[7-(9,9-diphenylfluoren-2-yl)phenanthren-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-2-yl]pyridine

C70H49BF9NO5S — CID 159906419

About [7-(9,9-diphenylfluoren-2-yl)phenanthren-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-2-yl]pyridine

[7-(9,9-diphenylfluoren-2-yl)phenanthren-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-2-yl]pyridine (PubChem CID 159906419) has the molecular formula C70H49BF9NO5S and a molecular weight of 1198.02 g/mol. Its IUPAC name is [7-(9,9-diphenylfluoren-2-yl)phenanthren-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-2-yl]pyridine.

Molecular Properties

• Compound Name: [7-(9,9-diphenylfluoren-2-yl)phenanthren-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-2-yl]pyridine
• PubChem CID: 159906419
• Molecular Formula: C70H49BF9NO5S
• Molecular Weight: 1198.02 g/mol
• Exact Mass: 1197.33
• IUPAC Name: [7-(9,9-diphenylfluoren-2-yl)phenanthren-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-2-yl]pyridine
• SMILES: CC1(C)OB(c2ccc(-c3cc(-c4ccccn4)cc4ccccc34)cc2)OC1(C)C.O=S(=O)(Oc1ccc2c(ccc3cc(-c4ccc5c(c4)C(c4ccccc4)(c4ccccc4)C4=C5C=C=C=C4)ccc32)c1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C43H23F9O3S.C27H26BNO2/c44-40(45,42(48,49)50)41(46,47)43(51,52)56(53,54)55-32-19-22-34-29(24-32)16-15-28-23-26(17-20-33(28)34)27-18-21-36-35-13-7-8-14-37(35)39(38(36)25-27,30-9-3-1-4-10-30)31-11-5-2-6-12-31;1-26(2)27(3,4)31-28(30-26)22-14-12-19(13-15-22)24-18-21(25-11-7-8-16-29-25)17-20-9-5-6-10-23(20)24/h1-6,9-25H;5-18H,1-4H3
• InChIKey: NWQBWEMNGAQOGA-UHFFFAOYSA-N
• XLogP: 17.64
• TPSA: 74.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1198.02
LogP ≤ 5	17.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [7-(9,9-diphenylfluoren-2-yl)phenanthren-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-2-yl]pyridine?

The IUPAC name of [7-(9,9-diphenylfluoren-2-yl)phenanthren-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-2-yl]pyridine (CID 159906419) is [7-(9,9-diphenylfluoren-2-yl)phenanthren-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-2-yl]pyridine.

What is the SMILES notation for [7-(9,9-diphenylfluoren-2-yl)phenanthren-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-2-yl]pyridine?

The canonical SMILES for [7-(9,9-diphenylfluoren-2-yl)phenanthren-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-2-yl]pyridine is CC1(C)OB(c2ccc(-c3cc(-c4ccccn4)cc4ccccc34)cc2)OC1(C)C.O=S(=O)(Oc1ccc2c(ccc3cc(-c4ccc5c(c4)C(c4ccccc4)(c4ccccc4)C4=C5C=C=C=C4)ccc32)c1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of [7-(9,9-diphenylfluoren-2-yl)phenanthren-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-2-yl]pyridine?

The InChIKey is NWQBWEMNGAQOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H23F9O3S.C27H26BNO2/c44-40(45,42(48,49)50)41(46,47)43(51,52)56(53,54)55-32-19-22-34-29(24-32)16-15-28-23-26(17-20-33(28)34)27-18-21-36-35-13-7-8-14-37(35)39(38(36)25-27,30-9-3-1-4-10-30)31-11-5-2-6-12-31;1-26(2)27(3,4)31-28(30-26)22-14-12-19(13-15-22)24-18-21(25-11-7-8-16-29-25)17-20-9-5-6-10-23(20)24/h1-6,9-25H;5-18H,1-4H3.

What are the key properties of [7-(9,9-diphenylfluoren-2-yl)phenanthren-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-2-yl]pyridine?

[7-(9,9-diphenylfluoren-2-yl)phenanthren-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-2-yl]pyridine has a molecular weight of 1198.02 g/mol, XLogP of 17.64, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [7-(9,9-diphenylfluoren-2-yl)phenanthren-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-2-yl]pyridine is sourced from PubChem (CID 159906419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).