2-[4-(6-bromoquinolin-2-yl)phenyl]-9-phenyl-1,10-phenanthroline;2-[4-[6-[2-(1,10-phenanthrolin-4-yl)quinolin-6-yl]quinolin-2-yl]phenyl]-9-phenyl-1,10-phenanthroline;4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]-1,10-phenanthroline

C114H76BBrN12O2 — CID 158017219

IUPAC2-[4-(6-bromoquinolin-2-yl)phenyl]-9-phenyl-1,10-phenanthroline;2-[4-[6-[2-(1,10-phenanthrolin-4-yl)quinolin-6-yl]quinolin-2-yl]phenyl]-9-phenyl-1,10-phenanthroline;4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]-1,10-phenanthroline
SMILESBrc1ccc2nc(-c3ccc(-c4ccc5ccc6ccc(-c7ccccc7)nc6c5n4)cc3)ccc2c1.CC1(C)OB(c2ccc3nc(-c4ccnc5c4ccc4cccnc45)ccc3c2)OC1(C)C.c1ccc(-c2ccc3ccc4ccc(-c5ccc(-c6ccc7cc(-c8ccc9nc(-c%10ccnc%11c%10ccc%10cccnc%10%11)ccc9c8)ccc7n6)cc5)nc4c3n2)cc1
InChIInChI=1S/C54H32N6.C33H20BrN3.C27H24BN3O2/c1-2-5-33(6-3-1)46-22-15-37-12-13-38-16-23-47(60-53(38)52(37)59-46)35-10-8-34(9-11-35)45-26-19-41-31-39(17-24-48(41)57-45)40-18-25-49-42(32-40)20-27-50(58-49)43-28-30-56-54-44(43)21-14-36-7-4-29-55-51(36)54;34-27-15-19-31-26(20-27)14-18-28(35-31)22-6-8-23(9-7-22)30-17-13-25-11-10-24-12-16-29(21-4-2-1-3-5-21)36-32(24)33(25)37-30;1-26(2)27(3,4)33-28(32-26)19-9-12-22-18(16-19)8-11-23(31-22)20-13-15-30-25-21(20)10-7-17-6-5-14-29-24(17)25/h1-32H;1-20H;5-16H,1-4H3
InChIKeyFFPUHMOTYMVQRV-UHFFFAOYSA-N
MW1736.66 g/mol
LogP27.70
Rot. Bonds10

About 2-[4-(6-bromoquinolin-2-yl)phenyl]-9-phenyl-1,10-phenanthroline;2-[4-[6-[2-(1,10-phenanthrolin-4-yl)quinolin-6-yl]quinolin-2-yl]phenyl]-9-phenyl-1,10-phenanthroline;4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]-1,10-phenanthroline

2-[4-(6-bromoquinolin-2-yl)phenyl]-9-phenyl-1,10-phenanthroline;2-[4-[6-[2-(1,10-phenanthrolin-4-yl)quinolin-6-yl]quinolin-2-yl]phenyl]-9-phenyl-1,10-phenanthroline;4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]-1,10-phenanthroline (PubChem CID 158017219) has the molecular formula C114H76BBrN12O2 and a molecular weight of 1736.66 g/mol. Its IUPAC name is 2-[4-(6-bromoquinolin-2-yl)phenyl]-9-phenyl-1,10-phenanthroline;2-[4-[6-[2-(1,10-phenanthrolin-4-yl)quinolin-6-yl]quinolin-2-yl]phenyl]-9-phenyl-1,10-phenanthroline;4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]-1,10-phenanthroline.

