1-(3-bromo-5-naphthalen-1-ylphenyl)naphthalene;4-[4-(3,5-dinaphthalen-1-ylphenyl)phenyl]-2,5,6-triphenylpyrimidine;2,4,5-triphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine

C114H84BBrN4O2 — CID 159964467

IUPAC1-(3-bromo-5-naphthalen-1-ylphenyl)naphthalene;4-[4-(3,5-dinaphthalen-1-ylphenyl)phenyl]-2,5,6-triphenylpyrimidine;2,4,5-triphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
SMILESBrc1cc(-c2cccc3ccccc23)cc(-c2cccc3ccccc23)c1.CC1(C)OB(c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)c3-c3ccccc3)cc2)OC1(C)C.c1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)c(-c3ccc(-c4cc(-c5cccc6ccccc56)cc(-c5cccc6ccccc56)c4)cc3)n2)cc1
InChIInChI=1S/C54H36N2.C34H31BN2O2.C26H17Br/c1-4-18-40(19-5-1)51-52(41-20-6-2-7-21-41)55-54(43-22-8-3-9-23-43)56-53(51)42-32-30-37(31-33-42)44-34-45(49-28-14-24-38-16-10-12-26-47(38)49)36-46(35-44)50-29-15-25-39-17-11-13-27-48(39)50;1-33(2)34(3,4)39-35(38-33)28-22-20-26(21-23-28)31-29(24-14-8-5-9-15-24)30(25-16-10-6-11-17-25)36-32(37-31)27-18-12-7-13-19-27;27-22-16-20(25-13-5-9-18-7-1-3-11-23(18)25)15-21(17-22)26-14-6-10-19-8-2-4-12-24(19)26/h1-36H;5-23H,1-4H3;1-17H
InChIKeyODTFFNHVBXGUQE-UHFFFAOYSA-N
MW1632.67 g/mol
LogP29.99
Rot. Bonds14

About 1-(3-bromo-5-naphthalen-1-ylphenyl)naphthalene;4-[4-(3,5-dinaphthalen-1-ylphenyl)phenyl]-2,5,6-triphenylpyrimidine;2,4,5-triphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine

1-(3-bromo-5-naphthalen-1-ylphenyl)naphthalene;4-[4-(3,5-dinaphthalen-1-ylphenyl)phenyl]-2,5,6-triphenylpyrimidine;2,4,5-triphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine (PubChem CID 159964467) has the molecular formula C114H84BBrN4O2 and a molecular weight of 1632.67 g/mol. Its IUPAC name is 1-(3-bromo-5-naphthalen-1-ylphenyl)naphthalene;4-[4-(3,5-dinaphthalen-1-ylphenyl)phenyl]-2,5,6-triphenylpyrimidine;2,4,5-triphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine.

Molecular Properties

Compound Name1-(3-bromo-5-naphthalen-1-ylphenyl)naphthalene;4-[4-(3,5-dinaphthalen-1-ylphenyl)phenyl]-2,5,6-triphenylpyrimidine;2,4,5-triphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
PubChem CID159964467
Molecular FormulaC114H84BBrN4O2
Molecular Weight1632.67 g/mol
Exact Mass1630.59
IUPAC Name1-(3-bromo-5-naphthalen-1-ylphenyl)naphthalene;4-[4-(3,5-dinaphthalen-1-ylphenyl)phenyl]-2,5,6-triphenylpyrimidine;2,4,5-triphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
SMILESBrc1cc(-c2cccc3ccccc23)cc(-c2cccc3ccccc23)c1.CC1(C)OB(c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)c3-c3ccccc3)cc2)OC1(C)C.c1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)c(-c3ccc(-c4cc(-c5cccc6ccccc56)cc(-c5cccc6ccccc56)c4)cc3)n2)cc1
InChIInChI=1S/C54H36N2.C34H31BN2O2.C26H17Br/c1-4-18-40(19-5-1)51-52(41-20-6-2-7-21-41)55-54(43-22-8-3-9-23-43)56-53(51)42-32-30-37(31-33-42)44-34-45(49-28-14-24-38-16-10-12-26-47(38)49)36-46(35-44)50-29-15-25-39-17-11-13-27-48(39)50;1-33(2)34(3,4)39-35(38-33)28-22-20-26(21-23-28)31-29(24-14-8-5-9-15-24)30(25-16-10-6-11-17-25)36-32(37-31)27-18-12-7-13-19-27;27-22-16-20(25-13-5-9-18-7-1-3-11-23(18)25)15-21(17-22)26-14-6-10-19-8-2-4-12-24(19)26/h1-36H;5-23H,1-4H3;1-17H
InChIKeyODTFFNHVBXGUQE-UHFFFAOYSA-N
XLogP29.99
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms122
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001632.67
LogP ≤ 529.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(3-bromo-5-naphthalen-1-ylphenyl)naphthalene;4-[4-(3,5-dinaphthalen-1-ylphenyl)phenyl]-2,5,6-triphenylpyrimidine;2,4,5-triphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine with MolForge

