2-[3,5-bis[4,6-di(quinolin-3-yl)pyrimidin-2-yl]phenyl]benzo[e][1,3]benzoxazole;2-[3,5-bis[4,6-di(quinolin-3-yl)pyrimidin-2-yl]phenyl]-[1,3]oxazolo[4,5-b]pyridine;2-[3,5-bis[4,6-di(quinolin-3-yl)pyrimidin-2-yl]phenyl]-[1,3]oxazolo[5,4-f][1,10]phenanthroline

C180H102N30O3 — CID 157428288

IUPAC2-[3,5-bis[4,6-di(quinolin-3-yl)pyrimidin-2-yl]phenyl]benzo[e][1,3]benzoxazole;2-[3,5-bis[4,6-di(quinolin-3-yl)pyrimidin-2-yl]phenyl]-[1,3]oxazolo[4,5-b]pyridine;2-[3,5-bis[4,6-di(quinolin-3-yl)pyrimidin-2-yl]phenyl]-[1,3]oxazolo[5,4-f][1,10]phenanthroline
SMILESc1ccc2ncc(-c3cc(-c4cnc5ccccc5c4)nc(-c4cc(-c5nc(-c6cnc7ccccc7c6)cc(-c6cnc7ccccc7c6)n5)cc(-c5nc6c(ccc7ccccc76)o5)c4)n3)cc2c1.c1ccc2ncc(-c3cc(-c4cnc5ccccc5c4)nc(-c4cc(-c5nc(-c6cnc7ccccc7c6)cc(-c6cnc7ccccc7c6)n5)cc(-c5nc6c7cccnc7c7ncccc7c6o5)c4)n3)cc2c1.c1ccc2ncc(-c3cc(-c4cnc5ccccc5c4)nc(-c4cc(-c5nc(-c6cnc7ccccc7c6)cc(-c6cnc7ccccc7c6)n5)cc(-c5nc6ncccc6o5)c4)n3)cc2c1
InChIInChI=1S/C63H35N11O.C61H35N9O.C56H32N10O/c1-5-17-49-36(11-1)23-43(32-66-49)53-30-54(44-24-37-12-2-6-18-50(37)67-33-44)71-61(70-53)40-27-41(29-42(28-40)63-74-59-47-15-9-21-64-57(47)58-48(60(59)75-63)16-10-22-65-58)62-72-55(45-25-38-13-3-7-19-51(38)68-34-45)31-56(73-62)46-26-39-14-4-8-20-52(39)69-35-46;1-6-16-48-36(11-1)21-22-57-58(48)70-61(71-57)43-28-41(59-66-53(44-23-37-12-2-7-17-49(37)62-32-44)30-54(67-59)45-24-38-13-3-8-18-50(38)63-33-45)27-42(29-43)60-68-55(46-25-39-14-4-9-19-51(39)64-34-46)31-56(69-60)47-26-40-15-5-10-20-52(40)65-35-47;1-5-14-44-33(10-1)20-40(29-58-44)48-27-49(41-21-34-11-2-6-15-45(34)59-30-41)63-53(62-48)37-24-38(26-39(25-37)56-66-55-52(67-56)18-9-19-57-55)54-64-50(42-22-35-12-3-7-16-46(35)60-31-42)28-51(65-54)43-23-36-13-4-8-17-47(36)61-32-43/h1-35H;1-35H;1-32H
InChIKeyBQFMQPXCNVGOQE-UHFFFAOYSA-N
MW2733.00 g/mol
LogP41.45
Rot. Bonds21

About 2-[3,5-bis[4,6-di(quinolin-3-yl)pyrimidin-2-yl]phenyl]benzo[e][1,3]benzoxazole;2-[3,5-bis[4,6-di(quinolin-3-yl)pyrimidin-2-yl]phenyl]-[1,3]oxazolo[4,5-b]pyridine;2-[3,5-bis[4,6-di(quinolin-3-yl)pyrimidin-2-yl]phenyl]-[1,3]oxazolo[5,4-f][1,10]phenanthroline

