dicyclohexyl-[2-(2,6-dimethoxyphenyl)phenyl]phosphane;2-methylpropylboronic acid;2-[3-[3-(2-methylpropyl)phenyl]phenyl]pyridine;[3-(3-pyridin-2-ylphenyl)phenyl] trifluoromethanesulfonate

C69H79BF3N2O7PS — CID 159295642

IUPACdicyclohexyl-[2-(2,6-dimethoxyphenyl)phenyl]phosphane;2-methylpropylboronic acid;2-[3-[3-(2-methylpropyl)phenyl]phenyl]pyridine;[3-(3-pyridin-2-ylphenyl)phenyl] trifluoromethanesulfonate
SMILESCC(C)CB(O)O.CC(C)Cc1cccc(-c2cccc(-c3ccccn3)c2)c1.COc1cccc(OC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1.O=S(=O)(Oc1cccc(-c2cccc(-c3ccccn3)c2)c1)C(F)(F)F
InChIInChI=1S/C26H35O2P.C21H21N.C18H12F3NO3S.C4H11BO2/c1-27-23-17-11-18-24(28-2)26(23)22-16-9-10-19-25(22)29(20-12-5-3-6-13-20)21-14-7-4-8-15-21;1-16(2)13-17-7-5-8-18(14-17)19-9-6-10-20(15-19)21-11-3-4-12-22-21;19-18(20,21)26(23,24)25-16-8-4-6-14(12-16)13-5-3-7-15(11-13)17-9-1-2-10-22-17;1-4(2)3-5(6)7/h9-11,16-21H,3-8,12-15H2,1-2H3;3-12,14-16H,13H2,1-2H3;1-12H;4,6-7H,3H2,1-2H3
InChIKeyLARJOBUGVDNGEB-UHFFFAOYSA-N
MW1179.24 g/mol
LogP17.52
Rot. Bonds16

About dicyclohexyl-[2-(2,6-dimethoxyphenyl)phenyl]phosphane;2-methylpropylboronic acid;2-[3-[3-(2-methylpropyl)phenyl]phenyl]pyridine;[3-(3-pyridin-2-ylphenyl)phenyl] trifluoromethanesulfonate

