4-(4-bromophenyl)-6-(3-phenylphenyl)-2-pyridin-3-ylpyrimidine;phenanthren-9-ylboronic acid;4-(4-phenanthren-9-ylphenyl)-6-(3-phenylphenyl)-2-pyridin-3-ylpyrimidine

C82H56BBrN6O2 — CID 157068329

IUPAC4-(4-bromophenyl)-6-(3-phenylphenyl)-2-pyridin-3-ylpyrimidine;phenanthren-9-ylboronic acid;4-(4-phenanthren-9-ylphenyl)-6-(3-phenylphenyl)-2-pyridin-3-ylpyrimidine
SMILESBrc1ccc(-c2cc(-c3cccc(-c4ccccc4)c3)nc(-c3cccnc3)n2)cc1.OB(O)c1cc2ccccc2c2ccccc12.c1ccc(-c2cccc(-c3cc(-c4ccc(-c5cc6ccccc6c6ccccc56)cc4)nc(-c4cccnc4)n3)c2)cc1
InChIInChI=1S/C41H27N3.C27H18BrN3.C14H11BO2/c1-2-10-28(11-3-1)31-13-8-14-33(24-31)40-26-39(43-41(44-40)34-15-9-23-42-27-34)30-21-19-29(20-22-30)38-25-32-12-4-5-16-35(32)36-17-6-7-18-37(36)38;28-24-13-11-20(12-14-24)25-17-26(31-27(30-25)23-10-5-15-29-18-23)22-9-4-8-21(16-22)19-6-2-1-3-7-19;16-15(17)14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14/h1-27H;1-18H;1-9,16-17H
InChIKeyACDFHBCCKJVCMH-UHFFFAOYSA-N
MW1248.11 g/mol
LogP19.49
Rot. Bonds10

About 4-(4-bromophenyl)-6-(3-phenylphenyl)-2-pyridin-3-ylpyrimidine;phenanthren-9-ylboronic acid;4-(4-phenanthren-9-ylphenyl)-6-(3-phenylphenyl)-2-pyridin-3-ylpyrimidine

4-(4-bromophenyl)-6-(3-phenylphenyl)-2-pyridin-3-ylpyrimidine;phenanthren-9-ylboronic acid;4-(4-phenanthren-9-ylphenyl)-6-(3-phenylphenyl)-2-pyridin-3-ylpyrimidine (PubChem CID 157068329) has the molecular formula C82H56BBrN6O2 and a molecular weight of 1248.11 g/mol. Its IUPAC name is 4-(4-bromophenyl)-6-(3-phenylphenyl)-2-pyridin-3-ylpyrimidine;phenanthren-9-ylboronic acid;4-(4-phenanthren-9-ylphenyl)-6-(3-phenylphenyl)-2-pyridin-3-ylpyrimidine.

Molecular Properties

Compound Name4-(4-bromophenyl)-6-(3-phenylphenyl)-2-pyridin-3-ylpyrimidine;phenanthren-9-ylboronic acid;4-(4-phenanthren-9-ylphenyl)-6-(3-phenylphenyl)-2-pyridin-3-ylpyrimidine
PubChem CID157068329
Molecular FormulaC82H56BBrN6O2
Molecular Weight1248.11 g/mol
Exact Mass1246.37
IUPAC Name4-(4-bromophenyl)-6-(3-phenylphenyl)-2-pyridin-3-ylpyrimidine;phenanthren-9-ylboronic acid;4-(4-phenanthren-9-ylphenyl)-6-(3-phenylphenyl)-2-pyridin-3-ylpyrimidine
SMILESBrc1ccc(-c2cc(-c3cccc(-c4ccccc4)c3)nc(-c3cccnc3)n2)cc1.OB(O)c1cc2ccccc2c2ccccc12.c1ccc(-c2cccc(-c3cc(-c4ccc(-c5cc6ccccc6c6ccccc56)cc4)nc(-c4cccnc4)n3)c2)cc1
InChIInChI=1S/C41H27N3.C27H18BrN3.C14H11BO2/c1-2-10-28(11-3-1)31-13-8-14-33(24-31)40-26-39(43-41(44-40)34-15-9-23-42-27-34)30-21-19-29(20-22-30)38-25-32-12-4-5-16-35(32)36-17-6-7-18-37(36)38;28-24-13-11-20(12-14-24)25-17-26(31-27(30-25)23-10-5-15-29-18-23)22-9-4-8-21(16-22)19-6-2-1-3-7-19;16-15(17)14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14/h1-27H;1-18H;1-9,16-17H
InChIKeyACDFHBCCKJVCMH-UHFFFAOYSA-N
XLogP19.49
TPSA117.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001248.11
LogP ≤ 519.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-(4-bromophenyl)-6-(3-phenylphenyl)-2-pyridin-3-ylpyrimidine;phenanthren-9-ylboronic acid;4-(4-phenanthren-9-ylphenyl)-6-(3-phenylphenyl)-2-pyridin-3-ylpyrimidine with MolForge

