2-chloro-4-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)pyrimidine;4,6-dichloro-2-phenylpyrimidine;palladium;4,4,5,5-tetramethyl-2-(9,9'-spirobi[fluorene]-3-yl)-1,3,2-dioxaborolane;tetrakis(triphenylphosphane)

C148H114BCl3N4O2P4Pd — CID 157395699

IUPAC2-chloro-4-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)pyrimidine;4,6-dichloro-2-phenylpyrimidine;palladium;4,4,5,5-tetramethyl-2-(9,9'-spirobi[fluorene]-3-yl)-1,3,2-dioxaborolane;tetrakis(triphenylphosphane)
SMILESCC1(C)OB(c2ccc3c(c2)-c2ccccc2C32c3ccccc3-c3ccccc32)OC1(C)C.Clc1cc(Cl)nc(-c2ccccc2)n1.Clc1nc(-c2ccccc2)cc(-c2ccc3c(c2)-c2ccccc2C32c3ccccc3-c3ccccc32)n1.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C35H21ClN2.C31H27BO2.4C18H15P.C10H6Cl2N2.Pd/c36-34-37-32(22-10-2-1-3-11-22)21-33(38-34)23-18-19-31-27(20-23)26-14-6-9-17-30(26)35(31)28-15-7-4-12-24(28)25-13-5-8-16-29(25)35;1-29(2)30(3,4)34-32(33-29)20-17-18-28-24(19-20)23-13-7-10-16-27(23)31(28)25-14-8-5-11-21(25)22-12-6-9-15-26(22)31;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;11-8-6-9(12)14-10(13-8)7-4-2-1-3-5-7;/h1-21H;5-19H,1-4H3;4*1-15H;1-6H;
InChIKeyBMNWUIVZOIPZAU-UHFFFAOYSA-N
MW2328.05 g/mol
LogP32.36
Rot. Bonds16

About 2-chloro-4-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)pyrimidine;4,6-dichloro-2-phenylpyrimidine;palladium;4,4,5,5-tetramethyl-2-(9,9'-spirobi[fluorene]-3-yl)-1,3,2-dioxaborolane;tetrakis(triphenylphosphane)

2-chloro-4-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)pyrimidine;4,6-dichloro-2-phenylpyrimidine;palladium;4,4,5,5-tetramethyl-2-(9,9'-spirobi[fluorene]-3-yl)-1,3,2-dioxaborolane;tetrakis(triphenylphosphane) (PubChem CID 157395699) has the molecular formula C148H114BCl3N4O2P4Pd and a molecular weight of 2328.05 g/mol. Its IUPAC name is 2-chloro-4-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)pyrimidine;4,6-dichloro-2-phenylpyrimidine;palladium;4,4,5,5-tetramethyl-2-(9,9'-spirobi[fluorene]-3-yl)-1,3,2-dioxaborolane;tetrakis(triphenylphosphane).

Molecular Properties

Compound Name2-chloro-4-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)pyrimidine;4,6-dichloro-2-phenylpyrimidine;palladium;4,4,5,5-tetramethyl-2-(9,9'-spirobi[fluorene]-3-yl)-1,3,2-dioxaborolane;tetrakis(triphenylphosphane)
PubChem CID157395699
Molecular FormulaC148H114BCl3N4O2P4Pd
Molecular Weight2328.05 g/mol
Exact Mass2324.61
IUPAC Name2-chloro-4-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)pyrimidine;4,6-dichloro-2-phenylpyrimidine;palladium;4,4,5,5-tetramethyl-2-(9,9'-spirobi[fluorene]-3-yl)-1,3,2-dioxaborolane;tetrakis(triphenylphosphane)
SMILESCC1(C)OB(c2ccc3c(c2)-c2ccccc2C32c3ccccc3-c3ccccc32)OC1(C)C.Clc1cc(Cl)nc(-c2ccccc2)n1.Clc1nc(-c2ccccc2)cc(-c2ccc3c(c2)-c2ccccc2C32c3ccccc3-c3ccccc32)n1.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C35H21ClN2.C31H27BO2.4C18H15P.C10H6Cl2N2.Pd/c36-34-37-32(22-10-2-1-3-11-22)21-33(38-34)23-18-19-31-27(20-23)26-14-6-9-17-30(26)35(31)28-15-7-4-12-24(28)25-13-5-8-16-29(25)35;1-29(2)30(3,4)34-32(33-29)20-17-18-28-24(19-20)23-13-7-10-16-27(23)31(28)25-14-8-5-11-21(25)22-12-6-9-15-26(22)31;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;11-8-6-9(12)14-10(13-8)7-4-2-1-3-5-7;/h1-21H;5-19H,1-4H3;4*1-15H;1-6H;
InChIKeyBMNWUIVZOIPZAU-UHFFFAOYSA-N
XLogP32.36
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms163
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002328.05
LogP ≤ 532.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-chloro-4-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)pyrimidine;4,6-dichloro-2-phenylpyrimidine;palladium;4,4,5,5-tetramethyl-2-(9,9'-spirobi[fluorene]-3-yl)-1,3,2-dioxaborolane;tetrakis(triphenylphosphane) with MolForge