dicyclohexyl-[2-(2,6-dimethoxyphenyl)phenyl]phosphane;2-methylpropylboronic acid;2-[3-[3-(2-methylpropyl)phenyl]phenyl]pyridine;[3-(3-pyridin-2-ylphenyl)phenyl] trifluoromethanesulfonate (PubChem CID 159295642) has the molecular formula C69H79BF3N2O7PS and a molecular weight of 1179.24 g/mol. Its IUPAC name is dicyclohexyl-[2-(2,6-dimethoxyphenyl)phenyl]phosphane;2-methylpropylboronic acid;2-[3-[3-(2-methylpropyl)phenyl]phenyl]pyridine;[3-(3-pyridin-2-ylphenyl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Namedicyclohexyl-[2-(2,6-dimethoxyphenyl)phenyl]phosphane;2-methylpropylboronic acid;2-[3-[3-(2-methylpropyl)phenyl]phenyl]pyridine;[3-(3-pyridin-2-ylphenyl)phenyl] trifluoromethanesulfonate
PubChem CID159295642
Molecular FormulaC69H79BF3N2O7PS
Molecular Weight1179.24 g/mol
Exact Mass1178.54
IUPAC Namedicyclohexyl-[2-(2,6-dimethoxyphenyl)phenyl]phosphane;2-methylpropylboronic acid;2-[3-[3-(2-methylpropyl)phenyl]phenyl]pyridine;[3-(3-pyridin-2-ylphenyl)phenyl] trifluoromethanesulfonate
SMILESCC(C)CB(O)O.CC(C)Cc1cccc(-c2cccc(-c3ccccn3)c2)c1.COc1cccc(OC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1.O=S(=O)(Oc1cccc(-c2cccc(-c3ccccn3)c2)c1)C(F)(F)F
InChIInChI=1S/C26H35O2P.C21H21N.C18H12F3NO3S.C4H11BO2/c1-27-23-17-11-18-24(28-2)26(23)22-16-9-10-19-25(22)29(20-12-5-3-6-13-20)21-14-7-4-8-15-21;1-16(2)13-17-7-5-8-18(14-17)19-9-6-10-20(15-19)21-11-3-4-12-22-21;19-18(20,21)26(23,24)25-16-8-4-6-14(12-16)13-5-3-7-15(11-13)17-9-1-2-10-22-17;1-4(2)3-5(6)7/h9-11,16-21H,3-8,12-15H2,1-2H3;3-12,14-16H,13H2,1-2H3;1-12H;4,6-7H,3H2,1-2H3
InChIKeyLARJOBUGVDNGEB-UHFFFAOYSA-N
XLogP17.52
TPSA128.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001179.24
LogP ≤ 517.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dicyclohexyl-[2-(2,6-dimethoxyphenyl)phenyl]phosphane;2-methylpropylboronic acid;2-[3-[3-(2-methylpropyl)phenyl]phenyl]pyridine;[3-(3-pyridin-2-ylphenyl)phenyl] trifluoromethanesulfonate?
The IUPAC name of dicyclohexyl-[2-(2,6-dimethoxyphenyl)phenyl]phosphane;2-methylpropylboronic acid;2-[3-[3-(2-methylpropyl)phenyl]phenyl]pyridine;[3-(3-pyridin-2-ylphenyl)phenyl] trifluoromethanesulfonate (CID 159295642) is dicyclohexyl-[2-(2,6-dimethoxyphenyl)phenyl]phosphane;2-methylpropylboronic acid;2-[3-[3-(2-methylpropyl)phenyl]phenyl]pyridine;[3-(3-pyridin-2-ylphenyl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for dicyclohexyl-[2-(2,6-dimethoxyphenyl)phenyl]phosphane;2-methylpropylboronic acid;2-[3-[3-(2-methylpropyl)phenyl]phenyl]pyridine;[3-(3-pyridin-2-ylphenyl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for dicyclohexyl-[2-(2,6-dimethoxyphenyl)phenyl]phosphane;2-methylpropylboronic acid;2-[3-[3-(2-methylpropyl)phenyl]phenyl]pyridine;[3-(3-pyridin-2-ylphenyl)phenyl] trifluoromethanesulfonate is CC(C)CB(O)O.CC(C)Cc1cccc(-c2cccc(-c3ccccn3)c2)c1.COc1cccc(OC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1.O=S(=O)(Oc1cccc(-c2cccc(-c3ccccn3)c2)c1)C(F)(F)F.
What is the InChIKey of dicyclohexyl-[2-(2,6-dimethoxyphenyl)phenyl]phosphane;2-methylpropylboronic acid;2-[3-[3-(2-methylpropyl)phenyl]phenyl]pyridine;[3-(3-pyridin-2-ylphenyl)phenyl] trifluoromethanesulfonate?
The InChIKey is LARJOBUGVDNGEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35O2P.C21H21N.C18H12F3NO3S.C4H11BO2/c1-27-23-17-11-18-24(28-2)26(23)22-16-9-10-19-25(22)29(20-12-5-3-6-13-20)21-14-7-4-8-15-21;1-16(2)13-17-7-5-8-18(14-17)19-9-6-10-20(15-19)21-11-3-4-12-22-21;19-18(20,21)26(23,24)25-16-8-4-6-14(12-16)13-5-3-7-15(11-13)17-9-1-2-10-22-17;1-4(2)3-5(6)7/h9-11,16-21H,3-8,12-15H2,1-2H3;3-12,14-16H,13H2,1-2H3;1-12H;4,6-7H,3H2,1-2H3.
What are the key properties of dicyclohexyl-[2-(2,6-dimethoxyphenyl)phenyl]phosphane;2-methylpropylboronic acid;2-[3-[3-(2-methylpropyl)phenyl]phenyl]pyridine;[3-(3-pyridin-2-ylphenyl)phenyl] trifluoromethanesulfonate?
dicyclohexyl-[2-(2,6-dimethoxyphenyl)phenyl]phosphane;2-methylpropylboronic acid;2-[3-[3-(2-methylpropyl)phenyl]phenyl]pyridine;[3-(3-pyridin-2-ylphenyl)phenyl] trifluoromethanesulfonate has a molecular weight of 1179.24 g/mol, XLogP of 17.52, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dicyclohexyl-[2-(2,6-dimethoxyphenyl)phenyl]phosphane;2-methylpropylboronic acid;2-[3-[3-(2-methylpropyl)phenyl]phenyl]pyridine;[3-(3-pyridin-2-ylphenyl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 159295642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).