methane;[4-(10-phenylanthracen-9-yl)naphthalen-1-yl] trifluoromethanesulfonate;phenylboronic acid;9-phenyl-10-(4-phenylnaphthalen-1-yl)anthracene;trifluoro(phosphorosomethylsulfonyl)methane

C76H56BF6O8PS2 — CID 159770874

IUPACmethane;[4-(10-phenylanthracen-9-yl)naphthalen-1-yl] trifluoromethanesulfonate;phenylboronic acid;9-phenyl-10-(4-phenylnaphthalen-1-yl)anthracene;trifluoro(phosphorosomethylsulfonyl)methane
SMILESC.O=PCS(=O)(=O)C(F)(F)F.O=S(=O)(Oc1ccc(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)c2ccccc12)C(F)(F)F.OB(O)c1ccccc1.c1ccc(-c2ccc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)c3ccccc23)cc1
InChIInChI=1S/C36H24.C31H19F3O3S.C6H7BO2.C2H2F3O3PS.CH4/c1-3-13-25(14-4-1)27-23-24-34(29-18-8-7-17-28(27)29)36-32-21-11-9-19-30(32)35(26-15-5-2-6-16-26)31-20-10-12-22-33(31)36;32-31(33,34)38(35,36)37-28-19-18-27(21-12-4-5-13-22(21)28)30-25-16-8-6-14-23(25)29(20-10-2-1-3-11-20)24-15-7-9-17-26(24)30;8-7(9)6-4-2-1-3-5-6;3-2(4,5)10(7,8)1-9-6;/h1-24H;1-19H;1-5,8-9H;1H2;1H4
InChIKeyNGCCTEVVAAQWQS-UHFFFAOYSA-N
MW1317.18 g/mol
LogP20.03
Rot. Bonds10

About methane;[4-(10-phenylanthracen-9-yl)naphthalen-1-yl] trifluoromethanesulfonate;phenylboronic acid;9-phenyl-10-(4-phenylnaphthalen-1-yl)anthracene;trifluoro(phosphorosomethylsulfonyl)methane

methane;[4-(10-phenylanthracen-9-yl)naphthalen-1-yl] trifluoromethanesulfonate;phenylboronic acid;9-phenyl-10-(4-phenylnaphthalen-1-yl)anthracene;trifluoro(phosphorosomethylsulfonyl)methane (PubChem CID 159770874) has the molecular formula C76H56BF6O8PS2 and a molecular weight of 1317.18 g/mol. Its IUPAC name is methane;[4-(10-phenylanthracen-9-yl)naphthalen-1-yl] trifluoromethanesulfonate;phenylboronic acid;9-phenyl-10-(4-phenylnaphthalen-1-yl)anthracene;trifluoro(phosphorosomethylsulfonyl)methane.

Molecular Properties

Compound Namemethane;[4-(10-phenylanthracen-9-yl)naphthalen-1-yl] trifluoromethanesulfonate;phenylboronic acid;9-phenyl-10-(4-phenylnaphthalen-1-yl)anthracene;trifluoro(phosphorosomethylsulfonyl)methane
PubChem CID159770874
Molecular FormulaC76H56BF6O8PS2
Molecular Weight1317.18 g/mol
Exact Mass1316.32
IUPAC Namemethane;[4-(10-phenylanthracen-9-yl)naphthalen-1-yl] trifluoromethanesulfonate;phenylboronic acid;9-phenyl-10-(4-phenylnaphthalen-1-yl)anthracene;trifluoro(phosphorosomethylsulfonyl)methane
SMILESC.O=PCS(=O)(=O)C(F)(F)F.O=S(=O)(Oc1ccc(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)c2ccccc12)C(F)(F)F.OB(O)c1ccccc1.c1ccc(-c2ccc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)c3ccccc23)cc1
InChIInChI=1S/C36H24.C31H19F3O3S.C6H7BO2.C2H2F3O3PS.CH4/c1-3-13-25(14-4-1)27-23-24-34(29-18-8-7-17-28(27)29)36-32-21-11-9-19-30(32)35(26-15-5-2-6-16-26)31-20-10-12-22-33(31)36;32-31(33,34)38(35,36)37-28-19-18-27(21-12-4-5-13-22(21)28)30-25-16-8-6-14-23(25)29(20-10-2-1-3-11-20)24-15-7-9-17-26(24)30;8-7(9)6-4-2-1-3-5-6;3-2(4,5)10(7,8)1-9-6;/h1-24H;1-19H;1-5,8-9H;1H2;1H4
InChIKeyNGCCTEVVAAQWQS-UHFFFAOYSA-N
XLogP20.03
TPSA135.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001317.18
LogP ≤ 520.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze methane;[4-(10-phenylanthracen-9-yl)naphthalen-1-yl] trifluoromethanesulfonate;phenylboronic acid;9-phenyl-10-(4-phenylnaphthalen-1-yl)anthracene;trifluoro(phosphorosomethylsulfonyl)methane with MolForge

