8-(4-bromophenyl)quinoline;8-[4-[4-(2,5,6-triphenylpyrimidin-4-yl)phenyl]phenyl]quinoline;2,4,5-triphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine

C92H70BBrN6O2 — CID 157104554

IUPAC8-(4-bromophenyl)quinoline;8-[4-[4-(2,5,6-triphenylpyrimidin-4-yl)phenyl]phenyl]quinoline;2,4,5-triphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
SMILESBrc1ccc(-c2cccc3cccnc23)cc1.CC1(C)OB(c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)c3-c3ccccc3)cc2)OC1(C)C.c1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)c(-c3ccc(-c4ccc(-c5cccc6cccnc56)cc4)cc3)n2)cc1
InChIInChI=1S/C43H29N3.C34H31BN2O2.C15H10BrN/c1-4-12-33(13-5-1)39-41(35-14-6-2-7-15-35)45-43(37-16-8-3-9-17-37)46-42(39)36-27-23-31(24-28-36)30-21-25-32(26-22-30)38-20-10-18-34-19-11-29-44-40(34)38;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;16-13-8-6-11(7-9-13)14-5-1-3-12-4-2-10-17-15(12)14/h1-29H;5-23H,1-4H3;1-10H
InChIKeyAGDOUYFTPUOSHZ-UHFFFAOYSA-N
MW1382.33 g/mol
LogP23.13
Rot. Bonds12

About 8-(4-bromophenyl)quinoline;8-[4-[4-(2,5,6-triphenylpyrimidin-4-yl)phenyl]phenyl]quinoline;2,4,5-triphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine

8-(4-bromophenyl)quinoline;8-[4-[4-(2,5,6-triphenylpyrimidin-4-yl)phenyl]phenyl]quinoline;2,4,5-triphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine (PubChem CID 157104554) has the molecular formula C92H70BBrN6O2 and a molecular weight of 1382.33 g/mol. Its IUPAC name is 8-(4-bromophenyl)quinoline;8-[4-[4-(2,5,6-triphenylpyrimidin-4-yl)phenyl]phenyl]quinoline;2,4,5-triphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine.

Molecular Properties

Compound Name8-(4-bromophenyl)quinoline;8-[4-[4-(2,5,6-triphenylpyrimidin-4-yl)phenyl]phenyl]quinoline;2,4,5-triphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
PubChem CID157104554
Molecular FormulaC92H70BBrN6O2
Molecular Weight1382.33 g/mol
Exact Mass1380.48
IUPAC Name8-(4-bromophenyl)quinoline;8-[4-[4-(2,5,6-triphenylpyrimidin-4-yl)phenyl]phenyl]quinoline;2,4,5-triphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
SMILESBrc1ccc(-c2cccc3cccnc23)cc1.CC1(C)OB(c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)c3-c3ccccc3)cc2)OC1(C)C.c1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)c(-c3ccc(-c4ccc(-c5cccc6cccnc56)cc4)cc3)n2)cc1
InChIInChI=1S/C43H29N3.C34H31BN2O2.C15H10BrN/c1-4-12-33(13-5-1)39-41(35-14-6-2-7-15-35)45-43(37-16-8-3-9-17-37)46-42(39)36-27-23-31(24-28-36)30-21-25-32(26-22-30)38-20-10-18-34-19-11-29-44-40(34)38;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;16-13-8-6-11(7-9-13)14-5-1-3-12-4-2-10-17-15(12)14/h1-29H;5-23H,1-4H3;1-10H
InChIKeyAGDOUYFTPUOSHZ-UHFFFAOYSA-N
XLogP23.13
TPSA95.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms102
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001382.33
LogP ≤ 523.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 8-(4-bromophenyl)quinoline;8-[4-[4-(2,5,6-triphenylpyrimidin-4-yl)phenyl]phenyl]quinoline;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

