2-(3-bromophenyl)-4,6-diphenylpyrimidine;(9,9-diphenylfluoren-2-yl)boronic acid;2-[3-(9,9-diphenylfluoren-2-yl)phenyl]-4,6-diphenylpyrimidine;methane

C95H70BBrN4O2 — CID 157065939

IUPAC2-(3-bromophenyl)-4,6-diphenylpyrimidine;(9,9-diphenylfluoren-2-yl)boronic acid;2-[3-(9,9-diphenylfluoren-2-yl)phenyl]-4,6-diphenylpyrimidine;methane
SMILESBrc1cccc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c1.C.OB(O)c1ccc2c(c1)C(c1ccccc1)(c1ccccc1)c1ccccc1-2.c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4ccc5c(c4)C(c4ccccc4)(c4ccccc4)c4ccccc4-5)c3)n2)cc1
InChIInChI=1S/C47H32N2.C25H19BO2.C22H15BrN2.CH4/c1-5-16-33(17-6-1)44-32-45(34-18-7-2-8-19-34)49-46(48-44)37-21-15-20-35(30-37)36-28-29-41-40-26-13-14-27-42(40)47(43(41)31-36,38-22-9-3-10-23-38)39-24-11-4-12-25-39;27-26(28)20-15-16-22-21-13-7-8-14-23(21)25(24(22)17-20,18-9-3-1-4-10-18)19-11-5-2-6-12-19;23-19-13-7-12-18(14-19)22-24-20(16-8-3-1-4-9-16)15-21(25-22)17-10-5-2-6-11-17;/h1-32H;1-17,27-28H;1-15H;1H4
InChIKeyABWJWOJAUMPPRB-UHFFFAOYSA-N
MW1390.35 g/mol
LogP22.11
Rot. Bonds12

About 2-(3-bromophenyl)-4,6-diphenylpyrimidine;(9,9-diphenylfluoren-2-yl)boronic acid;2-[3-(9,9-diphenylfluoren-2-yl)phenyl]-4,6-diphenylpyrimidine;methane

2-(3-bromophenyl)-4,6-diphenylpyrimidine;(9,9-diphenylfluoren-2-yl)boronic acid;2-[3-(9,9-diphenylfluoren-2-yl)phenyl]-4,6-diphenylpyrimidine;methane (PubChem CID 157065939) has the molecular formula C95H70BBrN4O2 and a molecular weight of 1390.35 g/mol. Its IUPAC name is 2-(3-bromophenyl)-4,6-diphenylpyrimidine;(9,9-diphenylfluoren-2-yl)boronic acid;2-[3-(9,9-diphenylfluoren-2-yl)phenyl]-4,6-diphenylpyrimidine;methane.

Molecular Properties

Compound Name2-(3-bromophenyl)-4,6-diphenylpyrimidine;(9,9-diphenylfluoren-2-yl)boronic acid;2-[3-(9,9-diphenylfluoren-2-yl)phenyl]-4,6-diphenylpyrimidine;methane
PubChem CID157065939
Molecular FormulaC95H70BBrN4O2
Molecular Weight1390.35 g/mol
Exact Mass1388.48
IUPAC Name2-(3-bromophenyl)-4,6-diphenylpyrimidine;(9,9-diphenylfluoren-2-yl)boronic acid;2-[3-(9,9-diphenylfluoren-2-yl)phenyl]-4,6-diphenylpyrimidine;methane
SMILESBrc1cccc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c1.C.OB(O)c1ccc2c(c1)C(c1ccccc1)(c1ccccc1)c1ccccc1-2.c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4ccc5c(c4)C(c4ccccc4)(c4ccccc4)c4ccccc4-5)c3)n2)cc1
InChIInChI=1S/C47H32N2.C25H19BO2.C22H15BrN2.CH4/c1-5-16-33(17-6-1)44-32-45(34-18-7-2-8-19-34)49-46(48-44)37-21-15-20-35(30-37)36-28-29-41-40-26-13-14-27-42(40)47(43(41)31-36,38-22-9-3-10-23-38)39-24-11-4-12-25-39;27-26(28)20-15-16-22-21-13-7-8-14-23(21)25(24(22)17-20,18-9-3-1-4-10-18)19-11-5-2-6-12-19;23-19-13-7-12-18(14-19)22-24-20(16-8-3-1-4-9-16)15-21(25-22)17-10-5-2-6-11-17;/h1-32H;1-17,27-28H;1-15H;1H4
InChIKeyABWJWOJAUMPPRB-UHFFFAOYSA-N
XLogP22.11
TPSA92.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms103
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001390.35
LogP ≤ 522.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(3-bromophenyl)-4,6-diphenylpyrimidine;(9,9-diphenylfluoren-2-yl)boronic acid;2-[3-(9,9-diphenylfluoren-2-yl)phenyl]-4,6-diphenylpyrimidine;methane 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

