4,6-dichloro-2-(4-phenylphenyl)pyrimidine;4-[6-(1,10-phenanthrolin-4-yl)-2-(4-phenylphenyl)pyrimidin-4-yl]-1,10-phenanthroline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,10-phenanthroline

C74H53BCl2N10O2 — CID 157411621

IUPAC4,6-dichloro-2-(4-phenylphenyl)pyrimidine;4-[6-(1,10-phenanthrolin-4-yl)-2-(4-phenylphenyl)pyrimidin-4-yl]-1,10-phenanthroline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,10-phenanthroline
SMILESCC1(C)OB(c2ccnc3c2ccc2cccnc23)OC1(C)C.Clc1cc(Cl)nc(-c2ccc(-c3ccccc3)cc2)n1.c1ccc(-c2ccc(-c3nc(-c4ccnc5c4ccc4cccnc45)cc(-c4ccnc5c4ccc4cccnc45)n3)cc2)cc1
InChIInChI=1S/C40H24N6.C18H19BN2O2.C16H10Cl2N2/c1-2-6-25(7-3-1)26-10-12-29(13-11-26)40-45-34(30-18-22-43-38-32(30)16-14-27-8-4-20-41-36(27)38)24-35(46-40)31-19-23-44-39-33(31)17-15-28-9-5-21-42-37(28)39;1-17(2)18(3,4)23-19(22-17)14-9-11-21-16-13(14)8-7-12-6-5-10-20-15(12)16;17-14-10-15(18)20-16(19-14)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-24H;5-11H,1-4H3;1-10H
InChIKeyBOIVRDBYDDJQDA-UHFFFAOYSA-N
MW1196.02 g/mol
LogP17.54
Rot. Bonds7

About 4,6-dichloro-2-(4-phenylphenyl)pyrimidine;4-[6-(1,10-phenanthrolin-4-yl)-2-(4-phenylphenyl)pyrimidin-4-yl]-1,10-phenanthroline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,10-phenanthroline

4,6-dichloro-2-(4-phenylphenyl)pyrimidine;4-[6-(1,10-phenanthrolin-4-yl)-2-(4-phenylphenyl)pyrimidin-4-yl]-1,10-phenanthroline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,10-phenanthroline (PubChem CID 157411621) has the molecular formula C74H53BCl2N10O2 and a molecular weight of 1196.02 g/mol. Its IUPAC name is 4,6-dichloro-2-(4-phenylphenyl)pyrimidine;4-[6-(1,10-phenanthrolin-4-yl)-2-(4-phenylphenyl)pyrimidin-4-yl]-1,10-phenanthroline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,10-phenanthroline.

Molecular Properties

Compound Name4,6-dichloro-2-(4-phenylphenyl)pyrimidine;4-[6-(1,10-phenanthrolin-4-yl)-2-(4-phenylphenyl)pyrimidin-4-yl]-1,10-phenanthroline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,10-phenanthroline
PubChem CID157411621
Molecular FormulaC74H53BCl2N10O2
Molecular Weight1196.02 g/mol
Exact Mass1194.38
IUPAC Name4,6-dichloro-2-(4-phenylphenyl)pyrimidine;4-[6-(1,10-phenanthrolin-4-yl)-2-(4-phenylphenyl)pyrimidin-4-yl]-1,10-phenanthroline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,10-phenanthroline
SMILESCC1(C)OB(c2ccnc3c2ccc2cccnc23)OC1(C)C.Clc1cc(Cl)nc(-c2ccc(-c3ccccc3)cc2)n1.c1ccc(-c2ccc(-c3nc(-c4ccnc5c4ccc4cccnc45)cc(-c4ccnc5c4ccc4cccnc45)n3)cc2)cc1
InChIInChI=1S/C40H24N6.C18H19BN2O2.C16H10Cl2N2/c1-2-6-25(7-3-1)26-10-12-29(13-11-26)40-45-34(30-18-22-43-38-32(30)16-14-27-8-4-20-41-36(27)38)24-35(46-40)31-19-23-44-39-33(31)17-15-28-9-5-21-42-37(28)39;1-17(2)18(3,4)23-19(22-17)14-9-11-21-16-13(14)8-7-12-6-5-10-20-15(12)16;17-14-10-15(18)20-16(19-14)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-24H;5-11H,1-4H3;1-10H
InChIKeyBOIVRDBYDDJQDA-UHFFFAOYSA-N
XLogP17.54
TPSA147.36 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001196.02
LogP ≤ 517.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4,6-dichloro-2-(4-phenylphenyl)pyrimidine;4-[6-(1,10-phenanthrolin-4-yl)-2-(4-phenylphenyl)pyrimidin-4-yl]-1,10-phenanthroline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,10-phenanthroline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-[4-(4-Fluorophenyl)-6-[4-(1,10-phenanthrolin-3-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline
CID 137484381
4-[4-[4-(4-Fluorophenyl)-6-[4-(1,10-phenanthrolin-4-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline
CID 137484417
3-[3-Fluoro-4-[2-[2-fluoro-4-(1,10-phenanthrolin-3-yl)phenyl]-5-methyl-6-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline
CID 137484539
2-[4-[4-(4-Fluoro-6-methylcyclohexa-2,4-dien-1-yl)-6-[4-(1,10-phenanthrolin-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline
CID 155085147
2,9-Dimethyl-4,7-diphenyl-1,10-phenanthroline;4,7-diphenyl-1,10-phenanthroline;2-[4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,1,1-trifluoropropan-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 158369391
9-(2-aminopyrimidin-5-yl)-3-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one;9-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one;palladium;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine;tetrakis(triphenylphosphane)
CID 160359429
2-[4-(2,4-Dipyridin-2-ylquinazolin-8-yl)phenyl]-9-fluoro-1,10-phenanthroline
CID 176785076
2-[4-(2,4-Dipyridin-2-ylquinazolin-7-yl)phenyl]-9-fluoro-1,10-phenanthroline
CID 176785135
2-[3-(2,4-Dipyridin-2-ylquinazolin-7-yl)phenyl]-9-fluoro-1,10-phenanthroline
CID 176785237
2-[3-(2,4-Dipyridin-2-ylquinazolin-8-yl)phenyl]-9-fluoro-1,10-phenanthroline
CID 176785275
2-[4-(2,4-Dipyridin-2-ylquinazolin-5-yl)phenyl]-9-fluoro-1,10-phenanthroline
CID 176785378
3-[4,6-Bis(2-phenylpyrazino[2,3-f][1,10]phenanthrolin-3-yl)-1,3,5-triazin-2-yl]-2-phenylpyrazino[2,3-f][1,10]phenanthroline
CID 57721831

Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-2-(4-phenylphenyl)pyrimidine;4-[6-(1,10-phenanthrolin-4-yl)-2-(4-phenylphenyl)pyrimidin-4-yl]-1,10-phenanthroline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,10-phenanthroline?
The IUPAC name of 4,6-dichloro-2-(4-phenylphenyl)pyrimidine;4-[6-(1,10-phenanthrolin-4-yl)-2-(4-phenylphenyl)pyrimidin-4-yl]-1,10-phenanthroline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,10-phenanthroline (CID 157411621) is 4,6-dichloro-2-(4-phenylphenyl)pyrimidine;4-[6-(1,10-phenanthrolin-4-yl)-2-(4-phenylphenyl)pyrimidin-4-yl]-1,10-phenanthroline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,10-phenanthroline.
What is the SMILES notation for 4,6-dichloro-2-(4-phenylphenyl)pyrimidine;4-[6-(1,10-phenanthrolin-4-yl)-2-(4-phenylphenyl)pyrimidin-4-yl]-1,10-phenanthroline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,10-phenanthroline?
The canonical SMILES for 4,6-dichloro-2-(4-phenylphenyl)pyrimidine;4-[6-(1,10-phenanthrolin-4-yl)-2-(4-phenylphenyl)pyrimidin-4-yl]-1,10-phenanthroline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,10-phenanthroline is CC1(C)OB(c2ccnc3c2ccc2cccnc23)OC1(C)C.Clc1cc(Cl)nc(-c2ccc(-c3ccccc3)cc2)n1.c1ccc(-c2ccc(-c3nc(-c4ccnc5c4ccc4cccnc45)cc(-c4ccnc5c4ccc4cccnc45)n3)cc2)cc1.
What is the InChIKey of 4,6-dichloro-2-(4-phenylphenyl)pyrimidine;4-[6-(1,10-phenanthrolin-4-yl)-2-(4-phenylphenyl)pyrimidin-4-yl]-1,10-phenanthroline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,10-phenanthroline?
The InChIKey is BOIVRDBYDDJQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N6.C18H19BN2O2.C16H10Cl2N2/c1-2-6-25(7-3-1)26-10-12-29(13-11-26)40-45-34(30-18-22-43-38-32(30)16-14-27-8-4-20-41-36(27)38)24-35(46-40)31-19-23-44-39-33(31)17-15-28-9-5-21-42-37(28)39;1-17(2)18(3,4)23-19(22-17)14-9-11-21-16-13(14)8-7-12-6-5-10-20-15(12)16;17-14-10-15(18)20-16(19-14)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-24H;5-11H,1-4H3;1-10H.
What are the key properties of 4,6-dichloro-2-(4-phenylphenyl)pyrimidine;4-[6-(1,10-phenanthrolin-4-yl)-2-(4-phenylphenyl)pyrimidin-4-yl]-1,10-phenanthroline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,10-phenanthroline?
4,6-dichloro-2-(4-phenylphenyl)pyrimidine;4-[6-(1,10-phenanthrolin-4-yl)-2-(4-phenylphenyl)pyrimidin-4-yl]-1,10-phenanthroline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,10-phenanthroline has a molecular weight of 1196.02 g/mol, XLogP of 17.54, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-2-(4-phenylphenyl)pyrimidine;4-[6-(1,10-phenanthrolin-4-yl)-2-(4-phenylphenyl)pyrimidin-4-yl]-1,10-phenanthroline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,10-phenanthroline is sourced from PubChem (CID 157411621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).