[3-(1,10-phenanthrolin-2-yl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2-[3-[4-(9-phenylxanthen-9-yl)phenyl]phenyl]-1,10-phenanthroline;4,4,5,5-tetramethyl-2-[4-(9-phenylxanthen-9-yl)phenyl]-1,3,2-dioxaborolane

C96H68BF9N4O7S — CID 158671207

IUPAC[3-(1,10-phenanthrolin-2-yl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2-[3-[4-(9-phenylxanthen-9-yl)phenyl]phenyl]-1,10-phenanthroline;4,4,5,5-tetramethyl-2-[4-(9-phenylxanthen-9-yl)phenyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(C3(c4ccccc4)c4ccccc4Oc4ccccc43)cc2)OC1(C)C.O=S(=O)(Oc1cccc(-c2ccc3ccc4cccnc4c3n2)c1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.c1ccc(C2(c3ccc(-c4cccc(-c5ccc6ccc7cccnc7c6n5)c4)cc3)c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C43H28N2O.C31H29BO3.C22H11F9N2O3S/c1-2-13-34(14-3-1)43(36-15-4-6-17-39(36)46-40-18-7-5-16-37(40)43)35-24-21-29(22-25-35)32-10-8-11-33(28-32)38-26-23-31-20-19-30-12-9-27-44-41(30)42(31)45-38;1-29(2)30(3,4)35-32(34-29)24-20-18-23(19-21-24)31(22-12-6-5-7-13-22)25-14-8-10-16-27(25)33-28-17-11-9-15-26(28)31;23-19(24,21(27,28)29)20(25,26)22(30,31)37(34,35)36-15-5-1-3-14(11-15)16-9-8-13-7-6-12-4-2-10-32-17(12)18(13)33-16/h1-28H;5-21H,1-4H3;1-11H
InChIKeyIDYXHRXTIZQUAS-UHFFFAOYSA-N
MW1603.48 g/mol
LogP23.66
Rot. Bonds13

About [3-(1,10-phenanthrolin-2-yl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2-[3-[4-(9-phenylxanthen-9-yl)phenyl]phenyl]-1,10-phenanthroline;4,4,5,5-tetramethyl-2-[4-(9-phenylxanthen-9-yl)phenyl]-1,3,2-dioxaborolane

[3-(1,10-phenanthrolin-2-yl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2-[3-[4-(9-phenylxanthen-9-yl)phenyl]phenyl]-1,10-phenanthroline;4,4,5,5-tetramethyl-2-[4-(9-phenylxanthen-9-yl)phenyl]-1,3,2-dioxaborolane (PubChem CID 158671207) has the molecular formula C96H68BF9N4O7S and a molecular weight of 1603.48 g/mol. Its IUPAC name is [3-(1,10-phenanthrolin-2-yl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2-[3-[4-(9-phenylxanthen-9-yl)phenyl]phenyl]-1,10-phenanthroline;4,4,5,5-tetramethyl-2-[4-(9-phenylxanthen-9-yl)phenyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name[3-(1,10-phenanthrolin-2-yl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2-[3-[4-(9-phenylxanthen-9-yl)phenyl]phenyl]-1,10-phenanthroline;4,4,5,5-tetramethyl-2-[4-(9-phenylxanthen-9-yl)phenyl]-1,3,2-dioxaborolane
PubChem CID158671207
Molecular FormulaC96H68BF9N4O7S
Molecular Weight1603.48 g/mol
Exact Mass1602.48
IUPAC Name[3-(1,10-phenanthrolin-2-yl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2-[3-[4-(9-phenylxanthen-9-yl)phenyl]phenyl]-1,10-phenanthroline;4,4,5,5-tetramethyl-2-[4-(9-phenylxanthen-9-yl)phenyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(C3(c4ccccc4)c4ccccc4Oc4ccccc43)cc2)OC1(C)C.O=S(=O)(Oc1cccc(-c2ccc3ccc4cccnc4c3n2)c1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.c1ccc(C2(c3ccc(-c4cccc(-c5ccc6ccc7cccnc7c6n5)c4)cc3)c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C43H28N2O.C31H29BO3.C22H11F9N2O3S/c1-2-13-34(14-3-1)43(36-15-4-6-17-39(36)46-40-18-7-5-16-37(40)43)35-24-21-29(22-25-35)32-10-8-11-33(28-32)38-26-23-31-20-19-30-12-9-27-44-41(30)42(31)45-38;1-29(2)30(3,4)35-32(34-29)24-20-18-23(19-21-24)31(22-12-6-5-7-13-22)25-14-8-10-16-27(25)33-28-17-11-9-15-26(28)31;23-19(24,21(27,28)29)20(25,26)22(30,31)37(34,35)36-15-5-1-3-14(11-15)16-9-8-13-7-6-12-4-2-10-32-17(12)18(13)33-16/h1-28H;5-21H,1-4H3;1-11H
InChIKeyIDYXHRXTIZQUAS-UHFFFAOYSA-N
XLogP23.66
TPSA131.85 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001603.48
LogP ≤ 523.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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'}

