4-[4-(4-bromophenyl)phenyl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine;dibenzothiophen-4-ylboronic acid;4-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine

C100H66BBrN4O2S2 — CID 162223563

IUPAC4-[4-(4-bromophenyl)phenyl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine;dibenzothiophen-4-ylboronic acid;4-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine
SMILESBrc1ccc(-c2ccc(-c3cc(-c4ccc(-c5cccc6ccccc56)cc4)nc(-c4ccccc4)n3)cc2)cc1.OB(O)c1cccc2c1sc1ccccc12.c1ccc(-c2nc(-c3ccc(-c4ccc(-c5cccc6c5sc5ccccc56)cc4)cc3)cc(-c3ccc(-c4cccc5ccccc45)cc3)n2)cc1
InChIInChI=1S/C50H32N2S.C38H25BrN2.C12H9BO2S/c1-2-11-40(12-3-1)50-51-46(32-47(52-50)39-30-26-36(27-31-39)42-16-8-13-35-10-4-5-14-41(35)42)38-28-22-34(23-29-38)33-20-24-37(25-21-33)43-17-9-18-45-44-15-6-7-19-48(44)53-49(43)45;39-33-23-21-27(22-24-33)26-13-17-30(18-14-26)36-25-37(41-38(40-36)32-8-2-1-3-9-32)31-19-15-29(16-20-31)35-12-6-10-28-7-4-5-11-34(28)35;14-13(15)10-6-3-5-9-8-4-1-2-7-11(8)16-12(9)10/h1-32H;1-25H;1-7,14-15H
InChIKeyZULLNVHGWZFLIA-UHFFFAOYSA-N
MW1510.50 g/mol
LogP26.46
Rot. Bonds12

About 4-[4-(4-bromophenyl)phenyl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine;dibenzothiophen-4-ylboronic acid;4-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine

4-[4-(4-bromophenyl)phenyl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine;dibenzothiophen-4-ylboronic acid;4-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine (PubChem CID 162223563) has the molecular formula C100H66BBrN4O2S2 and a molecular weight of 1510.50 g/mol. Its IUPAC name is 4-[4-(4-bromophenyl)phenyl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine;dibenzothiophen-4-ylboronic acid;4-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine.

Molecular Properties

Compound Name4-[4-(4-bromophenyl)phenyl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine;dibenzothiophen-4-ylboronic acid;4-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine
PubChem CID162223563
Molecular FormulaC100H66BBrN4O2S2
Molecular Weight1510.50 g/mol
Exact Mass1508.39
IUPAC Name4-[4-(4-bromophenyl)phenyl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine;dibenzothiophen-4-ylboronic acid;4-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine
SMILESBrc1ccc(-c2ccc(-c3cc(-c4ccc(-c5cccc6ccccc56)cc4)nc(-c4ccccc4)n3)cc2)cc1.OB(O)c1cccc2c1sc1ccccc12.c1ccc(-c2nc(-c3ccc(-c4ccc(-c5cccc6c5sc5ccccc56)cc4)cc3)cc(-c3ccc(-c4cccc5ccccc45)cc3)n2)cc1
InChIInChI=1S/C50H32N2S.C38H25BrN2.C12H9BO2S/c1-2-11-40(12-3-1)50-51-46(32-47(52-50)39-30-26-36(27-31-39)42-16-8-13-35-10-4-5-14-41(35)42)38-28-22-34(23-29-38)33-20-24-37(25-21-33)43-17-9-18-45-44-15-6-7-19-48(44)53-49(43)45;39-33-23-21-27(22-24-33)26-13-17-30(18-14-26)36-25-37(41-38(40-36)32-8-2-1-3-9-32)31-19-15-29(16-20-31)35-12-6-10-28-7-4-5-11-34(28)35;14-13(15)10-6-3-5-9-8-4-1-2-7-11(8)16-12(9)10/h1-32H;1-25H;1-7,14-15H
InChIKeyZULLNVHGWZFLIA-UHFFFAOYSA-N
XLogP26.46
TPSA92.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms110
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001510.50
LogP ≤ 526.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[4-(4-bromophenyl)phenyl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine;dibenzothiophen-4-ylboronic acid;4-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine with MolForge