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Related Compounds

2-[6-[4-[2-[3,5-Bis[2-[4-[5-(4,6-difluoropyrimidin-2-yl)-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]phenyl]-3-pyridinyl]-4,6-difluoropyrimidine
CID 134191453
5-[2-[3,5-Bis[2-[4-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]-2-[4-[2-[3,5-bis[2-[4-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]phenyl]pyrimidine
CID 146379883
2-[4-[2,6-Bis[3,5-bis[2-[4-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]phenyl]pyrimidine
CID 153434677
(5-Bromo-2-pyridinyl)-tributylstannane;bis(5-(5-bromo-2-pyridinyl)-2-(trifluoromethyl)pyrimidine);2,5-dibromopyridine;dichloropalladium;[2,6-di(propan-2-yl)phenyl]boronic acid;5-[5-[2,6-di(propan-2-yl)phenyl]-2-pyridinyl]-2-(trifluoromethyl)pyrimidine;palladium;hexakis(triphenylphosphane)
CID 157561506
2-Tert-butyl-4-[8-[2-tert-butyl-6-(2,4,6-trimethylphenyl)pyrimidin-4-yl]-4-phenylpyren-1-yl]-6-(2,4,6-trimethylphenyl)pyrimidine;2-[8-(4,6-dimethylpyrimidin-2-yl)-3-[3-methyl-5-(trifluoromethyl)phenyl]pyren-1-yl]-4,6-dimethylpyrimidine;4-(2-methylphenyl)-2-[8-[4-(2-methylphenyl)pyrimidin-2-yl]-3,6-bis(2-propan-2-ylphenyl)pyren-1-yl]pyrimidine
CID 158432573
2-Tert-butyl-5-[8-(2-tert-butylpyrimidin-5-yl)-3-(3-methylphenyl)-6-propylpyren-1-yl]pyrimidine;4,6-ditert-butyl-2-[8-(4,6-ditert-butylpyrimidin-2-yl)-4-(4-ethylphenyl)pyren-1-yl]pyrimidine;2-[8-(4,6-dimethylpyrimidin-2-yl)-3-[3-methyl-5-(trifluoromethyl)phenyl]pyren-1-yl]-4,6-dimethylpyrimidine;4-(2-methylphenyl)-2-[8-[4-(2-methylphenyl)pyrimidin-2-yl]-3,6-bis(2-propan-2-ylphenyl)pyren-1-yl]pyrimidine
CID 159179483
(4-Bromo-2-pyridinyl)-tributylstannane;bis(5-(4-bromo-2-pyridinyl)-2-(trifluoromethyl)pyrimidine);2,4-dibromopyridine;dichloropalladium;[2,6-di(propan-2-yl)phenyl]boronic acid;5-[4-[2,6-di(propan-2-yl)phenyl]-2-pyridinyl]-2-(trifluoromethyl)pyrimidine;palladium;hexakis(triphenylphosphane)
CID 161097469
2-[4-(10-Bromoanthracen-9-yl)phenyl]-4,6-dipyridin-2-yl-1,3,5-triazine
CID 102088202
2-(2,3,4-Tripyridin-2-ylnaphthalen-1-yl)pyrimidine
CID 138982227
2-(3,4-Dipyridin-2-ylnaphthalen-2-yl)pyrimidine
CID 138982228
2-[2,3,4-Tris(4-methyl-2-pyridinyl)naphthalen-1-yl]pyrimidine
CID 138982232
2-[3,4-Bis(4-methyl-2-pyridinyl)naphthalen-2-yl]pyrimidine
CID 138982234