4-Fluoro-6-methyl-2-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]pyrimidine
CID 118329192
2-[4-[7-[4-(4,6-Diphenylpyrimidin-2-yl)phenyl]-9,9-difluorofluoren-2-yl]phenyl]-4,6-diphenylpyrimidine
CID 134271867
4-[9,9-Difluoro-7-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]fluoren-2-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 134271868
4-[4-[7-[4-(2,6-Diphenylpyrimidin-4-yl)phenyl]-9,9-difluorofluoren-2-yl]phenyl]-2,6-diphenylpyrimidine
CID 134271869
2-[9,9-Difluoro-7-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]fluoren-2-yl]-4-phenyl-6-(4-phenylphenyl)pyrimidine
CID 134271873
4-[9,9-difluoro-6-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenylpyrimidin-4-yl]fluoren-3-yl]-2,6-diphenylpyrimidine
CID 135247117
4-[7-(2,6-Diphenylpyrimidin-4-yl)-9-fluoro-9-methylfluoren-2-yl]-2,6-diphenylpyrimidine
CID 135247148
4-[9,9-Difluoro-7-[6-(6-methyl-4-phenylcyclohexa-2,4-dien-1-yl)-2-phenylpyrimidin-4-yl]fluoren-2-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 145277042
2-[6-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)-9-fluoro-8a-methyl-9-prop-1-en-2-yl-8H-fluoren-3-yl]-4,6-dinaphthalen-1-ylpyrimidine
CID 145277067
4-[9,9-difluoro-4a-methyl-7-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-4H-fluoren-2-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 145277068
2-[9,9-Difluoro-6-[4-(6-methylcyclohexa-1,3-dien-1-yl)-6-phenylpyrimidin-2-yl]fluoren-3-yl]-4,6-diphenylpyrimidine
CID 145277096
2-(4-Fluorophenyl)-4-(3-phenylphenyl)-6-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]pyrimidine
CID 146557738

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-4,6-diphenylpyrimidine;(9,9-diphenylfluoren-2-yl)boronic acid;2-[3-(9,9-diphenylfluoren-2-yl)phenyl]-4,6-diphenylpyrimidine;methane?
The IUPAC name of 2-(3-bromophenyl)-4,6-diphenylpyrimidine;(9,9-diphenylfluoren-2-yl)boronic acid;2-[3-(9,9-diphenylfluoren-2-yl)phenyl]-4,6-diphenylpyrimidine;methane (CID 157065939) is 2-(3-bromophenyl)-4,6-diphenylpyrimidine;(9,9-diphenylfluoren-2-yl)boronic acid;2-[3-(9,9-diphenylfluoren-2-yl)phenyl]-4,6-diphenylpyrimidine;methane.
What is the SMILES notation for 2-(3-bromophenyl)-4,6-diphenylpyrimidine;(9,9-diphenylfluoren-2-yl)boronic acid;2-[3-(9,9-diphenylfluoren-2-yl)phenyl]-4,6-diphenylpyrimidine;methane?
The canonical SMILES for 2-(3-bromophenyl)-4,6-diphenylpyrimidine;(9,9-diphenylfluoren-2-yl)boronic acid;2-[3-(9,9-diphenylfluoren-2-yl)phenyl]-4,6-diphenylpyrimidine;methane is Brc1cccc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c1.C.OB(O)c1ccc2c(c1)C(c1ccccc1)(c1ccccc1)c1ccccc1-2.c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4ccc5c(c4)C(c4ccccc4)(c4ccccc4)c4ccccc4-5)c3)n2)cc1.
What is the InChIKey of 2-(3-bromophenyl)-4,6-diphenylpyrimidine;(9,9-diphenylfluoren-2-yl)boronic acid;2-[3-(9,9-diphenylfluoren-2-yl)phenyl]-4,6-diphenylpyrimidine;methane?
The InChIKey is ABWJWOJAUMPPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H32N2.C25H19BO2.C22H15BrN2.CH4/c1-5-16-33(17-6-1)44-32-45(34-18-7-2-8-19-34)49-46(48-44)37-21-15-20-35(30-37)36-28-29-41-40-26-13-14-27-42(40)47(43(41)31-36,38-22-9-3-10-23-38)39-24-11-4-12-25-39;27-26(28)20-15-16-22-21-13-7-8-14-23(21)25(24(22)17-20,18-9-3-1-4-10-18)19-11-5-2-6-12-19;23-19-13-7-12-18(14-19)22-24-20(16-8-3-1-4-9-16)15-21(25-22)17-10-5-2-6-11-17;/h1-32H;1-17,27-28H;1-15H;1H4.
What are the key properties of 2-(3-bromophenyl)-4,6-diphenylpyrimidine;(9,9-diphenylfluoren-2-yl)boronic acid;2-[3-(9,9-diphenylfluoren-2-yl)phenyl]-4,6-diphenylpyrimidine;methane?
2-(3-bromophenyl)-4,6-diphenylpyrimidine;(9,9-diphenylfluoren-2-yl)boronic acid;2-[3-(9,9-diphenylfluoren-2-yl)phenyl]-4,6-diphenylpyrimidine;methane has a molecular weight of 1390.35 g/mol, XLogP of 22.11, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-4,6-diphenylpyrimidine;(9,9-diphenylfluoren-2-yl)boronic acid;2-[3-(9,9-diphenylfluoren-2-yl)phenyl]-4,6-diphenylpyrimidine;methane is sourced from PubChem (CID 157065939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).