2-(4-bromonaphthalen-1-yl)-1,10-phenanthroline;2-[4-(4-pyrimidin-2-ylnaphthalen-1-yl)naphthalen-1-yl]-1,10-phenanthroline;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]pyrimidine

C78H56BBrN8O2 — CID 159658024

IUPAC2-(4-bromonaphthalen-1-yl)-1,10-phenanthroline;2-[4-(4-pyrimidin-2-ylnaphthalen-1-yl)naphthalen-1-yl]-1,10-phenanthroline;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]pyrimidine
SMILESBrc1ccc(-c2ccc3ccc4cccnc4c3n2)c2ccccc12.CC1(C)OB(c2ccc(-c3ncccn3)c3ccccc23)OC1(C)C.c1cnc(-c2ccc(-c3ccc(-c4ccc5ccc6cccnc6c5n4)c4ccccc34)c3ccccc23)nc1
InChIInChI=1S/C36H22N4.C22H13BrN2.C20H21BN2O2/c1-3-10-27-25(8-1)29(30-16-18-32(36-38-21-6-22-39-36)28-11-4-2-9-26(28)30)15-17-31(27)33-19-14-24-13-12-23-7-5-20-37-34(23)35(24)40-33;23-19-11-10-18(16-5-1-2-6-17(16)19)20-12-9-15-8-7-14-4-3-13-24-21(14)22(15)25-20;1-19(2)20(3,4)25-21(24-19)17-11-10-16(18-22-12-7-13-23-18)14-8-5-6-9-15(14)17/h1-22H;1-13H;5-13H,1-4H3
InChIKeyMSKRDRGAKVYHPC-UHFFFAOYSA-N
MW1228.08 g/mol
LogP18.84
Rot. Bonds6

About 2-(4-bromonaphthalen-1-yl)-1,10-phenanthroline;2-[4-(4-pyrimidin-2-ylnaphthalen-1-yl)naphthalen-1-yl]-1,10-phenanthroline;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]pyrimidine

2-(4-bromonaphthalen-1-yl)-1,10-phenanthroline;2-[4-(4-pyrimidin-2-ylnaphthalen-1-yl)naphthalen-1-yl]-1,10-phenanthroline;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]pyrimidine (PubChem CID 159658024) has the molecular formula C78H56BBrN8O2 and a molecular weight of 1228.08 g/mol. Its IUPAC name is 2-(4-bromonaphthalen-1-yl)-1,10-phenanthroline;2-[4-(4-pyrimidin-2-ylnaphthalen-1-yl)naphthalen-1-yl]-1,10-phenanthroline;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]pyrimidine.

Molecular Properties

Compound Name2-(4-bromonaphthalen-1-yl)-1,10-phenanthroline;2-[4-(4-pyrimidin-2-ylnaphthalen-1-yl)naphthalen-1-yl]-1,10-phenanthroline;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]pyrimidine
PubChem CID159658024
Molecular FormulaC78H56BBrN8O2
Molecular Weight1228.08 g/mol
Exact Mass1226.38
IUPAC Name2-(4-bromonaphthalen-1-yl)-1,10-phenanthroline;2-[4-(4-pyrimidin-2-ylnaphthalen-1-yl)naphthalen-1-yl]-1,10-phenanthroline;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]pyrimidine
SMILESBrc1ccc(-c2ccc3ccc4cccnc4c3n2)c2ccccc12.CC1(C)OB(c2ccc(-c3ncccn3)c3ccccc23)OC1(C)C.c1cnc(-c2ccc(-c3ccc(-c4ccc5ccc6cccnc6c5n4)c4ccccc34)c3ccccc23)nc1
InChIInChI=1S/C36H22N4.C22H13BrN2.C20H21BN2O2/c1-3-10-27-25(8-1)29(30-16-18-32(36-38-21-6-22-39-36)28-11-4-2-9-26(28)30)15-17-31(27)33-19-14-24-13-12-23-7-5-20-37-34(23)35(24)40-33;23-19-11-10-18(16-5-1-2-6-17(16)19)20-12-9-15-8-7-14-4-3-13-24-21(14)22(15)25-20;1-19(2)20(3,4)25-21(24-19)17-11-10-16(18-22-12-7-13-23-18)14-8-5-6-9-15(14)17/h1-22H;1-13H;5-13H,1-4H3
InChIKeyMSKRDRGAKVYHPC-UHFFFAOYSA-N
XLogP18.84
TPSA121.58 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001228.08
LogP ≤ 518.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-(4-bromonaphthalen-1-yl)-1,10-phenanthroline;2-[4-(4-pyrimidin-2-ylnaphthalen-1-yl)naphthalen-1-yl]-1,10-phenanthroline;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]pyrimidine with MolForge

