2-[3,5-bis[4,6-di(quinolin-3-yl)pyrimidin-2-yl]phenyl]-1,3-benzoxazole;2-[3,5-bis[4,6-di(quinolin-3-yl)pyrimidin-2-yl]phenyl]phenanthro[9,10-d][1,3]oxazole;2-[3,5-bis(4-phenyl-6-quinolin-3-ylpyrimidin-2-yl)phenyl]-3-phenylimidazo[4,5-f][1,10]phenanthroline

C185H108N28O2 — CID 159131419

IUPAC2-[3,5-bis[4,6-di(quinolin-3-yl)pyrimidin-2-yl]phenyl]-1,3-benzoxazole;2-[3,5-bis[4,6-di(quinolin-3-yl)pyrimidin-2-yl]phenyl]phenanthro[9,10-d][1,3]oxazole;2-[3,5-bis(4-phenyl-6-quinolin-3-ylpyrimidin-2-yl)phenyl]-3-phenylimidazo[4,5-f][1,10]phenanthroline
SMILESc1ccc(-c2cc(-c3cnc4ccccc4c3)nc(-c3cc(-c4nc(-c5ccccc5)cc(-c5cnc6ccccc6c5)n4)cc(-c4nc5c6cccnc6c6ncccc6c5n4-c4ccccc4)c3)n2)cc1.c1ccc2ncc(-c3cc(-c4cnc5ccccc5c4)nc(-c4cc(-c5nc(-c6cnc7ccccc7c6)cc(-c6cnc7ccccc7c6)n5)cc(-c5nc6c7ccccc7c7ccccc7c6o5)c4)n3)cc2c1.c1ccc2ncc(-c3cc(-c4cnc5ccccc5c4)nc(-c4cc(-c5nc(-c6cnc7ccccc7c6)cc(-c6cnc7ccccc7c6)n5)cc(-c5nc6ccccc6o5)c4)n3)cc2c1
InChIInChI=1S/C65H37N9O.C63H38N10.C57H33N9O/c1-9-21-53-38(13-1)25-45(34-66-53)57-32-58(46-26-39-14-2-10-22-54(39)67-35-46)71-63(70-57)42-29-43(31-44(30-42)65-74-61-51-19-7-5-17-49(51)50-18-6-8-20-52(50)62(61)75-65)64-72-59(47-27-40-15-3-11-23-55(40)68-36-47)33-60(73-64)48-28-41-16-4-12-24-56(41)69-37-48;1-4-16-39(17-5-1)53-35-55(46-30-41-20-10-12-26-51(41)66-37-46)70-61(68-53)43-32-44(62-69-54(40-18-6-2-7-19-40)36-56(71-62)47-31-42-21-11-13-27-52(42)67-38-47)34-45(33-43)63-72-59-49-24-14-28-64-57(49)58-50(25-15-29-65-58)60(59)73(63)48-22-8-3-9-23-48;1-5-15-45-34(11-1)21-41(30-58-45)50-28-51(42-22-35-12-2-6-16-46(35)59-31-42)63-55(62-50)38-25-39(27-40(26-38)57-66-49-19-9-10-20-54(49)67-57)56-64-52(43-23-36-13-3-7-17-47(36)60-32-43)29-53(65-56)44-24-37-14-4-8-18-48(37)61-33-44/h1-37H;1-38H;1-33H
InChIKeyKGYDDYGYURXDSW-UHFFFAOYSA-N
MW2755.09 g/mol
LogP43.31
Rot. Bonds22

About 2-[3,5-bis[4,6-di(quinolin-3-yl)pyrimidin-2-yl]phenyl]-1,3-benzoxazole;2-[3,5-bis[4,6-di(quinolin-3-yl)pyrimidin-2-yl]phenyl]phenanthro[9,10-d][1,3]oxazole;2-[3,5-bis(4-phenyl-6-quinolin-3-ylpyrimidin-2-yl)phenyl]-3-phenylimidazo[4,5-f][1,10]phenanthroline