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Related Compounds

2-(7-Chloronaphthalen-2-yl)-9,9-difluorofluorene;4-[7-(9,9-difluorofluoren-2-yl)naphthalen-2-yl]-2,6-diphenylpyrimidine;2,4-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
CID 157108146
2-(4-Chloronaphthalen-1-yl)-9,9-difluorofluorene;4-[4-(9,9-difluorofluoren-2-yl)naphthalen-1-yl]-2,6-diphenylpyrimidine;2,4-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
CID 158442215
4-Phenyl-2-[4-[4-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidin-2-yl]phenyl]phenyl]-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidine
CID 88557841
2-Phenyl-4-[4-[4-[2-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidin-4-yl]phenyl]phenyl]-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidine
CID 88557917
2-Phenyl-4-[4-[4-[2-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidin-4-yl]phenyl]phenyl]-6-spiro[3,4-dihydrofluorene-9,9'-fluorene]-2'-ylpyrimidine
CID 88562659
2-[7-(9,9-Dimethylfluoren-4-yl)-9,9-dimethylfluoren-4-yl]-4-[4-[7-[5-(4,6-diphenylpyrimidin-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-3-yl]phenyl]-6-phenylpyrimidine
CID 129303576
4-(9,9-Dimethylfluoren-2-yl)-6-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
CID 139271592
4-[3-(9,9-Dimethylfluoren-2-yl)phenyl]-6-phenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
CID 140793169
4-(9,9-Dimethylfluoren-2-yl)-2-phenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
CID 142509697
CID 146251624
CID 146251624
2-[4-(9,9-Dimethyl-1,2,3,4,4a,9a-hexahydrofluoren-2-yl)phenyl]-4-[4-[9,9-dimethyl-7-[7'-[2-(1-methyl-1,2-dihydronaphthalen-2-yl)-6-(4-phenylphenyl)pyrimidin-4-yl]-9,9'-spirobi[fluorene]-2'-yl]fluoren-2-yl]phenyl]-6-phenyl-1,3,5-triazine
CID 146481932
2-[3-[1-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-fluoren-3-yl]phenyl]-4,6-diphenylpyrimidine
CID 147802789

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)pyrimidine;4,6-dichloro-2-phenylpyrimidine;palladium;4,4,5,5-tetramethyl-2-(9,9'-spirobi[fluorene]-3-yl)-1,3,2-dioxaborolane;tetrakis(triphenylphosphane)?
The IUPAC name of 2-chloro-4-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)pyrimidine;4,6-dichloro-2-phenylpyrimidine;palladium;4,4,5,5-tetramethyl-2-(9,9'-spirobi[fluorene]-3-yl)-1,3,2-dioxaborolane;tetrakis(triphenylphosphane) (CID 157395699) is 2-chloro-4-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)pyrimidine;4,6-dichloro-2-phenylpyrimidine;palladium;4,4,5,5-tetramethyl-2-(9,9'-spirobi[fluorene]-3-yl)-1,3,2-dioxaborolane;tetrakis(triphenylphosphane).
What is the SMILES notation for 2-chloro-4-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)pyrimidine;4,6-dichloro-2-phenylpyrimidine;palladium;4,4,5,5-tetramethyl-2-(9,9'-spirobi[fluorene]-3-yl)-1,3,2-dioxaborolane;tetrakis(triphenylphosphane)?
The canonical SMILES for 2-chloro-4-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)pyrimidine;4,6-dichloro-2-phenylpyrimidine;palladium;4,4,5,5-tetramethyl-2-(9,9'-spirobi[fluorene]-3-yl)-1,3,2-dioxaborolane;tetrakis(triphenylphosphane) is CC1(C)OB(c2ccc3c(c2)-c2ccccc2C32c3ccccc3-c3ccccc32)OC1(C)C.Clc1cc(Cl)nc(-c2ccccc2)n1.Clc1nc(-c2ccccc2)cc(-c2ccc3c(c2)-c2ccccc2C32c3ccccc3-c3ccccc32)n1.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-chloro-4-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)pyrimidine;4,6-dichloro-2-phenylpyrimidine;palladium;4,4,5,5-tetramethyl-2-(9,9'-spirobi[fluorene]-3-yl)-1,3,2-dioxaborolane;tetrakis(triphenylphosphane)?
The InChIKey is BMNWUIVZOIPZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H21ClN2.C31H27BO2.4C18H15P.C10H6Cl2N2.Pd/c36-34-37-32(22-10-2-1-3-11-22)21-33(38-34)23-18-19-31-27(20-23)26-14-6-9-17-30(26)35(31)28-15-7-4-12-24(28)25-13-5-8-16-29(25)35;1-29(2)30(3,4)34-32(33-29)20-17-18-28-24(19-20)23-13-7-10-16-27(23)31(28)25-14-8-5-11-21(25)22-12-6-9-15-26(22)31;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;11-8-6-9(12)14-10(13-8)7-4-2-1-3-5-7;/h1-21H;5-19H,1-4H3;4*1-15H;1-6H;.
What are the key properties of 2-chloro-4-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)pyrimidine;4,6-dichloro-2-phenylpyrimidine;palladium;4,4,5,5-tetramethyl-2-(9,9'-spirobi[fluorene]-3-yl)-1,3,2-dioxaborolane;tetrakis(triphenylphosphane)?
2-chloro-4-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)pyrimidine;4,6-dichloro-2-phenylpyrimidine;palladium;4,4,5,5-tetramethyl-2-(9,9'-spirobi[fluorene]-3-yl)-1,3,2-dioxaborolane;tetrakis(triphenylphosphane) has a molecular weight of 2328.05 g/mol, XLogP of 32.36, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)pyrimidine;4,6-dichloro-2-phenylpyrimidine;palladium;4,4,5,5-tetramethyl-2-(9,9'-spirobi[fluorene]-3-yl)-1,3,2-dioxaborolane;tetrakis(triphenylphosphane) is sourced from PubChem (CID 157395699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).