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Related Compounds

(10-phenylanthracen-9-yl)boronic acid;[5-(10-phenylanthracen-9-yl)naphthalen-1-yl] trifluoromethanesulfonate;[5-(trifluoromethylsulfonyloxy)naphthalen-1-yl] trifluoromethanesulfonate
CID 157486361
(1-pyren-1-ylnaphthalen-2-yl) trifluoromethanesulfonate
CID 132538037
2-dibenzofuran-1-yl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(10-phenylanthracen-9-yl)boronic acid;1-[5-(10-phenylanthracen-9-yl)naphthalen-1-yl]dibenzofuran;[5-(10-phenylanthracen-9-yl)naphthalen-1-yl] trifluoromethanesulfonate;[5-(trifluoromethylsulfonyloxy)naphthalen-1-yl] trifluoromethanesulfonate
CID 160777718
(1-phenanthren-9-ylnaphthalen-2-yl) trifluoromethanesulfonate
CID 132538036
9-(4-phenylnaphthalen-1-yl)-10-(4-phenylphenyl)anthracene
CID 123739520
[4-(trifluoromethylsulfonyloxy)phenyl]boronic acid
CID 101156352
4-phenyl-3-(trifluoromethylsulfonyloxy)benzoic acid
CID 91609871
[1-(9,9'-spirobi[fluorene]-2-yl)naphthalen-2-yl] trifluoromethanesulfonate
CID 166048437
(4-tert-butyl-2-phenylphenyl) trifluoromethanesulfonate
CID 172878022
(4-tert-butyl-2,3-diphenylphenyl) trifluoromethanesulfonate
CID 23431550
9-(4-methylphenyl)-10-(4-phenylnaphthalen-1-yl)anthracene
CID 123303809
(3-methoxy-2-phenylphenyl) trifluoromethanesulfonate
CID 145126504

Frequently Asked Questions

What is the IUPAC name of methane;[4-(10-phenylanthracen-9-yl)naphthalen-1-yl] trifluoromethanesulfonate;phenylboronic acid;9-phenyl-10-(4-phenylnaphthalen-1-yl)anthracene;trifluoro(phosphorosomethylsulfonyl)methane?
The IUPAC name of methane;[4-(10-phenylanthracen-9-yl)naphthalen-1-yl] trifluoromethanesulfonate;phenylboronic acid;9-phenyl-10-(4-phenylnaphthalen-1-yl)anthracene;trifluoro(phosphorosomethylsulfonyl)methane (CID 159770874) is methane;[4-(10-phenylanthracen-9-yl)naphthalen-1-yl] trifluoromethanesulfonate;phenylboronic acid;9-phenyl-10-(4-phenylnaphthalen-1-yl)anthracene;trifluoro(phosphorosomethylsulfonyl)methane.
What is the SMILES notation for methane;[4-(10-phenylanthracen-9-yl)naphthalen-1-yl] trifluoromethanesulfonate;phenylboronic acid;9-phenyl-10-(4-phenylnaphthalen-1-yl)anthracene;trifluoro(phosphorosomethylsulfonyl)methane?
The canonical SMILES for methane;[4-(10-phenylanthracen-9-yl)naphthalen-1-yl] trifluoromethanesulfonate;phenylboronic acid;9-phenyl-10-(4-phenylnaphthalen-1-yl)anthracene;trifluoro(phosphorosomethylsulfonyl)methane is C.O=PCS(=O)(=O)C(F)(F)F.O=S(=O)(Oc1ccc(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)c2ccccc12)C(F)(F)F.OB(O)c1ccccc1.c1ccc(-c2ccc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)c3ccccc23)cc1.
What is the InChIKey of methane;[4-(10-phenylanthracen-9-yl)naphthalen-1-yl] trifluoromethanesulfonate;phenylboronic acid;9-phenyl-10-(4-phenylnaphthalen-1-yl)anthracene;trifluoro(phosphorosomethylsulfonyl)methane?
The InChIKey is NGCCTEVVAAQWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24.C31H19F3O3S.C6H7BO2.C2H2F3O3PS.CH4/c1-3-13-25(14-4-1)27-23-24-34(29-18-8-7-17-28(27)29)36-32-21-11-9-19-30(32)35(26-15-5-2-6-16-26)31-20-10-12-22-33(31)36;32-31(33,34)38(35,36)37-28-19-18-27(21-12-4-5-13-22(21)28)30-25-16-8-6-14-23(25)29(20-10-2-1-3-11-20)24-15-7-9-17-26(24)30;8-7(9)6-4-2-1-3-5-6;3-2(4,5)10(7,8)1-9-6;/h1-24H;1-19H;1-5,8-9H;1H2;1H4.
What are the key properties of methane;[4-(10-phenylanthracen-9-yl)naphthalen-1-yl] trifluoromethanesulfonate;phenylboronic acid;9-phenyl-10-(4-phenylnaphthalen-1-yl)anthracene;trifluoro(phosphorosomethylsulfonyl)methane?
methane;[4-(10-phenylanthracen-9-yl)naphthalen-1-yl] trifluoromethanesulfonate;phenylboronic acid;9-phenyl-10-(4-phenylnaphthalen-1-yl)anthracene;trifluoro(phosphorosomethylsulfonyl)methane has a molecular weight of 1317.18 g/mol, XLogP of 20.03, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methane;[4-(10-phenylanthracen-9-yl)naphthalen-1-yl] trifluoromethanesulfonate;phenylboronic acid;9-phenyl-10-(4-phenylnaphthalen-1-yl)anthracene;trifluoro(phosphorosomethylsulfonyl)methane is sourced from PubChem (CID 159770874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).