2-[3,5-bis[4,6-di(quinolin-3-yl)pyrimidin-2-yl]phenyl]-1,3-benzoxazole;2-[3,5-bis[4,6-di(quinolin-3-yl)pyrimidin-2-yl]phenyl]phenanthro[9,10-d][1,3]oxazole;2-[3,5-bis(4-phenyl-6-quinolin-3-ylpyrimidin-2-yl)phenyl]-3-phenylimidazo[4,5-f][1,10]phenanthroline (PubChem CID 159131419) has the molecular formula C185H108N28O2 and a molecular weight of 2755.09 g/mol. Its IUPAC name is 2-[3,5-bis[4,6-di(quinolin-3-yl)pyrimidin-2-yl]phenyl]-1,3-benzoxazole;2-[3,5-bis[4,6-di(quinolin-3-yl)pyrimidin-2-yl]phenyl]phenanthro[9,10-d][1,3]oxazole;2-[3,5-bis(4-phenyl-6-quinolin-3-ylpyrimidin-2-yl)phenyl]-3-phenylimidazo[4,5-f][1,10]phenanthroline.

Molecular Properties

Compound Name2-[3,5-bis[4,6-di(quinolin-3-yl)pyrimidin-2-yl]phenyl]-1,3-benzoxazole;2-[3,5-bis[4,6-di(quinolin-3-yl)pyrimidin-2-yl]phenyl]phenanthro[9,10-d][1,3]oxazole;2-[3,5-bis(4-phenyl-6-quinolin-3-ylpyrimidin-2-yl)phenyl]-3-phenylimidazo[4,5-f][1,10]phenanthroline
PubChem CID159131419
Molecular FormulaC185H108N28O2
Molecular Weight2755.09 g/mol
Exact Mass2752.92
IUPAC Name2-[3,5-bis[4,6-di(quinolin-3-yl)pyrimidin-2-yl]phenyl]-1,3-benzoxazole;2-[3,5-bis[4,6-di(quinolin-3-yl)pyrimidin-2-yl]phenyl]phenanthro[9,10-d][1,3]oxazole;2-[3,5-bis(4-phenyl-6-quinolin-3-ylpyrimidin-2-yl)phenyl]-3-phenylimidazo[4,5-f][1,10]phenanthroline
SMILESc1ccc(-c2cc(-c3cnc4ccccc4c3)nc(-c3cc(-c4nc(-c5ccccc5)cc(-c5cnc6ccccc6c5)n4)cc(-c4nc5c6cccnc6c6ncccc6c5n4-c4ccccc4)c3)n2)cc1.c1ccc2ncc(-c3cc(-c4cnc5ccccc5c4)nc(-c4cc(-c5nc(-c6cnc7ccccc7c6)cc(-c6cnc7ccccc7c6)n5)cc(-c5nc6c7ccccc7c7ccccc7c6o5)c4)n3)cc2c1.c1ccc2ncc(-c3cc(-c4cnc5ccccc5c4)nc(-c4cc(-c5nc(-c6cnc7ccccc7c6)cc(-c6cnc7ccccc7c6)n5)cc(-c5nc6ccccc6o5)c4)n3)cc2c1
InChIInChI=1S/C65H37N9O.C63H38N10.C57H33N9O/c1-9-21-53-38(13-1)25-45(34-66-53)57-32-58(46-26-39-14-2-10-22-54(39)67-35-46)71-63(70-57)42-29-43(31-44(30-42)65-74-61-51-19-7-5-17-49(51)50-18-6-8-20-52(50)62(61)75-65)64-72-59(47-27-40-15-3-11-23-55(40)68-36-47)33-60(73-64)48-28-41-16-4-12-24-56(41)69-37-48;1-4-16-39(17-5-1)53-35-55(46-30-41-20-10-12-26-51(41)66-37-46)70-61(68-53)43-32-44(62-69-54(40-18-6-2-7-19-40)36-56(71-62)47-31-42-21-11-13-27-52(42)67-38-47)34-45(33-43)63-72-59-49-24-14-28-64-57(49)58-50(25-15-29-65-58)60(59)73(63)48-22-8-3-9-23-48;1-5-15-45-34(11-1)21-41(30-58-45)50-28-51(42-22-35-12-2-6-16-46(35)59-31-42)63-55(62-50)38-25-39(27-40(26-38)57-66-49-19-9-10-20-54(49)67-57)56-64-52(43-23-36-13-3-7-17-47(36)60-32-43)29-53(65-56)44-24-37-14-4-8-18-48(37)61-33-44/h1-37H;1-38H;1-33H
InChIKeyKGYDDYGYURXDSW-UHFFFAOYSA-N
XLogP43.31
TPSA379.24 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds22
Heavy Atoms215
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002755.09
LogP ≤ 543.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze 2-[3,5-bis[4,6-di(quinolin-3-yl)pyrimidin-2-yl]phenyl]-1,3-benzoxazole;2-[3,5-bis[4,6-di(quinolin-3-yl)pyrimidin-2-yl]phenyl]phenanthro[9,10-d][1,3]oxazole;2-[3,5-bis(4-phenyl-6-quinolin-3-ylpyrimidin-2-yl)phenyl]-3-phenylimidazo[4,5-f][1,10]phenanthroline with MolForge