Analyze [3-(1,10-phenanthrolin-2-yl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2-[3-[4-(9-phenylxanthen-9-yl)phenyl]phenyl]-1,10-phenanthroline;4,4,5,5-tetramethyl-2-[4-(9-phenylxanthen-9-yl)phenyl]-1,3,2-dioxaborolane with MolForge

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Related Compounds

Copper(1+);(5-diphenylphosphaniumyl-9,9-dimethylxanthen-4-yl)-diphenylphosphanium;pyrazino[2,3-f][1,10]phenanthroline;trifluoromethanesulfonate
CID 168354579
[7-(9,9-Diphenylfluoren-2-yl)phenanthren-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;4-[4-[7-(9,9-diphenylfluoren-2-yl)phenanthren-2-yl]phenyl]-2-pyridin-2-ylquinoline;2-pyridin-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline
CID 157169735
[6-(9,9-Diphenylfluoren-4-yl)naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;4-[4-[6-(9,9-diphenylfluoren-4-yl)naphthalen-2-yl]phenyl]-2-pyridin-2-ylquinoline;2-pyridin-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline
CID 157596488
[7-(9,9-Diphenylfluoren-2-yl)naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;4-[4-[7-(9,9-diphenylfluoren-2-yl)naphthalen-2-yl]phenyl]-2-pyridin-2-ylquinoline;2-pyridin-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline
CID 158588859
[2-(9,9-Diphenylfluoren-2-yl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;4-[4-[2-(9,9-diphenylfluoren-2-yl)phenyl]phenyl]-2-pyridin-2-ylquinoline;2-pyridin-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline
CID 158704663
Benzo[h]quinolin-10-yl trifluoromethanesulfonate;10-[6-(9,10-dinaphthalen-2-ylanthracen-2-yl)-2-pyridinyl]benzo[h]quinoline;2-(9,10-dinaphthalen-2-ylanthracen-2-yl)-6-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 160151521
[7-(9,9-Diphenylfluoren-2-yl)naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;7-[7-(9,9-diphenylfluoren-2-yl)naphthalen-2-yl]-4-phenyl-2-pyridin-2-ylquinoline;4-phenyl-2-pyridin-2-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 160617616
[4-(9,9-Diphenylfluoren-2-yl)naphthalen-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;4-[4-[4-(9,9-diphenylfluoren-2-yl)naphthalen-1-yl]phenyl]-2-pyridin-2-ylquinoline;2-pyridin-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline
CID 160621569
[4-(9,9-Diphenylfluoren-2-yl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;7-[4-(9,9-diphenylfluoren-2-yl)phenyl]-4-phenyl-2-pyridin-2-ylquinoline;4-phenyl-2-pyridin-2-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 161282989
Deuterium monohydride;molecular hydrogen;oxolane;4-[2-[1-(1,10-phenanthrolin-2-yl)naphthalen-2-yl]naphthalen-1-yl]benzonitrile;[1-(1,10-phenanthrolin-2-yl)naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]benzonitrile
CID 161856855
[3-(9,9-Diphenylfluoren-2-yl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;4-[4-[3-(9,9-diphenylfluoren-2-yl)phenyl]phenyl]-2-pyridin-2-ylquinoline;2-pyridin-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline
CID 162204482
2-[3-[2,7-Diethoxy-9-[3-(1,10-phenanthrolin-2-yl)phenyl]fluoren-9-yl]phenyl]-1,10-phenanthroline
CID 57574254

