4-(4-bromophenyl)-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine;21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenylboronic acid;4-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine

C98H64BBrN6O2 — CID 158132251

IUPAC4-(4-bromophenyl)-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine;21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenylboronic acid;4-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine
SMILESBrc1ccc(-c2cc(-c3ccc(-c4ccccn4)cc3)nc(-c3ccccc3)n2)cc1.OB(O)c1cc2c3ccccc3c3ccccc3c2c2ccccc12.c1ccc(-c2nc(-c3ccc(-c4ccccn4)cc3)cc(-c3ccc(-c4cc5c6ccccc6c6ccccc6c5c5ccccc45)cc3)n2)cc1
InChIInChI=1S/C49H31N3.C27H18BrN3.C22H15BO2/c1-2-12-36(13-3-1)49-51-46(31-47(52-49)35-27-25-33(26-28-35)45-20-10-11-29-50-45)34-23-21-32(22-24-34)43-30-44-39-16-5-4-14-37(39)38-15-6-8-18-41(38)48(44)42-19-9-7-17-40(42)43;28-23-15-13-21(14-16-23)26-18-25(30-27(31-26)22-6-2-1-3-7-22)20-11-9-19(10-12-20)24-8-4-5-17-29-24;24-23(25)21-13-20-16-9-2-1-7-14(16)15-8-3-5-11-18(15)22(20)19-12-6-4-10-17(19)21/h1-31H;1-18H;1-13,24-25H
InChIKeyFSXPDEGZIUHLKO-UHFFFAOYSA-N
MW1448.35 g/mol
LogP24.10
Rot. Bonds10

About 4-(4-bromophenyl)-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine;21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenylboronic acid;4-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine

4-(4-bromophenyl)-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine;21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenylboronic acid;4-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine (PubChem CID 158132251) has the molecular formula C98H64BBrN6O2 and a molecular weight of 1448.35 g/mol. Its IUPAC name is 4-(4-bromophenyl)-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine;21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenylboronic acid;4-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine.

Molecular Properties

Compound Name4-(4-bromophenyl)-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine;21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenylboronic acid;4-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine
PubChem CID158132251
Molecular FormulaC98H64BBrN6O2
Molecular Weight1448.35 g/mol
Exact Mass1446.44
IUPAC Name4-(4-bromophenyl)-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine;21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenylboronic acid;4-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine
SMILESBrc1ccc(-c2cc(-c3ccc(-c4ccccn4)cc3)nc(-c3ccccc3)n2)cc1.OB(O)c1cc2c3ccccc3c3ccccc3c2c2ccccc12.c1ccc(-c2nc(-c3ccc(-c4ccccn4)cc3)cc(-c3ccc(-c4cc5c6ccccc6c6ccccc6c5c5ccccc45)cc3)n2)cc1
InChIInChI=1S/C49H31N3.C27H18BrN3.C22H15BO2/c1-2-12-36(13-3-1)49-51-46(31-47(52-49)35-27-25-33(26-28-35)45-20-10-11-29-50-45)34-23-21-32(22-24-34)43-30-44-39-16-5-4-14-37(39)38-15-6-8-18-41(38)48(44)42-19-9-7-17-40(42)43;28-23-15-13-21(14-16-23)26-18-25(30-27(31-26)22-6-2-1-3-7-22)20-11-9-19(10-12-20)24-8-4-5-17-29-24;24-23(25)21-13-20-16-9-2-1-7-14(16)15-8-3-5-11-18(15)22(20)19-12-6-4-10-17(19)21/h1-31H;1-18H;1-13,24-25H
InChIKeyFSXPDEGZIUHLKO-UHFFFAOYSA-N
XLogP24.10
TPSA117.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms108
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001448.35
LogP ≤ 524.10
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)-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine;21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenylboronic acid;4-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine 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)-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine;21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenylboronic acid;4-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine?
The IUPAC name of 4-(4-bromophenyl)-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine;21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenylboronic acid;4-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine (CID 158132251) is 4-(4-bromophenyl)-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine;21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenylboronic acid;4-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine.
What is the SMILES notation for 4-(4-bromophenyl)-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine;21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenylboronic acid;4-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine?
The canonical SMILES for 4-(4-bromophenyl)-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine;21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenylboronic acid;4-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine is Brc1ccc(-c2cc(-c3ccc(-c4ccccn4)cc3)nc(-c3ccccc3)n2)cc1.OB(O)c1cc2c3ccccc3c3ccccc3c2c2ccccc12.c1ccc(-c2nc(-c3ccc(-c4ccccn4)cc3)cc(-c3ccc(-c4cc5c6ccccc6c6ccccc6c5c5ccccc45)cc3)n2)cc1.
What is the InChIKey of 4-(4-bromophenyl)-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine;21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenylboronic acid;4-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine?
The InChIKey is FSXPDEGZIUHLKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N3.C27H18BrN3.C22H15BO2/c1-2-12-36(13-3-1)49-51-46(31-47(52-49)35-27-25-33(26-28-35)45-20-10-11-29-50-45)34-23-21-32(22-24-34)43-30-44-39-16-5-4-14-37(39)38-15-6-8-18-41(38)48(44)42-19-9-7-17-40(42)43;28-23-15-13-21(14-16-23)26-18-25(30-27(31-26)22-6-2-1-3-7-22)20-11-9-19(10-12-20)24-8-4-5-17-29-24;24-23(25)21-13-20-16-9-2-1-7-14(16)15-8-3-5-11-18(15)22(20)19-12-6-4-10-17(19)21/h1-31H;1-18H;1-13,24-25H.
What are the key properties of 4-(4-bromophenyl)-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine;21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenylboronic acid;4-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine?
4-(4-bromophenyl)-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine;21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenylboronic acid;4-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine has a molecular weight of 1448.35 g/mol, XLogP of 24.10, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine;21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenylboronic acid;4-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine is sourced from PubChem (CID 158132251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).