2-[6-(6-bromoquinolin-2-yl)naphthalen-2-yl]-1,10-phenanthroline;2-[6-[6-(2-phenanthren-9-ylquinolin-6-yl)quinolin-2-yl]naphthalen-2-yl]-1,10-phenanthroline;2-phenanthren-9-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline

C114H76BBrN8O2 — CID 159144929

IUPAC2-[6-(6-bromoquinolin-2-yl)naphthalen-2-yl]-1,10-phenanthroline;2-[6-[6-(2-phenanthren-9-ylquinolin-6-yl)quinolin-2-yl]naphthalen-2-yl]-1,10-phenanthroline;2-phenanthren-9-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
SMILESBrc1ccc2nc(-c3ccc4cc(-c5ccc6ccc7cccnc7c6n5)ccc4c3)ccc2c1.CC1(C)OB(c2ccc3nc(-c4cc5ccccc5c5ccccc45)ccc3c2)OC1(C)C.c1ccc2c(c1)cc(-c1ccc3cc(-c4ccc5nc(-c6ccc7cc(-c8ccc9ccc%10cccnc%10c9n8)ccc7c6)ccc5c4)ccc3n1)c1ccccc12
InChIInChI=1S/C54H32N4.C31H18BrN3.C29H26BNO2/c1-2-8-44-39(6-1)32-47(46-10-4-3-9-45(44)46)52-26-21-43-31-38(19-24-50(43)57-52)37-18-23-48-42(30-37)20-25-49(56-48)40-15-13-36-29-41(16-14-35(36)28-40)51-22-17-34-12-11-33-7-5-27-55-53(33)54(34)58-51;32-26-11-14-28-25(18-26)10-13-27(34-28)23-7-5-22-17-24(8-6-21(22)16-23)29-12-9-20-4-3-19-2-1-15-33-30(19)31(20)35-29;1-28(2)29(3,4)33-30(32-28)21-14-16-26-20(17-21)13-15-27(31-26)25-18-19-9-5-6-10-22(19)23-11-7-8-12-24(23)25/h1-32H;1-18H;5-18H,1-4H3
InChIKeyKIOFMWNDSAAFEQ-UHFFFAOYSA-N
MW1680.63 g/mol
LogP29.10
Rot. Bonds8

About 2-[6-(6-bromoquinolin-2-yl)naphthalen-2-yl]-1,10-phenanthroline;2-[6-[6-(2-phenanthren-9-ylquinolin-6-yl)quinolin-2-yl]naphthalen-2-yl]-1,10-phenanthroline;2-phenanthren-9-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline

2-[6-(6-bromoquinolin-2-yl)naphthalen-2-yl]-1,10-phenanthroline;2-[6-[6-(2-phenanthren-9-ylquinolin-6-yl)quinolin-2-yl]naphthalen-2-yl]-1,10-phenanthroline;2-phenanthren-9-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline (PubChem CID 159144929) has the molecular formula C114H76BBrN8O2 and a molecular weight of 1680.63 g/mol. Its IUPAC name is 2-[6-(6-bromoquinolin-2-yl)naphthalen-2-yl]-1,10-phenanthroline;2-[6-[6-(2-phenanthren-9-ylquinolin-6-yl)quinolin-2-yl]naphthalen-2-yl]-1,10-phenanthroline;2-phenanthren-9-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline.