Molecular Properties

Compound Name2-[4-(6-bromoquinolin-2-yl)phenyl]-9-phenyl-1,10-phenanthroline;2-[4-[6-[2-(1,10-phenanthrolin-4-yl)quinolin-6-yl]quinolin-2-yl]phenyl]-9-phenyl-1,10-phenanthroline;4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]-1,10-phenanthroline
PubChem CID158017219
Molecular FormulaC114H76BBrN12O2
Molecular Weight1736.66 g/mol
Exact Mass1734.55
IUPAC Name2-[4-(6-bromoquinolin-2-yl)phenyl]-9-phenyl-1,10-phenanthroline;2-[4-[6-[2-(1,10-phenanthrolin-4-yl)quinolin-6-yl]quinolin-2-yl]phenyl]-9-phenyl-1,10-phenanthroline;4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]-1,10-phenanthroline
SMILESBrc1ccc2nc(-c3ccc(-c4ccc5ccc6ccc(-c7ccccc7)nc6c5n4)cc3)ccc2c1.CC1(C)OB(c2ccc3nc(-c4ccnc5c4ccc4cccnc45)ccc3c2)OC1(C)C.c1ccc(-c2ccc3ccc4ccc(-c5ccc(-c6ccc7cc(-c8ccc9nc(-c%10ccnc%11c%10ccc%10cccnc%10%11)ccc9c8)ccc7n6)cc5)nc4c3n2)cc1
InChIInChI=1S/C54H32N6.C33H20BrN3.C27H24BN3O2/c1-2-5-33(6-3-1)46-22-15-37-12-13-38-16-23-47(60-53(38)52(37)59-46)35-10-8-34(9-11-35)45-26-19-41-31-39(17-24-48(41)57-45)40-18-25-49-42(32-40)20-27-50(58-49)43-28-30-56-54-44(43)21-14-36-7-4-29-55-51(36)54;34-27-15-19-31-26(20-27)14-18-28(35-31)22-6-8-23(9-7-22)30-17-13-25-11-10-24-12-16-29(21-4-2-1-3-5-21)36-32(24)33(25)37-30;1-26(2)27(3,4)33-28(32-26)19-9-12-22-18(16-19)8-11-23(31-22)20-13-15-30-25-21(20)10-7-17-6-5-14-29-24(17)25/h1-32H;1-20H;5-16H,1-4H3
InChIKeyFFPUHMOTYMVQRV-UHFFFAOYSA-N
XLogP27.70
TPSA173.14 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001736.66
LogP ≤ 527.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-[4-(6-bromoquinolin-2-yl)phenyl]-9-phenyl-1,10-phenanthroline;2-[4-[6-[2-(1,10-phenanthrolin-4-yl)quinolin-6-yl]quinolin-2-yl]phenyl]-9-phenyl-1,10-phenanthroline;4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]-1,10-phenanthroline with MolForge

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Related Compounds

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
2-[2,6-Bis(10-methylphenazin-5-yl)-10-(1,10-phenanthrolin-2-yl)anthracen-9-yl]-1,10-phenanthroline
CID 59220123
5-[1-[6,9-Bis(1,10-phenanthrolin-5-yl)decyl]-5,11,16,19-tetrakis(1,10-phenanthrolin-5-yl)tetracosyl]-1,10-phenanthroline
CID 88942116
6-Bromo-2-[3-(6-bromo-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline
CID 118445489
6-Bromo-2-[3-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline
CID 118445490
2-[3-Bromo-5-(1,10-phenanthrolin-2-yl)phenyl]-9-[3-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline
CID 118445517
2,9-Bis[3-bromo-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline
CID 118445520
2-[3-[3,5-Bis(1,10-phenanthrolin-2-yl)phenyl]-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline
CID 121460989
5-[3-Bromo-5-(1,10-phenanthrolin-5-yl)phenyl]-1,10-phenanthroline
CID 126744357
2-[10-(6-Bromoquinolin-2-yl)anthracen-9-yl]-1,10-phenanthroline
CID 129208162