Frequently Asked Questions

What is the IUPAC name of [3-(1,10-phenanthrolin-2-yl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2-[3-[4-(9-phenylxanthen-9-yl)phenyl]phenyl]-1,10-phenanthroline;4,4,5,5-tetramethyl-2-[4-(9-phenylxanthen-9-yl)phenyl]-1,3,2-dioxaborolane?
The IUPAC name of [3-(1,10-phenanthrolin-2-yl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2-[3-[4-(9-phenylxanthen-9-yl)phenyl]phenyl]-1,10-phenanthroline;4,4,5,5-tetramethyl-2-[4-(9-phenylxanthen-9-yl)phenyl]-1,3,2-dioxaborolane (CID 158671207) is [3-(1,10-phenanthrolin-2-yl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2-[3-[4-(9-phenylxanthen-9-yl)phenyl]phenyl]-1,10-phenanthroline;4,4,5,5-tetramethyl-2-[4-(9-phenylxanthen-9-yl)phenyl]-1,3,2-dioxaborolane.
What is the SMILES notation for [3-(1,10-phenanthrolin-2-yl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2-[3-[4-(9-phenylxanthen-9-yl)phenyl]phenyl]-1,10-phenanthroline;4,4,5,5-tetramethyl-2-[4-(9-phenylxanthen-9-yl)phenyl]-1,3,2-dioxaborolane?
The canonical SMILES for [3-(1,10-phenanthrolin-2-yl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2-[3-[4-(9-phenylxanthen-9-yl)phenyl]phenyl]-1,10-phenanthroline;4,4,5,5-tetramethyl-2-[4-(9-phenylxanthen-9-yl)phenyl]-1,3,2-dioxaborolane is CC1(C)OB(c2ccc(C3(c4ccccc4)c4ccccc4Oc4ccccc43)cc2)OC1(C)C.O=S(=O)(Oc1cccc(-c2ccc3ccc4cccnc4c3n2)c1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.c1ccc(C2(c3ccc(-c4cccc(-c5ccc6ccc7cccnc7c6n5)c4)cc3)c3ccccc3Oc3ccccc32)cc1.
What is the InChIKey of [3-(1,10-phenanthrolin-2-yl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2-[3-[4-(9-phenylxanthen-9-yl)phenyl]phenyl]-1,10-phenanthroline;4,4,5,5-tetramethyl-2-[4-(9-phenylxanthen-9-yl)phenyl]-1,3,2-dioxaborolane?
The InChIKey is IDYXHRXTIZQUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H28N2O.C31H29BO3.C22H11F9N2O3S/c1-2-13-34(14-3-1)43(36-15-4-6-17-39(36)46-40-18-7-5-16-37(40)43)35-24-21-29(22-25-35)32-10-8-11-33(28-32)38-26-23-31-20-19-30-12-9-27-44-41(30)42(31)45-38;1-29(2)30(3,4)35-32(34-29)24-20-18-23(19-21-24)31(22-12-6-5-7-13-22)25-14-8-10-16-27(25)33-28-17-11-9-15-26(28)31;23-19(24,21(27,28)29)20(25,26)22(30,31)37(34,35)36-15-5-1-3-14(11-15)16-9-8-13-7-6-12-4-2-10-32-17(12)18(13)33-16/h1-28H;5-21H,1-4H3;1-11H.
What are the key properties of [3-(1,10-phenanthrolin-2-yl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2-[3-[4-(9-phenylxanthen-9-yl)phenyl]phenyl]-1,10-phenanthroline;4,4,5,5-tetramethyl-2-[4-(9-phenylxanthen-9-yl)phenyl]-1,3,2-dioxaborolane?
[3-(1,10-phenanthrolin-2-yl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2-[3-[4-(9-phenylxanthen-9-yl)phenyl]phenyl]-1,10-phenanthroline;4,4,5,5-tetramethyl-2-[4-(9-phenylxanthen-9-yl)phenyl]-1,3,2-dioxaborolane has a molecular weight of 1603.48 g/mol, XLogP of 23.66, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,10-phenanthrolin-2-yl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2-[3-[4-(9-phenylxanthen-9-yl)phenyl]phenyl]-1,10-phenanthroline;4,4,5,5-tetramethyl-2-[4-(9-phenylxanthen-9-yl)phenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 158671207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).