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-6-(3-phenylphenyl)-2-pyridin-3-ylpyrimidine;phenanthren-9-ylboronic acid;4-(4-phenanthren-9-ylphenyl)-6-(3-phenylphenyl)-2-pyridin-3-ylpyrimidine?
The IUPAC name of 4-(4-bromophenyl)-6-(3-phenylphenyl)-2-pyridin-3-ylpyrimidine;phenanthren-9-ylboronic acid;4-(4-phenanthren-9-ylphenyl)-6-(3-phenylphenyl)-2-pyridin-3-ylpyrimidine (CID 157068329) is 4-(4-bromophenyl)-6-(3-phenylphenyl)-2-pyridin-3-ylpyrimidine;phenanthren-9-ylboronic acid;4-(4-phenanthren-9-ylphenyl)-6-(3-phenylphenyl)-2-pyridin-3-ylpyrimidine.
What is the SMILES notation for 4-(4-bromophenyl)-6-(3-phenylphenyl)-2-pyridin-3-ylpyrimidine;phenanthren-9-ylboronic acid;4-(4-phenanthren-9-ylphenyl)-6-(3-phenylphenyl)-2-pyridin-3-ylpyrimidine?
The canonical SMILES for 4-(4-bromophenyl)-6-(3-phenylphenyl)-2-pyridin-3-ylpyrimidine;phenanthren-9-ylboronic acid;4-(4-phenanthren-9-ylphenyl)-6-(3-phenylphenyl)-2-pyridin-3-ylpyrimidine is Brc1ccc(-c2cc(-c3cccc(-c4ccccc4)c3)nc(-c3cccnc3)n2)cc1.OB(O)c1cc2ccccc2c2ccccc12.c1ccc(-c2cccc(-c3cc(-c4ccc(-c5cc6ccccc6c6ccccc56)cc4)nc(-c4cccnc4)n3)c2)cc1.
What is the InChIKey of 4-(4-bromophenyl)-6-(3-phenylphenyl)-2-pyridin-3-ylpyrimidine;phenanthren-9-ylboronic acid;4-(4-phenanthren-9-ylphenyl)-6-(3-phenylphenyl)-2-pyridin-3-ylpyrimidine?
The InChIKey is ACDFHBCCKJVCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H27N3.C27H18BrN3.C14H11BO2/c1-2-10-28(11-3-1)31-13-8-14-33(24-31)40-26-39(43-41(44-40)34-15-9-23-42-27-34)30-21-19-29(20-22-30)38-25-32-12-4-5-16-35(32)36-17-6-7-18-37(36)38;28-24-13-11-20(12-14-24)25-17-26(31-27(30-25)23-10-5-15-29-18-23)22-9-4-8-21(16-22)19-6-2-1-3-7-19;16-15(17)14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14/h1-27H;1-18H;1-9,16-17H.
What are the key properties of 4-(4-bromophenyl)-6-(3-phenylphenyl)-2-pyridin-3-ylpyrimidine;phenanthren-9-ylboronic acid;4-(4-phenanthren-9-ylphenyl)-6-(3-phenylphenyl)-2-pyridin-3-ylpyrimidine?
4-(4-bromophenyl)-6-(3-phenylphenyl)-2-pyridin-3-ylpyrimidine;phenanthren-9-ylboronic acid;4-(4-phenanthren-9-ylphenyl)-6-(3-phenylphenyl)-2-pyridin-3-ylpyrimidine has a molecular weight of 1248.11 g/mol, XLogP of 19.49, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-6-(3-phenylphenyl)-2-pyridin-3-ylpyrimidine;phenanthren-9-ylboronic acid;4-(4-phenanthren-9-ylphenyl)-6-(3-phenylphenyl)-2-pyridin-3-ylpyrimidine is sourced from PubChem (CID 157068329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).