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Related Compounds

2-Bromo-9,9-difluorofluorene;4-[4-(9,9-difluorofluoren-2-yl)phenyl]-2,6-diphenylpyrimidine;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
CID 161525609
4-(10-Bromo-anthracen-9-yl)-2,6-diphenyl-pyrimidine
CID 23088537
4-(10-Bromoanthracen-9-yl)-6-naphthalen-1-yl-2-phenylpyrimidine
CID 23088561
4-[3-Bromo-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,6-diphenylpyrimidine
CID 58943372
2-[4-(3-Bromophenyl)phenyl]-4,6-dinaphthalen-1-ylpyrimidine
CID 58971469
4-(4-Bromophenyl)-6-phenanthren-9-yl-2-phenylpyrimidine
CID 58971501
5-[9,10-Diphenyl-6-(2,4,6-triphenylpyrimidin-5-yl)anthracen-2-yl]-2,4,6-triphenylpyrimidine
CID 59722090
5-[4-[9,10-Diphenyl-6-[4-(2,4,6-triphenylpyrimidin-5-yl)phenyl]anthracen-2-yl]phenyl]-2,4,6-triphenylpyrimidine
CID 59722233
2-(3,5-Dibromophenyl)-4,6-dinaphthalen-2-ylpyrimidine
CID 67984258
2-(3,5-Dibromophenyl)-4-(2-naphthyl)-6-p-tolylpyrimidine
CID 67984515
CID 88583138
CID 88583138
2-(3-Bromo-5-phenanthren-9-ylphenyl)-4,6-diphenylpyrimidine
CID 88866073

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-naphthalen-1-ylphenyl)naphthalene;4-[4-(3,5-dinaphthalen-1-ylphenyl)phenyl]-2,5,6-triphenylpyrimidine;2,4,5-triphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine?
The IUPAC name of 1-(3-bromo-5-naphthalen-1-ylphenyl)naphthalene;4-[4-(3,5-dinaphthalen-1-ylphenyl)phenyl]-2,5,6-triphenylpyrimidine;2,4,5-triphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine (CID 159964467) is 1-(3-bromo-5-naphthalen-1-ylphenyl)naphthalene;4-[4-(3,5-dinaphthalen-1-ylphenyl)phenyl]-2,5,6-triphenylpyrimidine;2,4,5-triphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine.
What is the SMILES notation for 1-(3-bromo-5-naphthalen-1-ylphenyl)naphthalene;4-[4-(3,5-dinaphthalen-1-ylphenyl)phenyl]-2,5,6-triphenylpyrimidine;2,4,5-triphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine?
The canonical SMILES for 1-(3-bromo-5-naphthalen-1-ylphenyl)naphthalene;4-[4-(3,5-dinaphthalen-1-ylphenyl)phenyl]-2,5,6-triphenylpyrimidine;2,4,5-triphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine is Brc1cc(-c2cccc3ccccc23)cc(-c2cccc3ccccc23)c1.CC1(C)OB(c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)c3-c3ccccc3)cc2)OC1(C)C.c1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)c(-c3ccc(-c4cc(-c5cccc6ccccc56)cc(-c5cccc6ccccc56)c4)cc3)n2)cc1.
What is the InChIKey of 1-(3-bromo-5-naphthalen-1-ylphenyl)naphthalene;4-[4-(3,5-dinaphthalen-1-ylphenyl)phenyl]-2,5,6-triphenylpyrimidine;2,4,5-triphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine?
The InChIKey is ODTFFNHVBXGUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36N2.C34H31BN2O2.C26H17Br/c1-4-18-40(19-5-1)51-52(41-20-6-2-7-21-41)55-54(43-22-8-3-9-23-43)56-53(51)42-32-30-37(31-33-42)44-34-45(49-28-14-24-38-16-10-12-26-47(38)49)36-46(35-44)50-29-15-25-39-17-11-13-27-48(39)50;1-33(2)34(3,4)39-35(38-33)28-22-20-26(21-23-28)31-29(24-14-8-5-9-15-24)30(25-16-10-6-11-17-25)36-32(37-31)27-18-12-7-13-19-27;27-22-16-20(25-13-5-9-18-7-1-3-11-23(18)25)15-21(17-22)26-14-6-10-19-8-2-4-12-24(19)26/h1-36H;5-23H,1-4H3;1-17H.
What are the key properties of 1-(3-bromo-5-naphthalen-1-ylphenyl)naphthalene;4-[4-(3,5-dinaphthalen-1-ylphenyl)phenyl]-2,5,6-triphenylpyrimidine;2,4,5-triphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine?
1-(3-bromo-5-naphthalen-1-ylphenyl)naphthalene;4-[4-(3,5-dinaphthalen-1-ylphenyl)phenyl]-2,5,6-triphenylpyrimidine;2,4,5-triphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine has a molecular weight of 1632.67 g/mol, XLogP of 29.99, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-naphthalen-1-ylphenyl)naphthalene;4-[4-(3,5-dinaphthalen-1-ylphenyl)phenyl]-2,5,6-triphenylpyrimidine;2,4,5-triphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine is sourced from PubChem (CID 159964467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).