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Related Compounds

2-[3,5-bis(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-benzoxazole;2-[3,5-bis(2,6-diphenylpyrimidin-4-yl)phenyl]phenanthro[9,10-d][1,3]oxazole;2-[3,5-bis[4,6-di(quinolin-8-yl)pyrimidin-2-yl]phenyl]-3-phenylimidazo[4,5-f][1,10]phenanthroline
CID 158859908
2-[3,5-bis(6-phenyl-2-quinolin-3-ylpyrimidin-4-yl)phenyl]-[1,3]oxazolo[5,4-f][1,10]phenanthroline;2-[3,5-bis(6-phenyl-2-quinolin-3-ylpyrimidin-4-yl)phenyl]-3-phenylphenanthro[9,10-d]imidazole;3-[4-phenyl-6-[3-(1-phenylbenzimidazol-2-yl)-5-(6-phenyl-2-quinolin-3-ylpyrimidin-4-yl)phenyl]pyrimidin-2-yl]quinoline
CID 159316411
2-[3,5-bis(4,6-dinaphthalen-2-ylpyrimidin-2-yl)phenyl]-3-phenylimidazo[4,5-f][1,10]phenanthroline;2-[3,5-bis(4,6-dinaphthalen-2-ylpyrimidin-2-yl)phenyl]-3-phenylphenanthro[9,10-d]imidazole;2-[3,5-bis(4-naphthalen-1-yl-6-phenylpyrimidin-2-yl)phenyl]-1,3-benzoxazole
CID 158483415
2-[3,5-bis(6-phenyl-2-quinolin-3-ylpyrimidin-4-yl)phenyl]-3-phenylimidazo[4,5-f][1,10]phenanthroline
CID 89279930
2-[3,5-bis(6-phenyl-2-quinolin-8-ylpyrimidin-4-yl)phenyl]-3-phenylimidazo[4,5-f][1,10]phenanthroline
CID 89279933
2-[3,5-bis(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]-3-phenylphenanthro[9,10-d]imidazole
CID 89279864
2-[3,5-bis[2,6-di(quinolin-3-yl)-4-pyridinyl]phenyl]-1,3-benzoxazole
CID 71104968
2-[3,5-bis(2-naphthalen-2-yl-6-phenylpyrimidin-4-yl)phenyl]benzo[e][1,3]benzoxazole;2-[3,5-bis(2-naphthalen-2-yl-6-phenylpyrimidin-4-yl)phenyl]-[1,3]oxazolo[4,5-b]pyridine;2-[3,5-bis(2-naphthalen-2-yl-6-phenylpyrimidin-4-yl)phenyl]phenanthro[9,10-d][1,3]oxazole
CID 159510993
2-[3,5-bis(4-naphthalen-1-yl-6-phenylpyrimidin-2-yl)phenyl]benzo[e][1,3]benzoxazole;2-[3,5-bis(4-naphthalen-1-yl-6-phenylpyrimidin-2-yl)phenyl]-[1,3]oxazolo[4,5-b]pyridine;2-[3,5-bis(4-naphthalen-1-yl-6-phenylpyrimidin-2-yl)phenyl]phenanthro[9,10-d][1,3]oxazole
CID 161176357
2-[3,5-bis[2,6-di(quinolin-8-yl)-4-pyridinyl]phenyl]-3-phenylimidazo[4,5-f][1,10]phenanthroline;2-[3,5-bis[2,6-di(quinolin-8-yl)-4-pyridinyl]phenyl]-3-phenylphenanthro[9,10-d]imidazole;8-[4-[3-[2,6-di(quinolin-8-yl)-4-pyridinyl]-5-(1-phenylbenzimidazol-2-yl)phenyl]-6-quinolin-8-yl-2-pyridinyl]quinoline
CID 159086204
2-[3,5-bis[3,5-di(quinolin-3-yl)phenyl]phenyl]-1,3-benzoxazole
CID 58479999
2-[3,5-bis(4,6-dinaphthalen-1-ylpyrimidin-2-yl)phenyl]-[1,3]oxazolo[5,4-f][1,10]phenanthroline
CID 89279878

