4,6-dichloro-2-(4-phenylphenyl)pyrimidine;4-[2-(4-phenylphenyl)-6-quinolin-4-ylpyrimidin-4-yl]quinoline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline

C65H50BCl2N7O2 — CID 157062380

IUPAC4,6-dichloro-2-(4-phenylphenyl)pyrimidine;4-[2-(4-phenylphenyl)-6-quinolin-4-ylpyrimidin-4-yl]quinoline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
SMILESCC1(C)OB(c2ccnc3ccccc23)OC1(C)C.Clc1cc(Cl)nc(-c2ccc(-c3ccccc3)cc2)n1.c1ccc(-c2ccc(-c3nc(-c4ccnc5ccccc45)cc(-c4ccnc5ccccc45)n3)cc2)cc1
InChIInChI=1S/C34H22N4.C16H10Cl2N2.C15H18BNO2/c1-2-8-23(9-3-1)24-14-16-25(17-15-24)34-37-32(28-18-20-35-30-12-6-4-10-26(28)30)22-33(38-34)29-19-21-36-31-13-7-5-11-27(29)31;17-14-10-15(18)20-16(19-14)13-8-6-12(7-9-13)11-4-2-1-3-5-11;1-14(2)15(3,4)19-16(18-14)12-9-10-17-13-8-6-5-7-11(12)13/h1-22H;1-10H;5-10H,1-4H3
InChIKeyABMAEFMGPSSDPB-UHFFFAOYSA-N
MW1042.88 g/mol
LogP15.89
Rot. Bonds7

About 4,6-dichloro-2-(4-phenylphenyl)pyrimidine;4-[2-(4-phenylphenyl)-6-quinolin-4-ylpyrimidin-4-yl]quinoline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline

4,6-dichloro-2-(4-phenylphenyl)pyrimidine;4-[2-(4-phenylphenyl)-6-quinolin-4-ylpyrimidin-4-yl]quinoline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline (PubChem CID 157062380) has the molecular formula C65H50BCl2N7O2 and a molecular weight of 1042.88 g/mol. Its IUPAC name is 4,6-dichloro-2-(4-phenylphenyl)pyrimidine;4-[2-(4-phenylphenyl)-6-quinolin-4-ylpyrimidin-4-yl]quinoline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline.

Molecular Properties

Compound Name4,6-dichloro-2-(4-phenylphenyl)pyrimidine;4-[2-(4-phenylphenyl)-6-quinolin-4-ylpyrimidin-4-yl]quinoline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
PubChem CID157062380
Molecular FormulaC65H50BCl2N7O2
Molecular Weight1042.88 g/mol
Exact Mass1041.35
IUPAC Name4,6-dichloro-2-(4-phenylphenyl)pyrimidine;4-[2-(4-phenylphenyl)-6-quinolin-4-ylpyrimidin-4-yl]quinoline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
SMILESCC1(C)OB(c2ccnc3ccccc23)OC1(C)C.Clc1cc(Cl)nc(-c2ccc(-c3ccccc3)cc2)n1.c1ccc(-c2ccc(-c3nc(-c4ccnc5ccccc45)cc(-c4ccnc5ccccc45)n3)cc2)cc1
InChIInChI=1S/C34H22N4.C16H10Cl2N2.C15H18BNO2/c1-2-8-23(9-3-1)24-14-16-25(17-15-24)34-37-32(28-18-20-35-30-12-6-4-10-26(28)30)22-33(38-34)29-19-21-36-31-13-7-5-11-27(29)31;17-14-10-15(18)20-16(19-14)13-8-6-12(7-9-13)11-4-2-1-3-5-11;1-14(2)15(3,4)19-16(18-14)12-9-10-17-13-8-6-5-7-11(12)13/h1-22H;1-10H;5-10H,1-4H3
InChIKeyABMAEFMGPSSDPB-UHFFFAOYSA-N
XLogP15.89
TPSA108.69 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001042.88
LogP ≤ 515.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4,6-dichloro-2-(4-phenylphenyl)pyrimidine;4-[2-(4-phenylphenyl)-6-quinolin-4-ylpyrimidin-4-yl]quinoline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline with MolForge