Molecular Properties

Compound Name2-[6-(6-bromoquinolin-2-yl)naphthalen-2-yl]-1,10-phenanthroline;2-[6-[6-(2-phenanthren-9-ylquinolin-6-yl)quinolin-2-yl]naphthalen-2-yl]-1,10-phenanthroline;2-phenanthren-9-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
PubChem CID159144929
Molecular FormulaC114H76BBrN8O2
Molecular Weight1680.63 g/mol
Exact Mass1678.54
IUPAC Name2-[6-(6-bromoquinolin-2-yl)naphthalen-2-yl]-1,10-phenanthroline;2-[6-[6-(2-phenanthren-9-ylquinolin-6-yl)quinolin-2-yl]naphthalen-2-yl]-1,10-phenanthroline;2-phenanthren-9-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
SMILESBrc1ccc2nc(-c3ccc4cc(-c5ccc6ccc7cccnc7c6n5)ccc4c3)ccc2c1.CC1(C)OB(c2ccc3nc(-c4cc5ccccc5c5ccccc45)ccc3c2)OC1(C)C.c1ccc2c(c1)cc(-c1ccc3cc(-c4ccc5nc(-c6ccc7cc(-c8ccc9ccc%10cccnc%10c9n8)ccc7c6)ccc5c4)ccc3n1)c1ccccc12
InChIInChI=1S/C54H32N4.C31H18BrN3.C29H26BNO2/c1-2-8-44-39(6-1)32-47(46-10-4-3-9-45(44)46)52-26-21-43-31-38(19-24-50(43)57-52)37-18-23-48-42(30-37)20-25-49(56-48)40-15-13-36-29-41(16-14-35(36)28-40)51-22-17-34-12-11-33-7-5-27-55-53(33)54(34)58-51;32-26-11-14-28-25(18-26)10-13-27(34-28)23-7-5-22-17-24(8-6-21(22)16-23)29-12-9-20-4-3-19-2-1-15-33-30(19)31(20)35-29;1-28(2)29(3,4)33-30(32-28)21-14-16-26-20(17-21)13-15-27(31-26)25-18-19-9-5-6-10-22(19)23-11-7-8-12-24(23)25/h1-32H;1-18H;5-18H,1-4H3
InChIKeyKIOFMWNDSAAFEQ-UHFFFAOYSA-N
XLogP29.10
TPSA121.58 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms126
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001680.63
LogP ≤ 529.10
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-[6-(6-bromoquinolin-2-yl)naphthalen-2-yl]-1,10-phenanthroline;2-[6-[6-(2-phenanthren-9-ylquinolin-6-yl)quinolin-2-yl]naphthalen-2-yl]-1,10-phenanthroline;2-phenanthren-9-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline with MolForge

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Related Compounds

10-Bromophenanthro[9,10-b]pyrazine;10-[4-(trifluoromethyl)phenyl]phenanthro[9,10-b]pyrazine
CID 160913415
10-[3,5-Bis(trifluoromethyl)phenyl]phenanthro[9,10-b]pyrazine;10-bromophenanthro[9,10-b]pyrazine
CID 161517295
4,7-Bis(9-bromoanthracen-1-yl)-1,10-phenanthroline
CID 91251642
3-[2-[4-[2-[2-(4-Bromo-2,3,5,6-tetramethylphenyl)-9-(2,4,6-trimethylphenyl)-1,10-phenanthrolin-3-yl]ethynyl]-2,3,5,6-tetramethylphenyl]ethynyl]-8-[2-[2,3,5,6-tetramethyl-4-[2-(1,10-phenanthrolin-3-yl)ethynyl]phenyl]ethynyl]-2,9-bis(2,4,6-trimethylphenyl)-1,10-phenanthroline
CID 102217683
2-(4-Bromo-2,3,5,6-tetramethylphenyl)-3-[2-[4-[2-[8-[2-[4-[2-[2-(4-bromo-2,3,5,6-tetramethylphenyl)-9-(2,4,6-trimethylphenyl)-1,10-phenanthrolin-3-yl]ethynyl]-2,3,5,6-tetramethylphenyl]ethynyl]-1,10-phenanthrolin-3-yl]ethynyl]-2,3,5,6-tetramethylphenyl]ethynyl]-9-(2,4,6-trimethylphenyl)-1,10-phenanthroline
CID 102217685
2-Bromo-4-phenyl-1,10-phenanthroline
CID 168304551
N,N-bis[2,5-dimethyl-4-(1,10-phenanthrolin-5-yl)phenyl]-2,5-dimethyl-4-(1,10-phenanthrolin-5-yl)aniline
CID 20720472
2,3,5,6-tetramethyl-4-(1,10-phenanthrolin-5-yl)-N,N-bis[2,3,5,6-tetramethyl-4-(1,10-phenanthrolin-5-yl)phenyl]aniline
CID 20735925
2-[3,6,7-Tris(1,10-phenanthrolin-2-yl)naphthalen-2-yl]-1,10-phenanthroline
CID 57721830
2-[11,17,24-Tris(1,10-phenanthrolin-2-yl)-4-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15(20),16,18,21(26),22,24-tridecaenyl]-1,10-phenanthroline
CID 57944689
2-[2,6-bis(3,4-dihydro-2H-quinolin-1-yl)-10-(1,10-phenanthrolin-2-yl)anthracen-9-yl]-1,10-phenanthroline
CID 59219514
2-[2,6-Bis(10-methylphenazin-5-yl)-10-naphthalen-2-ylanthracen-9-yl]-1,10-phenanthroline
CID 59219881