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis[4,6-di(quinolin-3-yl)pyrimidin-2-yl]phenyl]-1,3-benzoxazole;2-[3,5-bis[4,6-di(quinolin-3-yl)pyrimidin-2-yl]phenyl]phenanthro[9,10-d][1,3]oxazole;2-[3,5-bis(4-phenyl-6-quinolin-3-ylpyrimidin-2-yl)phenyl]-3-phenylimidazo[4,5-f][1,10]phenanthroline?
The IUPAC name of 2-[3,5-bis[4,6-di(quinolin-3-yl)pyrimidin-2-yl]phenyl]-1,3-benzoxazole;2-[3,5-bis[4,6-di(quinolin-3-yl)pyrimidin-2-yl]phenyl]phenanthro[9,10-d][1,3]oxazole;2-[3,5-bis(4-phenyl-6-quinolin-3-ylpyrimidin-2-yl)phenyl]-3-phenylimidazo[4,5-f][1,10]phenanthroline (CID 159131419) is 2-[3,5-bis[4,6-di(quinolin-3-yl)pyrimidin-2-yl]phenyl]-1,3-benzoxazole;2-[3,5-bis[4,6-di(quinolin-3-yl)pyrimidin-2-yl]phenyl]phenanthro[9,10-d][1,3]oxazole;2-[3,5-bis(4-phenyl-6-quinolin-3-ylpyrimidin-2-yl)phenyl]-3-phenylimidazo[4,5-f][1,10]phenanthroline.
What is the SMILES notation for 2-[3,5-bis[4,6-di(quinolin-3-yl)pyrimidin-2-yl]phenyl]-1,3-benzoxazole;2-[3,5-bis[4,6-di(quinolin-3-yl)pyrimidin-2-yl]phenyl]phenanthro[9,10-d][1,3]oxazole;2-[3,5-bis(4-phenyl-6-quinolin-3-ylpyrimidin-2-yl)phenyl]-3-phenylimidazo[4,5-f][1,10]phenanthroline?
The canonical SMILES for 2-[3,5-bis[4,6-di(quinolin-3-yl)pyrimidin-2-yl]phenyl]-1,3-benzoxazole;2-[3,5-bis[4,6-di(quinolin-3-yl)pyrimidin-2-yl]phenyl]phenanthro[9,10-d][1,3]oxazole;2-[3,5-bis(4-phenyl-6-quinolin-3-ylpyrimidin-2-yl)phenyl]-3-phenylimidazo[4,5-f][1,10]phenanthroline is c1ccc(-c2cc(-c3cnc4ccccc4c3)nc(-c3cc(-c4nc(-c5ccccc5)cc(-c5cnc6ccccc6c5)n4)cc(-c4nc5c6cccnc6c6ncccc6c5n4-c4ccccc4)c3)n2)cc1.c1ccc2ncc(-c3cc(-c4cnc5ccccc5c4)nc(-c4cc(-c5nc(-c6cnc7ccccc7c6)cc(-c6cnc7ccccc7c6)n5)cc(-c5nc6c7ccccc7c7ccccc7c6o5)c4)n3)cc2c1.c1ccc2ncc(-c3cc(-c4cnc5ccccc5c4)nc(-c4cc(-c5nc(-c6cnc7ccccc7c6)cc(-c6cnc7ccccc7c6)n5)cc(-c5nc6ccccc6o5)c4)n3)cc2c1.
What is the InChIKey of 2-[3,5-bis[4,6-di(quinolin-3-yl)pyrimidin-2-yl]phenyl]-1,3-benzoxazole;2-[3,5-bis[4,6-di(quinolin-3-yl)pyrimidin-2-yl]phenyl]phenanthro[9,10-d][1,3]oxazole;2-[3,5-bis(4-phenyl-6-quinolin-3-ylpyrimidin-2-yl)phenyl]-3-phenylimidazo[4,5-f][1,10]phenanthroline?