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Related Compounds

2-[4-[3-(4,6-Dinaphthalen-2-ylpyrimidin-2-yl)-5-[4-(1,10-phenanthrolin-2-yl)phenyl]phenyl]phenyl]-1,10-phenanthroline
CID 88542412
2-[4-(4-Methyl-2,5-dioctylphenyl)-6-[4-[4-[6-[3-(4-methylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-2,5-dioctylphenyl]pyrimidin-2-yl]-1,10-phenanthroline
CID 118345622
2-[4-(4-Methyl-2,5-dioctylphenyl)-6-[4-[6-[3-(4-methylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]pyrimidin-2-yl]-1,10-phenanthroline
CID 118345820
5-[4-[3-[3-[6-[3-[3-[4-(1,10-Phenanthrolin-5-yl)phenyl]phenyl]phenyl]-2-phenylpyrimidin-4-yl]phenyl]phenyl]phenyl]-1,10-phenanthroline
CID 121311732
4-Naphthalen-2-yl-2-(4-quinolin-3-ylphenyl)benzo[h]quinazoline;4-naphthalen-1-yl-2,7,9-triphenylpyrido[3,2-h]quinazoline
CID 121408601
5-[7-[5-(1,10-Phenanthrolin-2-yl)pyrimidin-2-yl]triphenylen-2-yl]-2-(5-triphenylen-2-ylpyrimidin-2-yl)-1,10-phenanthroline
CID 129175009
6-[7-[5-(1,10-Phenanthrolin-2-yl)pyrimidin-2-yl]triphenylen-2-yl]-2-(5-triphenylen-2-ylpyrimidin-2-yl)-1,10-phenanthroline
CID 129175145
4-[3-Bromo-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthroline
CID 129200719
4-Naphthalen-1-yl-7-[4-[4-naphthalen-2-yl-2-(4-quinolin-3-ylphenyl)benzo[h]quinolin-9-yl]phenyl]-2,9-diphenylpyrido[3,2-h]quinazoline
CID 129259265
5-[4-[3-[3-[6-[3-[3-[4-(1,9-Phenanthrolin-5-yl)phenyl]phenyl]phenyl]-2-phenylpyrimidin-4-yl]phenyl]phenyl]phenyl]-1,10-phenanthroline
CID 130287672
2-[3-Bromo-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline
CID 132030175
2-[3-Bromo-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,10-phenanthroline
CID 132030213

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromonaphthalen-1-yl)-1,10-phenanthroline;2-[4-(4-pyrimidin-2-ylnaphthalen-1-yl)naphthalen-1-yl]-1,10-phenanthroline;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]pyrimidine?
The IUPAC name of 2-(4-bromonaphthalen-1-yl)-1,10-phenanthroline;2-[4-(4-pyrimidin-2-ylnaphthalen-1-yl)naphthalen-1-yl]-1,10-phenanthroline;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]pyrimidine (CID 159658024) is 2-(4-bromonaphthalen-1-yl)-1,10-phenanthroline;2-[4-(4-pyrimidin-2-ylnaphthalen-1-yl)naphthalen-1-yl]-1,10-phenanthroline;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]pyrimidine.
What is the SMILES notation for 2-(4-bromonaphthalen-1-yl)-1,10-phenanthroline;2-[4-(4-pyrimidin-2-ylnaphthalen-1-yl)naphthalen-1-yl]-1,10-phenanthroline;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]pyrimidine?
The canonical SMILES for 2-(4-bromonaphthalen-1-yl)-1,10-phenanthroline;2-[4-(4-pyrimidin-2-ylnaphthalen-1-yl)naphthalen-1-yl]-1,10-phenanthroline;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]pyrimidine is Brc1ccc(-c2ccc3ccc4cccnc4c3n2)c2ccccc12.CC1(C)OB(c2ccc(-c3ncccn3)c3ccccc23)OC1(C)C.c1cnc(-c2ccc(-c3ccc(-c4ccc5ccc6cccnc6c5n4)c4ccccc34)c3ccccc23)nc1.
What is the InChIKey of 2-(4-bromonaphthalen-1-yl)-1,10-phenanthroline;2-[4-(4-pyrimidin-2-ylnaphthalen-1-yl)naphthalen-1-yl]-1,10-phenanthroline;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]pyrimidine?
The InChIKey is MSKRDRGAKVYHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22N4.C22H13BrN2.C20H21BN2O2/c1-3-10-27-25(8-1)29(30-16-18-32(36-38-21-6-22-39-36)28-11-4-2-9-26(28)30)15-17-31(27)33-19-14-24-13-12-23-7-5-20-37-34(23)35(24)40-33;23-19-11-10-18(16-5-1-2-6-17(16)19)20-12-9-15-8-7-14-4-3-13-24-21(14)22(15)25-20;1-19(2)20(3,4)25-21(24-19)17-11-10-16(18-22-12-7-13-23-18)14-8-5-6-9-15(14)17/h1-22H;1-13H;5-13H,1-4H3.
What are the key properties of 2-(4-bromonaphthalen-1-yl)-1,10-phenanthroline;2-[4-(4-pyrimidin-2-ylnaphthalen-1-yl)naphthalen-1-yl]-1,10-phenanthroline;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]pyrimidine?
2-(4-bromonaphthalen-1-yl)-1,10-phenanthroline;2-[4-(4-pyrimidin-2-ylnaphthalen-1-yl)naphthalen-1-yl]-1,10-phenanthroline;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]pyrimidine has a molecular weight of 1228.08 g/mol, XLogP of 18.84, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromonaphthalen-1-yl)-1,10-phenanthroline;2-[4-(4-pyrimidin-2-ylnaphthalen-1-yl)naphthalen-1-yl]-1,10-phenanthroline;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]pyrimidine is sourced from PubChem (CID 159658024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).