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Related Compounds

2-Tert-butyl-4-chloropyridine;2-tert-butyl-4-chloropyrimidine;2-tert-butyl-3-fluoropyridine;1-tert-butylisoquinoline;tris(2-tert-butyl-5-methylpyrimidine);2-tert-butyl-6-methyl-4-(trifluoromethyl)pyridine;2-tert-butylpyridine;2-tert-butylpyrimidine;2-tert-butylquinazoline;methane
CID 157914407
2-Tert-butyl-4-chloropyrimidine;4-tert-butyl-2-chloropyrimidine;4-tert-butyl-6-chloropyrimidine;2-tert-butyl-6-chloro-4-(trifluoromethyl)pyridine;2-tert-butyl-3-fluoropyridine;2-tert-butyl-5-fluoropyrimidine;1-tert-butyl-4-methylbenzene;2-tert-butyl-5-methylpyridine;bis(2-tert-butyl-5-methylpyrimidine);2-tert-butylpyridine;2-tert-butylpyridine-3-carbonitrile;2-tert-butylpyrimidine;2-tert-butylquinazoline;4-tert-butylquinazoline;2-tert-butyl-5-(trifluoromethyl)pyridine
CID 158053296
6-chloro-N-[2-(4-methylphenyl)ethyl]pyrido[2,3-d]pyrimidin-4-amine;2-(difluoromethyl)-6-fluoro-N-[2-(4-methylphenyl)ethyl]pyrido[2,3-d]pyrimidin-4-amine;2-(difluoromethyl)-6-fluoro-N-[2-(4-methylphenyl)ethyl]quinazolin-4-amine;6,8-difluoro-N-[2-(4-methylphenyl)ethyl]quinazolin-4-amine;6-fluoro-2-(fluoromethyl)-N-[2-(4-methylphenyl)ethyl]pyrido[2,3-d]pyrimidin-4-amine;6-fluoro-2-(fluoromethyl)-N-[2-(4-methylphenyl)ethyl]quinazolin-4-amine;6-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyrimidin-4-amine
CID 158750146
6-benzyl-4-chloro-2-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;7-benzyl-4-chloro-2-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;2-[2,5-bis(trifluoromethyl)phenyl]-4-chloroquinazoline;4-chloro-6-(2-fluorophenyl)-2-[2-(trifluoromethyl)phenyl]pyrimidine;4-chloro-2-[4-fluoro-2-(trifluoromethyl)phenyl]quinazoline;4-chloro-6-pyridin-2-yl-2-[2-(trifluoromethyl)phenyl]pyrimidine
CID 160401992
2-[2,3,4,5,6-Penta(quinazolin-2-yl)phenyl]quinazoline
CID 57615290
3-[4-[4-Phenyl-6-(4-quinolin-3-ylphenyl)pyrimidin-2-yl]phenyl]quinoline
CID 58322605
3-[4-[4-(6,10b-Dihydropyren-1-yl)-6-(4-quinolin-3-ylphenyl)pyrimidin-2-yl]phenyl]quinoline
CID 58322617
4-[4-[4-(4-Isoquinolin-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]quinoline
CID 58322621
4-[4-[4-(6,10b-Dihydropyren-1-yl)-6-(4-quinolin-4-ylphenyl)pyrimidin-2-yl]phenyl]quinoline
CID 58322642
8-[4-[4-Phenyl-6-(4-quinolin-8-ylphenyl)pyrimidin-2-yl]phenyl]quinoline
CID 58322654
4-[4-[4-Phenyl-6-(4-quinolin-4-ylphenyl)pyrimidin-2-yl]phenyl]quinoline
CID 58322660
3-[2-[4-[4-[4,6-Di(quinolin-3-yl)pyrimidin-2-yl]phenyl]phenyl]-6-quinolin-3-ylpyrimidin-4-yl]quinoline
CID 68018234

Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-2-(4-phenylphenyl)pyrimidine;4-[2-(4-phenylphenyl)-6-quinolin-4-ylpyrimidin-4-yl]quinoline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?
The IUPAC name of 4,6-dichloro-2-(4-phenylphenyl)pyrimidine;4-[2-(4-phenylphenyl)-6-quinolin-4-ylpyrimidin-4-yl]quinoline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline (CID 157062380) is 4,6-dichloro-2-(4-phenylphenyl)pyrimidine;4-[2-(4-phenylphenyl)-6-quinolin-4-ylpyrimidin-4-yl]quinoline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline.
What is the SMILES notation for 4,6-dichloro-2-(4-phenylphenyl)pyrimidine;4-[2-(4-phenylphenyl)-6-quinolin-4-ylpyrimidin-4-yl]quinoline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?
The canonical SMILES for 4,6-dichloro-2-(4-phenylphenyl)pyrimidine;4-[2-(4-phenylphenyl)-6-quinolin-4-ylpyrimidin-4-yl]quinoline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline is CC1(C)OB(c2ccnc3ccccc23)OC1(C)C.Clc1cc(Cl)nc(-c2ccc(-c3ccccc3)cc2)n1.c1ccc(-c2ccc(-c3nc(-c4ccnc5ccccc45)cc(-c4ccnc5ccccc45)n3)cc2)cc1.
What is the InChIKey of 4,6-dichloro-2-(4-phenylphenyl)pyrimidine;4-[2-(4-phenylphenyl)-6-quinolin-4-ylpyrimidin-4-yl]quinoline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?
The InChIKey is ABMAEFMGPSSDPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22N4.C16H10Cl2N2.C15H18BNO2/c1-2-8-23(9-3-1)24-14-16-25(17-15-24)34-37-32(28-18-20-35-30-12-6-4-10-26(28)30)22-33(38-34)29-19-21-36-31-13-7-5-11-27(29)31;17-14-10-15(18)20-16(19-14)13-8-6-12(7-9-13)11-4-2-1-3-5-11;1-14(2)15(3,4)19-16(18-14)12-9-10-17-13-8-6-5-7-11(12)13/h1-22H;1-10H;5-10H,1-4H3.
What are the key properties of 4,6-dichloro-2-(4-phenylphenyl)pyrimidine;4-[2-(4-phenylphenyl)-6-quinolin-4-ylpyrimidin-4-yl]quinoline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?
4,6-dichloro-2-(4-phenylphenyl)pyrimidine;4-[2-(4-phenylphenyl)-6-quinolin-4-ylpyrimidin-4-yl]quinoline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline has a molecular weight of 1042.88 g/mol, XLogP of 15.89, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-2-(4-phenylphenyl)pyrimidine;4-[2-(4-phenylphenyl)-6-quinolin-4-ylpyrimidin-4-yl]quinoline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline is sourced from PubChem (CID 157062380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).