2-bromo-1,10-phenanthroline;2-(7-pyrimidin-2-yltriphenylen-2-yl)-1,10-phenanthroline;2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triphenylen-2-yl]pyrimidine

C74H52BBrN8O2 — CID 158274480

IUPAC2-bromo-1,10-phenanthroline;2-(7-pyrimidin-2-yltriphenylen-2-yl)-1,10-phenanthroline;2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triphenylen-2-yl]pyrimidine
SMILESBrc1ccc2ccc3cccnc3c2n1.CC1(C)OB(c2ccc3c4ccc(-c5ncccn5)cc4c4ccccc4c3c2)OC1(C)C.c1cnc(-c2ccc3c4ccc(-c5ccc6ccc7cccnc7c6n5)cc4c4ccccc4c3c2)nc1
InChIInChI=1S/C34H20N4.C28H25BN2O2.C12H7BrN2/c1-2-7-26-25(6-1)29-19-23(31-15-12-22-9-8-21-5-3-16-35-32(21)33(22)38-31)10-13-27(29)28-14-11-24(20-30(26)28)34-36-17-4-18-37-34;1-27(2)28(3,4)33-29(32-27)19-11-13-23-22-12-10-18(26-30-14-7-15-31-26)16-24(22)20-8-5-6-9-21(20)25(23)17-19;13-10-6-5-9-4-3-8-2-1-7-14-11(8)12(9)15-10/h1-20H;5-17H,1-4H3;1-7H
InChIKeyGJLAUCNWSISHFB-UHFFFAOYSA-N
MW1176.00 g/mol
LogP17.81
Rot. Bonds4

About 2-bromo-1,10-phenanthroline;2-(7-pyrimidin-2-yltriphenylen-2-yl)-1,10-phenanthroline;2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triphenylen-2-yl]pyrimidine

2-bromo-1,10-phenanthroline;2-(7-pyrimidin-2-yltriphenylen-2-yl)-1,10-phenanthroline;2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triphenylen-2-yl]pyrimidine (PubChem CID 158274480) has the molecular formula C74H52BBrN8O2 and a molecular weight of 1176.00 g/mol. Its IUPAC name is 2-bromo-1,10-phenanthroline;2-(7-pyrimidin-2-yltriphenylen-2-yl)-1,10-phenanthroline;2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triphenylen-2-yl]pyrimidine.

Molecular Properties

Compound Name2-bromo-1,10-phenanthroline;2-(7-pyrimidin-2-yltriphenylen-2-yl)-1,10-phenanthroline;2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triphenylen-2-yl]pyrimidine
PubChem CID158274480
Molecular FormulaC74H52BBrN8O2
Molecular Weight1176.00 g/mol
Exact Mass1174.35
IUPAC Name2-bromo-1,10-phenanthroline;2-(7-pyrimidin-2-yltriphenylen-2-yl)-1,10-phenanthroline;2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triphenylen-2-yl]pyrimidine
SMILESBrc1ccc2ccc3cccnc3c2n1.CC1(C)OB(c2ccc3c4ccc(-c5ncccn5)cc4c4ccccc4c3c2)OC1(C)C.c1cnc(-c2ccc3c4ccc(-c5ccc6ccc7cccnc7c6n5)cc4c4ccccc4c3c2)nc1
InChIInChI=1S/C34H20N4.C28H25BN2O2.C12H7BrN2/c1-2-7-26-25(6-1)29-19-23(31-15-12-22-9-8-21-5-3-16-35-32(21)33(22)38-31)10-13-27(29)28-14-11-24(20-30(26)28)34-36-17-4-18-37-34;1-27(2)28(3,4)33-29(32-27)19-11-13-23-22-12-10-18(26-30-14-7-15-31-26)16-24(22)20-8-5-6-9-21(20)25(23)17-19;13-10-6-5-9-4-3-8-2-1-7-14-11(8)12(9)15-10/h1-20H;5-17H,1-4H3;1-7H
InChIKeyGJLAUCNWSISHFB-UHFFFAOYSA-N
XLogP17.81
TPSA121.58 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001176.00
LogP ≤ 517.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-[3-[6-(3-Benzo[h]quinolin-2-ylphenyl)-2-(4-fluorophenyl)-5-methylpyrimidin-4-yl]phenyl]-1,10-phenanthroline
CID 137484653
3-[2,6-Difluoro-4-[4-[3-fluoro-5-iodo-4-(1,10-phenanthrolin-3-yl)phenyl]-6-naphthalen-2-ylpyrimidin-2-yl]phenyl]-1,10-phenanthroline
CID 155085131
2-[3-(2,4-Dipyridin-2-ylquinazolin-5-yl)phenyl]-9-fluoro-1,10-phenanthroline
CID 176785093
2-[4-[9-[4-(1,10-Phenanthrolin-2-yl)phenyl]-2,7-di(pyrimidin-5-yl)fluoren-9-yl]phenyl]-1,10-phenanthroline
CID 57574226
2-[3-[9-[3-(1,10-Phenanthrolin-2-yl)phenyl]-2,7-di(pyrimidin-5-yl)fluoren-9-yl]phenyl]-1,10-phenanthroline
CID 57574315
4-[1-Methyl-4-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)pyrrol-2-yl]-2,7,9-triphenylpyrido[3,2-h]quinazoline
CID 58049666
4-[5-[6-(3-Isocyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-3-pyridinyl]-2-pyridinyl]-2,7,9-triphenylpyrido[3,2-h]quinazoline
CID 58049687
2,7,9-Triphenyl-4-[5-[6-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)-3-pyridinyl]-2-pyridinyl]pyrido[3,2-h]quinazoline
CID 58049704
4-[4-(3-Isocyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-1-methylpyrrol-2-yl]-2,7,9-triphenylpyrido[3,2-h]quinazoline
CID 58049714
5-[6-[4-(1-Phenylbenzimidazol-2-yl)naphthalen-1-yl]-2-pyridin-3-ylpyrimidin-4-yl]-1,10-phenanthroline
CID 58480025
2-[4-(7,12-Diphenylbenzo[k]fluoranthen-3-yl)phenyl]-9-pyrimidin-2-yl-1,10-phenanthroline
CID 68189147
2,9-Bis(4-phenylphenyl)-4,7-bis(4-pyrimidin-2-ylphenyl)-1,10-phenanthroline
CID 68745888