Frequently Asked Questions

What is the IUPAC name of 2-[6-(6-bromoquinolin-2-yl)naphthalen-2-yl]-1,10-phenanthroline;2-[6-[6-(2-phenanthren-9-ylquinolin-6-yl)quinolin-2-yl]naphthalen-2-yl]-1,10-phenanthroline;2-phenanthren-9-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?
The IUPAC name of 2-[6-(6-bromoquinolin-2-yl)naphthalen-2-yl]-1,10-phenanthroline;2-[6-[6-(2-phenanthren-9-ylquinolin-6-yl)quinolin-2-yl]naphthalen-2-yl]-1,10-phenanthroline;2-phenanthren-9-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline (CID 159144929) is 2-[6-(6-bromoquinolin-2-yl)naphthalen-2-yl]-1,10-phenanthroline;2-[6-[6-(2-phenanthren-9-ylquinolin-6-yl)quinolin-2-yl]naphthalen-2-yl]-1,10-phenanthroline;2-phenanthren-9-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline.
What is the SMILES notation for 2-[6-(6-bromoquinolin-2-yl)naphthalen-2-yl]-1,10-phenanthroline;2-[6-[6-(2-phenanthren-9-ylquinolin-6-yl)quinolin-2-yl]naphthalen-2-yl]-1,10-phenanthroline;2-phenanthren-9-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?
The canonical SMILES for 2-[6-(6-bromoquinolin-2-yl)naphthalen-2-yl]-1,10-phenanthroline;2-[6-[6-(2-phenanthren-9-ylquinolin-6-yl)quinolin-2-yl]naphthalen-2-yl]-1,10-phenanthroline;2-phenanthren-9-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline is Brc1ccc2nc(-c3ccc4cc(-c5ccc6ccc7cccnc7c6n5)ccc4c3)ccc2c1.CC1(C)OB(c2ccc3nc(-c4cc5ccccc5c5ccccc45)ccc3c2)OC1(C)C.c1ccc2c(c1)cc(-c1ccc3cc(-c4ccc5nc(-c6ccc7cc(-c8ccc9ccc%10cccnc%10c9n8)ccc7c6)ccc5c4)ccc3n1)c1ccccc12.
What is the InChIKey of 2-[6-(6-bromoquinolin-2-yl)naphthalen-2-yl]-1,10-phenanthroline;2-[6-[6-(2-phenanthren-9-ylquinolin-6-yl)quinolin-2-yl]naphthalen-2-yl]-1,10-phenanthroline;2-phenanthren-9-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?
The InChIKey is KIOFMWNDSAAFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32N4.C31H18BrN3.C29H26BNO2/c1-2-8-44-39(6-1)32-47(46-10-4-3-9-45(44)46)52-26-21-43-31-38(19-24-50(43)57-52)37-18-23-48-42(30-37)20-25-49(56-48)40-15-13-36-29-41(16-14-35(36)28-40)51-22-17-34-12-11-33-7-5-27-55-53(33)54(34)58-51;32-26-11-14-28-25(18-26)10-13-27(34-28)23-7-5-22-17-24(8-6-21(22)16-23)29-12-9-20-4-3-19-2-1-15-33-30(19)31(20)35-29;1-28(2)29(3,4)33-30(32-28)21-14-16-26-20(17-21)13-15-27(31-26)25-18-19-9-5-6-10-22(19)23-11-7-8-12-24(23)25/h1-32H;1-18H;5-18H,1-4H3.
What are the key properties of 2-[6-(6-bromoquinolin-2-yl)naphthalen-2-yl]-1,10-phenanthroline;2-[6-[6-(2-phenanthren-9-ylquinolin-6-yl)quinolin-2-yl]naphthalen-2-yl]-1,10-phenanthroline;2-phenanthren-9-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?
2-[6-(6-bromoquinolin-2-yl)naphthalen-2-yl]-1,10-phenanthroline;2-[6-[6-(2-phenanthren-9-ylquinolin-6-yl)quinolin-2-yl]naphthalen-2-yl]-1,10-phenanthroline;2-phenanthren-9-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline has a molecular weight of 1680.63 g/mol, XLogP of 29.10, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(6-bromoquinolin-2-yl)naphthalen-2-yl]-1,10-phenanthroline;2-[6-[6-(2-phenanthren-9-ylquinolin-6-yl)quinolin-2-yl]naphthalen-2-yl]-1,10-phenanthroline;2-phenanthren-9-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline is sourced from PubChem (CID 159144929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).