanthracen-1-yl) (2,3,4,5,6,7,8,9,9-nonafluorofluoren-1-yl) (4,5,6-trifluoronaphthalen-1-yl) borate (PubChem CID 172700054) has the molecular formula C37H4BF21O3 and a molecular weight of 906.21 g/mol. Its IUPAC name is (2,3,4,5,6,7,8,9,10-nonafluoroanthracen-1-yl) (2,3,4,5,6,7,8,9,9-nonafluorofluoren-1-yl) (4,5,6-trifluoronaphthalen-1-yl) borate.

Molecular Properties

• Compound Name: (2,3,4,5,6,7,8,9,10-nonafluoroanthracen-1-yl) (2,3,4,5,6,7,8,9,9-nonafluorofluoren-1-yl) (4,5,6-trifluoronaphthalen-1-yl) borate
• PubChem CID: 172700054
• Molecular Formula: C37H4BF21O3
• Molecular Weight: 906.21 g/mol
• Exact Mass: 905.99
• IUPAC Name: (2,3,4,5,6,7,8,9,10-nonafluoroanthracen-1-yl) (2,3,4,5,6,7,8,9,9-nonafluorofluoren-1-yl) (4,5,6-trifluoronaphthalen-1-yl) borate
• SMILES: Fc1ccc2c(OB(Oc3c(F)c(F)c(F)c4c3C(F)(F)c3c(F)c(F)c(F)c(F)c3-4)Oc3c(F)c(F)c(F)c4c(F)c5c(F)c(F)c(F)c(F)c5c(F)c34)ccc(F)c2c1F
• InChI: InChI=1S/C37H4BF21O3/c39-6-3-4-8(5-1-2-7(40)18(41)9(5)6)60-38(62-36-17-11(22(45)30(53)34(36)57)10-16(37(17,58)59)26(49)32(55)27(50)21(10)44)61-35-15-14(25(48)31(54)33(35)56)19(42)12-13(20(15)43)24(47)29(52)28(51)23(12)46/h1-4H
• InChIKey: CVLSCKBWIZOZAS-UHFFFAOYSA-N
• XLogP: 12.43
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	906.21
LogP ≤ 5	12.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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'}

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6,7,8,9,10-nonafluoroanthracen-1-yl) (2,3,4,5,6,7,8,9,9-nonafluorofluoren-1-yl) (4,5,6-trifluoronaphthalen-1-yl) borate?

The IUPAC name of (2,3,4,5,6,7,8,9,10-nonafluoroanthracen-1-yl) (2,3,4,5,6,7,8,9,9-nonafluorofluoren-1-yl) (4,5,6-trifluoronaphthalen-1-yl) borate (CID 172700054) is (2,3,4,5,6,7,8,9,10-nonafluoroanthracen-1-yl) (2,3,4,5,6,7,8,9,9-nonafluorofluoren-1-yl) (4,5,6-trifluoronaphthalen-1-yl) borate.

What is the SMILES notation for (2,3,4,5,6,7,8,9,10-nonafluoroanthracen-1-yl) (2,3,4,5,6,7,8,9,9-nonafluorofluoren-1-yl) (4,5,6-trifluoronaphthalen-1-yl) borate?

The canonical SMILES for (2,3,4,5,6,7,8,9,10-nonafluoroanthracen-1-yl) (2,3,4,5,6,7,8,9,9-nonafluorofluoren-1-yl) (4,5,6-trifluoronaphthalen-1-yl) borate is Fc1ccc2c(OB(Oc3c(F)c(F)c(F)c4c3C(F)(F)c3c(F)c(F)c(F)c(F)c3-4)Oc3c(F)c(F)c(F)c4c(F)c5c(F)c(F)c(F)c(F)c5c(F)c34)ccc(F)c2c1F.

What is the InChIKey of (2,3,4,5,6,7,8,9,10-nonafluoroanthracen-1-yl) (2,3,4,5,6,7,8,9,9-nonafluorofluoren-1-yl) (4,5,6-trifluoronaphthalen-1-yl) borate?

The InChIKey is CVLSCKBWIZOZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H4BF21O3/c39-6-3-4-8(5-1-2-7(40)18(41)9(5)6)60-38(62-36-17-11(22(45)30(53)34(36)57)10-16(37(17,58)59)26(49)32(55)27(50)21(10)44)61-35-15-14(25(48)31(54)33(35)56)19(42)12-13(20(15)43)24(47)29(52)28(51)23(12)46/h1-4H.

What are the key properties of (2,3,4,5,6,7,8,9,10-nonafluoroanthracen-1-yl) (2,3,4,5,6,7,8,9,9-nonafluorofluoren-1-yl) (4,5,6-trifluoronaphthalen-1-yl) borate?

(2,3,4,5,6,7,8,9,10-nonafluoroanthracen-1-yl) (2,3,4,5,6,7,8,9,9-nonafluorofluoren-1-yl) (4,5,6-trifluoronaphthalen-1-yl) borate has a molecular weight of 906.21 g/mol, XLogP of 12.43, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,4,5,6,7,8,9,10-nonafluoroanthracen-1-yl) (2,3,4,5,6,7,8,9,9-nonafluorofluoren-1-yl) (4,5,6-trifluoronaphthalen-1-yl) borate is sourced from PubChem (CID 172700054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).