4-(4-bromophenyl)-2-phenyl-6-(4-pyridin-3-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-3-ylphenyl)pyrimidine

C98H64BBrN6O2 — CID 162148964

IUPAC4-(4-bromophenyl)-2-phenyl-6-(4-pyridin-3-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-3-ylphenyl)pyrimidine
SMILESBrc1ccc(-c2cc(-c3ccc(-c4cccnc4)cc3)nc(-c3ccccc3)n2)cc1.OB(O)c1cc2c3ccccc3c3ccccc3c2c2ccccc12.c1ccc(-c2nc(-c3ccc(-c4cccnc4)cc3)cc(-c3ccc(-c4cc5c6ccccc6c6ccccc6c5c5ccccc45)cc3)n2)cc1
InChIInChI=1S/C49H31N3.C27H18BrN3.C22H15BO2/c1-2-11-36(12-3-1)49-51-46(34-24-20-32(21-25-34)37-13-10-28-50-31-37)30-47(52-49)35-26-22-33(23-27-35)44-29-45-40-16-5-4-14-38(40)39-15-6-8-18-42(39)48(45)43-19-9-7-17-41(43)44;28-24-14-12-21(13-15-24)26-17-25(30-27(31-26)22-5-2-1-3-6-22)20-10-8-19(9-11-20)23-7-4-16-29-18-23;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
InChIKeyZKYAGIPQFSLUTN-UHFFFAOYSA-N
MW1448.35 g/mol
LogP24.10
Rot. Bonds10

About 4-(4-bromophenyl)-2-phenyl-6-(4-pyridin-3-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-3-ylphenyl)pyrimidine

4-(4-bromophenyl)-2-phenyl-6-(4-pyridin-3-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-3-ylphenyl)pyrimidine (PubChem CID 162148964) 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-3-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-3-ylphenyl)pyrimidine.

Molecular Properties

Compound Name4-(4-bromophenyl)-2-phenyl-6-(4-pyridin-3-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-3-ylphenyl)pyrimidine
PubChem CID162148964
Molecular FormulaC98H64BBrN6O2
Molecular Weight1448.35 g/mol
Exact Mass1446.44
IUPAC Name4-(4-bromophenyl)-2-phenyl-6-(4-pyridin-3-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-3-ylphenyl)pyrimidine
SMILESBrc1ccc(-c2cc(-c3ccc(-c4cccnc4)cc3)nc(-c3ccccc3)n2)cc1.OB(O)c1cc2c3ccccc3c3ccccc3c2c2ccccc12.c1ccc(-c2nc(-c3ccc(-c4cccnc4)cc3)cc(-c3ccc(-c4cc5c6ccccc6c6ccccc6c5c5ccccc45)cc3)n2)cc1
InChIInChI=1S/C49H31N3.C27H18BrN3.C22H15BO2/c1-2-11-36(12-3-1)49-51-46(34-24-20-32(21-25-34)37-13-10-28-50-31-37)30-47(52-49)35-26-22-33(23-27-35)44-29-45-40-16-5-4-14-38(40)39-15-6-8-18-42(39)48(45)43-19-9-7-17-41(43)44;28-24-14-12-21(13-15-24)26-17-25(30-27(31-26)22-5-2-1-3-6-22)20-10-8-19(9-11-20)23-7-4-16-29-18-23;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
InChIKeyZKYAGIPQFSLUTN-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-3-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-3-ylphenyl)pyrimidine with MolForge

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Related Compounds

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]-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine;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]-6-phenyl-2-(4-pyrimidin-5-ylphenyl)pyrimidine
CID 157265445
4-(4-phenanthren-9-ylphenyl)-2-(4-phenylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 121477583
2-phenyl-4-(4-phenylphenyl)-6-[4-[4-(4-pyridin-3-ylphenyl)naphthalen-1-yl]phenyl]pyrimidine
CID 165168520
4-(4-naphthalen-2-ylphenyl)-6-(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)-2-(4-pyridin-3-ylphenyl)pyrimidine
CID 130263766
4-[4-(4-methyl-3-pyridinyl)phenyl]-2-[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]-6-phenylpyrimidine
CID 130264157
4-(4-naphthalen-2-ylphenyl)-6-(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)-2-(3-pyridin-3-ylphenyl)pyrimidine;4-(4-naphthalen-2-ylphenyl)-6-(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)-2-(4-pyridin-3-ylphenyl)pyrimidine;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)-6-(4-phenylphenyl)-2-(3-pyridin-3-ylphenyl)pyrimidine;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)-6-(4-phenylphenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine
CID 160782848
2-(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)-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 130263127
2-[4-(4-bromophenyl)phenyl]-4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine
CID 155757980
2,4-bis(4-naphthalen-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine;4-(4-phenanthren-9-ylphenyl)-2-(4-phenylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 160517437
2-phenyl-4-(4-phenylphenyl)-6-[4-(4-pyridin-3-ylnaphthalen-1-yl)naphthalen-1-yl]pyrimidine
CID 165168509
4-[4-(4-benzo[c]phenanthren-5-ylphenyl)phenyl]-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 130265157
2-(4-hexacyclo[24.4.0.02,7.08,13.014,19.020,25]triaconta-1(30),2(7),3,5,8,10,12,14,16,18,20,22,24,26,28-pentadecaenyl)-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 130268379

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-2-phenyl-6-(4-pyridin-3-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-3-ylphenyl)pyrimidine?
The IUPAC name of 4-(4-bromophenyl)-2-phenyl-6-(4-pyridin-3-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-3-ylphenyl)pyrimidine (CID 162148964) is 4-(4-bromophenyl)-2-phenyl-6-(4-pyridin-3-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-3-ylphenyl)pyrimidine.
What is the SMILES notation for 4-(4-bromophenyl)-2-phenyl-6-(4-pyridin-3-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-3-ylphenyl)pyrimidine?
The canonical SMILES for 4-(4-bromophenyl)-2-phenyl-6-(4-pyridin-3-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-3-ylphenyl)pyrimidine is Brc1ccc(-c2cc(-c3ccc(-c4cccnc4)cc3)nc(-c3ccccc3)n2)cc1.OB(O)c1cc2c3ccccc3c3ccccc3c2c2ccccc12.c1ccc(-c2nc(-c3ccc(-c4cccnc4)cc3)cc(-c3ccc(-c4cc5c6ccccc6c6ccccc6c5c5ccccc45)cc3)n2)cc1.
What is the InChIKey of 4-(4-bromophenyl)-2-phenyl-6-(4-pyridin-3-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-3-ylphenyl)pyrimidine?
The InChIKey is ZKYAGIPQFSLUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N3.C27H18BrN3.C22H15BO2/c1-2-11-36(12-3-1)49-51-46(34-24-20-32(21-25-34)37-13-10-28-50-31-37)30-47(52-49)35-26-22-33(23-27-35)44-29-45-40-16-5-4-14-38(40)39-15-6-8-18-42(39)48(45)43-19-9-7-17-41(43)44;28-24-14-12-21(13-15-24)26-17-25(30-27(31-26)22-5-2-1-3-6-22)20-10-8-19(9-11-20)23-7-4-16-29-18-23;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-3-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-3-ylphenyl)pyrimidine?
4-(4-bromophenyl)-2-phenyl-6-(4-pyridin-3-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-3-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-3-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-3-ylphenyl)pyrimidine is sourced from PubChem (CID 162148964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).