The InChIKey is KGYDDYGYURXDSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H37N9O.C63H38N10.C57H33N9O/c1-9-21-53-38(13-1)25-45(34-66-53)57-32-58(46-26-39-14-2-10-22-54(39)67-35-46)71-63(70-57)42-29-43(31-44(30-42)65-74-61-51-19-7-5-17-49(51)50-18-6-8-20-52(50)62(61)75-65)64-72-59(47-27-40-15-3-11-23-55(40)68-36-47)33-60(73-64)48-28-41-16-4-12-24-56(41)69-37-48;1-4-16-39(17-5-1)53-35-55(46-30-41-20-10-12-26-51(41)66-37-46)70-61(68-53)43-32-44(62-69-54(40-18-6-2-7-19-40)36-56(71-62)47-31-42-21-11-13-27-52(42)67-38-47)34-45(33-43)63-72-59-49-24-14-28-64-57(49)58-50(25-15-29-65-58)60(59)73(63)48-22-8-3-9-23-48;1-5-15-45-34(11-1)21-41(30-58-45)50-28-51(42-22-35-12-2-6-16-46(35)59-31-42)63-55(62-50)38-25-39(27-40(26-38)57-66-49-19-9-10-20-54(49)67-57)56-64-52(43-23-36-13-3-7-17-47(36)60-32-43)29-53(65-56)44-24-37-14-4-8-18-48(37)61-33-44/h1-37H;1-38H;1-33H.
What are the key properties of 2-[3,5-bis[4,6-di(quinolin-3-yl)pyrimidin-2-yl]phenyl]-1,3-benzoxazole;2-[3,5-bis[4,6-di(quinolin-3-yl)pyrimidin-2-yl]phenyl]phenanthro[9,10-d][1,3]oxazole;2-[3,5-bis(4-phenyl-6-quinolin-3-ylpyrimidin-2-yl)phenyl]-3-phenylimidazo[4,5-f][1,10]phenanthroline?
2-[3,5-bis[4,6-di(quinolin-3-yl)pyrimidin-2-yl]phenyl]-1,3-benzoxazole;2-[3,5-bis[4,6-di(quinolin-3-yl)pyrimidin-2-yl]phenyl]phenanthro[9,10-d][1,3]oxazole;2-[3,5-bis(4-phenyl-6-quinolin-3-ylpyrimidin-2-yl)phenyl]-3-phenylimidazo[4,5-f][1,10]phenanthroline has a molecular weight of 2755.09 g/mol, XLogP of 43.31, 22 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis[4,6-di(quinolin-3-yl)pyrimidin-2-yl]phenyl]-1,3-benzoxazole;2-[3,5-bis[4,6-di(quinolin-3-yl)pyrimidin-2-yl]phenyl]phenanthro[9,10-d][1,3]oxazole;2-[3,5-bis(4-phenyl-6-quinolin-3-ylpyrimidin-2-yl)phenyl]-3-phenylimidazo[4,5-f][1,10]phenanthroline is sourced from PubChem (CID 159131419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).