CID 139094686
CID 139094686
4-[4-[4-(10-Naphthalen-1-ylanthracen-9-yl)-6-(4-quinolin-4-ylphenyl)pyrimidin-2-yl]phenyl]quinoline
CID 58322591
3-[4-[4-(10-Naphthalen-1-ylanthracen-9-yl)-6-(4-quinolin-3-ylphenyl)pyrimidin-2-yl]phenyl]quinoline
CID 58322593
8-[4-[4-(10-Phenylanthracen-9-yl)-6-(4-quinolin-8-ylphenyl)pyrimidin-2-yl]phenyl]quinoline
CID 58322601
3-[4-[4-(10-Naphthalen-2-ylanthracen-9-yl)-6-(4-quinolin-3-ylphenyl)pyrimidin-2-yl]phenyl]quinoline
CID 58322610
8-[4-[4-(10-Naphthalen-2-ylanthracen-9-yl)-6-(4-quinolin-8-ylphenyl)pyrimidin-2-yl]phenyl]quinoline
CID 58322624
4-[4-[4-(10-Naphthalen-2-ylanthracen-9-yl)-6-(4-quinolin-4-ylphenyl)pyrimidin-2-yl]phenyl]quinoline
CID 58322633
4-[4-[4-(10-Phenylanthracen-9-yl)-6-(4-quinolin-4-ylphenyl)pyrimidin-2-yl]phenyl]quinoline
CID 58322640
6-[4-[4-Phenyl-6-(4-quinolin-6-ylphenyl)pyrimidin-2-yl]phenyl]quinoline
CID 58322643
3-[4-[4-(10-Phenylanthracen-9-yl)-6-(4-quinolin-3-ylphenyl)pyrimidin-2-yl]phenyl]quinoline
CID 58322645
8-[4-[4-Phenyl-6-(4-quinolin-8-ylphenyl)pyrimidin-2-yl]phenyl]quinoline
CID 58322654
8-[4-[4-(10b,10c-Dihydropyren-1-yl)-6-(4-quinolin-8-ylphenyl)pyrimidin-2-yl]phenyl]quinoline
CID 58322662

Frequently Asked Questions

What is the IUPAC name of 8-(4-bromophenyl)quinoline;8-[4-[4-(2,5,6-triphenylpyrimidin-4-yl)phenyl]phenyl]quinoline;2,4,5-triphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine?
The IUPAC name of 8-(4-bromophenyl)quinoline;8-[4-[4-(2,5,6-triphenylpyrimidin-4-yl)phenyl]phenyl]quinoline;2,4,5-triphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine (CID 157104554) is 8-(4-bromophenyl)quinoline;8-[4-[4-(2,5,6-triphenylpyrimidin-4-yl)phenyl]phenyl]quinoline;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 8-(4-bromophenyl)quinoline;8-[4-[4-(2,5,6-triphenylpyrimidin-4-yl)phenyl]phenyl]quinoline;2,4,5-triphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine?
The canonical SMILES for 8-(4-bromophenyl)quinoline;8-[4-[4-(2,5,6-triphenylpyrimidin-4-yl)phenyl]phenyl]quinoline;2,4,5-triphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine is Brc1ccc(-c2cccc3cccnc23)cc1.CC1(C)OB(c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)c3-c3ccccc3)cc2)OC1(C)C.c1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)c(-c3ccc(-c4ccc(-c5cccc6cccnc56)cc4)cc3)n2)cc1.
What is the InChIKey of 8-(4-bromophenyl)quinoline;8-[4-[4-(2,5,6-triphenylpyrimidin-4-yl)phenyl]phenyl]quinoline;2,4,5-triphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine?
The InChIKey is AGDOUYFTPUOSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H29N3.C34H31BN2O2.C15H10BrN/c1-4-12-33(13-5-1)39-41(35-14-6-2-7-15-35)45-43(37-16-8-3-9-17-37)46-42(39)36-27-23-31(24-28-36)30-21-25-32(26-22-30)38-20-10-18-34-19-11-29-44-40(34)38;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;16-13-8-6-11(7-9-13)14-5-1-3-12-4-2-10-17-15(12)14/h1-29H;5-23H,1-4H3;1-10H.
What are the key properties of 8-(4-bromophenyl)quinoline;8-[4-[4-(2,5,6-triphenylpyrimidin-4-yl)phenyl]phenyl]quinoline;2,4,5-triphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine?
8-(4-bromophenyl)quinoline;8-[4-[4-(2,5,6-triphenylpyrimidin-4-yl)phenyl]phenyl]quinoline;2,4,5-triphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine has a molecular weight of 1382.33 g/mol, XLogP of 23.13, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-bromophenyl)quinoline;8-[4-[4-(2,5,6-triphenylpyrimidin-4-yl)phenyl]phenyl]quinoline;2,4,5-triphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine is sourced from PubChem (CID 157104554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).