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1,10-phenanthroline;2-(7-pyrimidin-2-yltriphenylen-2-yl)-1,10-phenanthroline;2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triphenylen-2-yl]pyrimidine?
The IUPAC name of 2-bromo-1,10-phenanthroline;2-(7-pyrimidin-2-yltriphenylen-2-yl)-1,10-phenanthroline;2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triphenylen-2-yl]pyrimidine (CID 158274480) is 2-bromo-1,10-phenanthroline;2-(7-pyrimidin-2-yltriphenylen-2-yl)-1,10-phenanthroline;2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triphenylen-2-yl]pyrimidine.
What is the SMILES notation for 2-bromo-1,10-phenanthroline;2-(7-pyrimidin-2-yltriphenylen-2-yl)-1,10-phenanthroline;2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triphenylen-2-yl]pyrimidine?
The canonical SMILES for 2-bromo-1,10-phenanthroline;2-(7-pyrimidin-2-yltriphenylen-2-yl)-1,10-phenanthroline;2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triphenylen-2-yl]pyrimidine is Brc1ccc2ccc3cccnc3c2n1.CC1(C)OB(c2ccc3c4ccc(-c5ncccn5)cc4c4ccccc4c3c2)OC1(C)C.c1cnc(-c2ccc3c4ccc(-c5ccc6ccc7cccnc7c6n5)cc4c4ccccc4c3c2)nc1.
What is the InChIKey of 2-bromo-1,10-phenanthroline;2-(7-pyrimidin-2-yltriphenylen-2-yl)-1,10-phenanthroline;2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triphenylen-2-yl]pyrimidine?
The InChIKey is GJLAUCNWSISHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H20N4.C28H25BN2O2.C12H7BrN2/c1-2-7-26-25(6-1)29-19-23(31-15-12-22-9-8-21-5-3-16-35-32(21)33(22)38-31)10-13-27(29)28-14-11-24(20-30(26)28)34-36-17-4-18-37-34;1-27(2)28(3,4)33-29(32-27)19-11-13-23-22-12-10-18(26-30-14-7-15-31-26)16-24(22)20-8-5-6-9-21(20)25(23)17-19;13-10-6-5-9-4-3-8-2-1-7-14-11(8)12(9)15-10/h1-20H;5-17H,1-4H3;1-7H.
What are the key properties of 2-bromo-1,10-phenanthroline;2-(7-pyrimidin-2-yltriphenylen-2-yl)-1,10-phenanthroline;2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triphenylen-2-yl]pyrimidine?
2-bromo-1,10-phenanthroline;2-(7-pyrimidin-2-yltriphenylen-2-yl)-1,10-phenanthroline;2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triphenylen-2-yl]pyrimidine has a molecular weight of 1176.00 g/mol, XLogP of 17.81, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1,10-phenanthroline;2-(7-pyrimidin-2-yltriphenylen-2-yl)-1,10-phenanthroline;2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triphenylen-2-yl]pyrimidine is sourced from PubChem (CID 158274480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).