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-bromoquinolin-2-yl)phenyl]-9-phenyl-1,10-phenanthroline;2-[4-[6-[2-(1,10-phenanthrolin-4-yl)quinolin-6-yl]quinolin-2-yl]phenyl]-9-phenyl-1,10-phenanthroline;4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]-1,10-phenanthroline?
The IUPAC name of 2-[4-(6-bromoquinolin-2-yl)phenyl]-9-phenyl-1,10-phenanthroline;2-[4-[6-[2-(1,10-phenanthrolin-4-yl)quinolin-6-yl]quinolin-2-yl]phenyl]-9-phenyl-1,10-phenanthroline;4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]-1,10-phenanthroline (CID 158017219) is 2-[4-(6-bromoquinolin-2-yl)phenyl]-9-phenyl-1,10-phenanthroline;2-[4-[6-[2-(1,10-phenanthrolin-4-yl)quinolin-6-yl]quinolin-2-yl]phenyl]-9-phenyl-1,10-phenanthroline;4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]-1,10-phenanthroline.
What is the SMILES notation for 2-[4-(6-bromoquinolin-2-yl)phenyl]-9-phenyl-1,10-phenanthroline;2-[4-[6-[2-(1,10-phenanthrolin-4-yl)quinolin-6-yl]quinolin-2-yl]phenyl]-9-phenyl-1,10-phenanthroline;4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]-1,10-phenanthroline?
The canonical SMILES for 2-[4-(6-bromoquinolin-2-yl)phenyl]-9-phenyl-1,10-phenanthroline;2-[4-[6-[2-(1,10-phenanthrolin-4-yl)quinolin-6-yl]quinolin-2-yl]phenyl]-9-phenyl-1,10-phenanthroline;4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]-1,10-phenanthroline is Brc1ccc2nc(-c3ccc(-c4ccc5ccc6ccc(-c7ccccc7)nc6c5n4)cc3)ccc2c1.CC1(C)OB(c2ccc3nc(-c4ccnc5c4ccc4cccnc45)ccc3c2)OC1(C)C.c1ccc(-c2ccc3ccc4ccc(-c5ccc(-c6ccc7cc(-c8ccc9nc(-c%10ccnc%11c%10ccc%10cccnc%10%11)ccc9c8)ccc7n6)cc5)nc4c3n2)cc1.
What is the InChIKey of 2-[4-(6-bromoquinolin-2-yl)phenyl]-9-phenyl-1,10-phenanthroline;2-[4-[6-[2-(1,10-phenanthrolin-4-yl)quinolin-6-yl]quinolin-2-yl]phenyl]-9-phenyl-1,10-phenanthroline;4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]-1,10-phenanthroline?
The InChIKey is FFPUHMOTYMVQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32N6.C33H20BrN3.C27H24BN3O2/c1-2-5-33(6-3-1)46-22-15-37-12-13-38-16-23-47(60-53(38)52(37)59-46)35-10-8-34(9-11-35)45-26-19-41-31-39(17-24-48(41)57-45)40-18-25-49-42(32-40)20-27-50(58-49)43-28-30-56-54-44(43)21-14-36-7-4-29-55-51(36)54;34-27-15-19-31-26(20-27)14-18-28(35-31)22-6-8-23(9-7-22)30-17-13-25-11-10-24-12-16-29(21-4-2-1-3-5-21)36-32(24)33(25)37-30;1-26(2)27(3,4)33-28(32-26)19-9-12-22-18(16-19)8-11-23(31-22)20-13-15-30-25-21(20)10-7-17-6-5-14-29-24(17)25/h1-32H;1-20H;5-16H,1-4H3.
What are the key properties of 2-[4-(6-bromoquinolin-2-yl)phenyl]-9-phenyl-1,10-phenanthroline;2-[4-[6-[2-(1,10-phenanthrolin-4-yl)quinolin-6-yl]quinolin-2-yl]phenyl]-9-phenyl-1,10-phenanthroline;4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]-1,10-phenanthroline?
2-[4-(6-bromoquinolin-2-yl)phenyl]-9-phenyl-1,10-phenanthroline;2-[4-[6-[2-(1,10-phenanthrolin-4-yl)quinolin-6-yl]quinolin-2-yl]phenyl]-9-phenyl-1,10-phenanthroline;4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]-1,10-phenanthroline has a molecular weight of 1736.66 g/mol, XLogP of 27.70, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-bromoquinolin-2-yl)phenyl]-9-phenyl-1,10-phenanthroline;2-[4-[6-[2-(1,10-phenanthrolin-4-yl)quinolin-6-yl]quinolin-2-yl]phenyl]-9-phenyl-1,10-phenanthroline;4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]-1,10-phenanthroline is sourced from PubChem (CID 158017219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).