2-[10-(6-bromoquinolin-2-yl)anthracen-9-yl]-1,10-phenanthroline

C35H20BrN3 — CID 129208162

IUPAC2-[10-(6-bromoquinolin-2-yl)anthracen-9-yl]-1,10-phenanthroline
SMILESBrc1ccc2nc(-c3c4ccccc4c(-c4ccc5ccc6cccnc6c5n4)c4ccccc34)ccc2c1
InChIInChI=1S/C35H20BrN3/c36-24-15-18-29-23(20-24)14-17-30(38-29)32-25-7-1-3-9-27(25)33(28-10-4-2-8-26(28)32)31-16-13-22-12-11-21-6-5-19-37-34(21)35(22)39-31/h1-20H
InChIKeyQMMKDTHASPOZIQ-UHFFFAOYSA-N
MW562.47 g/mol
LogP9.73
Rot. Bonds2

About 2-[10-(6-bromoquinolin-2-yl)anthracen-9-yl]-1,10-phenanthroline

2-[10-(6-bromoquinolin-2-yl)anthracen-9-yl]-1,10-phenanthroline (PubChem CID 129208162) has the molecular formula C35H20BrN3 and a molecular weight of 562.47 g/mol. Its IUPAC name is 2-[10-(6-bromoquinolin-2-yl)anthracen-9-yl]-1,10-phenanthroline.

Molecular Properties

Compound Name2-[10-(6-bromoquinolin-2-yl)anthracen-9-yl]-1,10-phenanthroline
PubChem CID129208162
Molecular FormulaC35H20BrN3
Molecular Weight562.47 g/mol
Exact Mass561.08
IUPAC Name2-[10-(6-bromoquinolin-2-yl)anthracen-9-yl]-1,10-phenanthroline
SMILESBrc1ccc2nc(-c3c4ccccc4c(-c4ccc5ccc6cccnc6c5n4)c4ccccc34)ccc2c1
InChIInChI=1S/C35H20BrN3/c36-24-15-18-29-23(20-24)14-17-30(38-29)32-25-7-1-3-9-27(25)33(28-10-4-2-8-26(28)32)31-16-13-22-12-11-21-6-5-19-37-34(21)35(22)39-31/h1-20H
InChIKeyQMMKDTHASPOZIQ-UHFFFAOYSA-N
XLogP9.73
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.47
LogP ≤ 59.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4,7-Diphenyl-1,10-phenanthroline
CID 72812
1,10-Phenanthroline, 5-bromo-
CID 148335
5-Phenyl-1,10-phenanthroline
CID 80258
2-Bromo-1,10-phenanthroline
CID 12830247
Dichlororuthenium--4,7-diphenyl-1,10-phenanthroline (1/3)
CID 11980975
3-(4-Methylpiperazin-1-yl)-5-(naphthalen-2-yl)quinoline
CID 52937011
5,10-Bis(4-methylpiperazin-1-yl)-15,18,22-triazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8(13),9,11,14,16(21),17,19-undecaene
CID 166629241
(1R,8S,10S)-3-bromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-(quinolin-4-ylmethyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
CID 118718011
2-(2-Quinoxalin-2-ylethyl)-1,10-phenanthroline
CID 70114529
2-(2-Quinolin-2-ylethyl)-1,10-phenanthroline
CID 70116349
3-Bromo-1,10-phenanthroline
CID 10887632
tris(4,7-diphenyl-1,10-phenanthroline)-rhodium (III)
CID 11979749

Frequently Asked Questions

What is the IUPAC name of 2-[10-(6-bromoquinolin-2-yl)anthracen-9-yl]-1,10-phenanthroline?
The IUPAC name of 2-[10-(6-bromoquinolin-2-yl)anthracen-9-yl]-1,10-phenanthroline (CID 129208162) is 2-[10-(6-bromoquinolin-2-yl)anthracen-9-yl]-1,10-phenanthroline.
What is the SMILES notation for 2-[10-(6-bromoquinolin-2-yl)anthracen-9-yl]-1,10-phenanthroline?
The canonical SMILES for 2-[10-(6-bromoquinolin-2-yl)anthracen-9-yl]-1,10-phenanthroline is Brc1ccc2nc(-c3c4ccccc4c(-c4ccc5ccc6cccnc6c5n4)c4ccccc34)ccc2c1.
What is the InChIKey of 2-[10-(6-bromoquinolin-2-yl)anthracen-9-yl]-1,10-phenanthroline?
The InChIKey is QMMKDTHASPOZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H20BrN3/c36-24-15-18-29-23(20-24)14-17-30(38-29)32-25-7-1-3-9-27(25)33(28-10-4-2-8-26(28)32)31-16-13-22-12-11-21-6-5-19-37-34(21)35(22)39-31/h1-20H.
What are the key properties of 2-[10-(6-bromoquinolin-2-yl)anthracen-9-yl]-1,10-phenanthroline?
2-[10-(6-bromoquinolin-2-yl)anthracen-9-yl]-1,10-phenanthroline has a molecular weight of 562.47 g/mol, XLogP of 9.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-(6-bromoquinolin-2-yl)anthracen-9-yl]-1,10-phenanthroline is sourced from PubChem (CID 129208162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).