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Related Compounds

4-[3-dibenzothiophen-4-yl-5-(4-naphthalen-1-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171582604
4-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 153301922
4-(3-dibenzothiophen-4-yl-5-naphthalen-1-ylphenyl)-2,6-diphenylpyrimidine
CID 171582581
4-[3-dibenzothiophen-4-yl-5-(3-naphthalen-1-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171583500
4-(4-dibenzothiophen-4-ylphenyl)-6-(4-phenylphenyl)-2-pyridin-4-ylpyrimidine
CID 130465587
4-(4-bromophenyl)-3,5-diphenyl-1,2,4-triazole;deuteride;dibenzothiophen-4-ylboronic acid;4-(4-dibenzothiophen-4-ylphenyl)-3,5-diphenyl-1,2,4-triazole
CID 158499338
4-(3-dibenzothiophen-4-yl-5-naphthalen-1-ylphenyl)-2-phenyl-6-pyridin-4-ylpyrimidine
CID 171585375
4-[4-(4-naphthalen-1-ylphenyl)dibenzothiophen-1-yl]-2,6-diphenylpyrimidine
CID 142491221
4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine
CID 130263534
3-(4-bromophenyl)-[1,2,4]triazolo[3,4-a]isoquinoline;dibenzothiophen-4-ylboronic acid;3-(4-dibenzothiophen-4-ylphenyl)-[1,2,4]triazolo[3,4-a]isoquinoline;methane
CID 162039158
2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-[4-[3-(3-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 142425247
4-(3-dibenzothiophen-4-ylphenyl)-2-(4-methylphenyl)-6-(3-phenylphenyl)pyrimidine
CID 146557844

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-bromophenyl)phenyl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine;dibenzothiophen-4-ylboronic acid;4-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine?
The IUPAC name of 4-[4-(4-bromophenyl)phenyl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine;dibenzothiophen-4-ylboronic acid;4-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine (CID 162223563) is 4-[4-(4-bromophenyl)phenyl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine;dibenzothiophen-4-ylboronic acid;4-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine.
What is the SMILES notation for 4-[4-(4-bromophenyl)phenyl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine;dibenzothiophen-4-ylboronic acid;4-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine?
The canonical SMILES for 4-[4-(4-bromophenyl)phenyl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine;dibenzothiophen-4-ylboronic acid;4-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine is Brc1ccc(-c2ccc(-c3cc(-c4ccc(-c5cccc6ccccc56)cc4)nc(-c4ccccc4)n3)cc2)cc1.OB(O)c1cccc2c1sc1ccccc12.c1ccc(-c2nc(-c3ccc(-c4ccc(-c5cccc6c5sc5ccccc56)cc4)cc3)cc(-c3ccc(-c4cccc5ccccc45)cc3)n2)cc1.
What is the InChIKey of 4-[4-(4-bromophenyl)phenyl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine;dibenzothiophen-4-ylboronic acid;4-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine?
The InChIKey is ZULLNVHGWZFLIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32N2S.C38H25BrN2.C12H9BO2S/c1-2-11-40(12-3-1)50-51-46(32-47(52-50)39-30-26-36(27-31-39)42-16-8-13-35-10-4-5-14-41(35)42)38-28-22-34(23-29-38)33-20-24-37(25-21-33)43-17-9-18-45-44-15-6-7-19-48(44)53-49(43)45;39-33-23-21-27(22-24-33)26-13-17-30(18-14-26)36-25-37(41-38(40-36)32-8-2-1-3-9-32)31-19-15-29(16-20-31)35-12-6-10-28-7-4-5-11-34(28)35;14-13(15)10-6-3-5-9-8-4-1-2-7-11(8)16-12(9)10/h1-32H;1-25H;1-7,14-15H.
What are the key properties of 4-[4-(4-bromophenyl)phenyl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine;dibenzothiophen-4-ylboronic acid;4-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine?
4-[4-(4-bromophenyl)phenyl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine;dibenzothiophen-4-ylboronic acid;4-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine has a molecular weight of 1510.50 g/mol, XLogP of 26.46, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-bromophenyl)phenyl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine;dibenzothiophen-4-ylboronic acid;4-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine is sourced from PubChem (CID 162223563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).