2-[3,5-bis[4,6-di(quinolin-3-yl)pyrimidin-2-yl]phenyl]benzo[e][1,3]benzoxazole;2-[3,5-bis[4,6-di(quinolin-3-yl)pyrimidin-2-yl]phenyl]-[1,3]oxazolo[4,5-b]pyridine;2-[3,5-bis[4,6-di(quinolin-3-yl)pyrimidin-2-yl]phenyl]-[1,3]oxazolo[5,4-f][1,10]phenanthroline (PubChem CID 157428288) has the molecular formula C180H102N30O3 and a molecular weight of 2733.00 g/mol. Its IUPAC name is 2-[3,5-bis[4,6-di(quinolin-3-yl)pyrimidin-2-yl]phenyl]benzo[e][1,3]benzoxazole;2-[3,5-bis[4,6-di(quinolin-3-yl)pyrimidin-2-yl]phenyl]-[1,3]oxazolo[4,5-b]pyridine;2-[3,5-bis[4,6-di(quinolin-3-yl)pyrimidin-2-yl]phenyl]-[1,3]oxazolo[5,4-f][1,10]phenanthroline.

Molecular Properties

Compound Name2-[3,5-bis[4,6-di(quinolin-3-yl)pyrimidin-2-yl]phenyl]benzo[e][1,3]benzoxazole;2-[3,5-bis[4,6-di(quinolin-3-yl)pyrimidin-2-yl]phenyl]-[1,3]oxazolo[4,5-b]pyridine;2-[3,5-bis[4,6-di(quinolin-3-yl)pyrimidin-2-yl]phenyl]-[1,3]oxazolo[5,4-f][1,10]phenanthroline
PubChem CID157428288
Molecular FormulaC180H102N30O3
Molecular Weight2733.00 g/mol
Exact Mass2730.88
IUPAC Name2-[3,5-bis[4,6-di(quinolin-3-yl)pyrimidin-2-yl]phenyl]benzo[e][1,3]benzoxazole;2-[3,5-bis[4,6-di(quinolin-3-yl)pyrimidin-2-yl]phenyl]-[1,3]oxazolo[4,5-b]pyridine;2-[3,5-bis[4,6-di(quinolin-3-yl)pyrimidin-2-yl]phenyl]-[1,3]oxazolo[5,4-f][1,10]phenanthroline
SMILESc1ccc2ncc(-c3cc(-c4cnc5ccccc5c4)nc(-c4cc(-c5nc(-c6cnc7ccccc7c6)cc(-c6cnc7ccccc7c6)n5)cc(-c5nc6c(ccc7ccccc76)o5)c4)n3)cc2c1.c1ccc2ncc(-c3cc(-c4cnc5ccccc5c4)nc(-c4cc(-c5nc(-c6cnc7ccccc7c6)cc(-c6cnc7ccccc7c6)n5)cc(-c5nc6c7cccnc7c7ncccc7c6o5)c4)n3)cc2c1.c1ccc2ncc(-c3cc(-c4cnc5ccccc5c4)nc(-c4cc(-c5nc(-c6cnc7ccccc7c6)cc(-c6cnc7ccccc7c6)n5)cc(-c5nc6ncccc6o5)c4)n3)cc2c1
InChIInChI=1S/C63H35N11O.C61H35N9O.C56H32N10O/c1-5-17-49-36(11-1)23-43(32-66-49)53-30-54(44-24-37-12-2-6-18-50(37)67-33-44)71-61(70-53)40-27-41(29-42(28-40)63-74-59-47-15-9-21-64-57(47)58-48(60(59)75-63)16-10-22-65-58)62-72-55(45-25-38-13-3-7-19-51(38)68-34-45)31-56(73-62)46-26-39-14-4-8-20-52(39)69-35-46;1-6-16-48-36(11-1)21-22-57-58(48)70-61(71-57)43-28-41(59-66-53(44-23-37-12-2-7-17-49(37)62-32-44)30-54(67-59)45-24-38-13-3-8-18-50(38)63-33-45)27-42(29-43)60-68-55(46-25-39-14-4-9-19-51(39)64-34-46)31-56(69-60)47-26-40-15-5-10-20-52(40)65-35-47;1-5-14-44-33(10-1)20-40(29-58-44)48-27-49(41-21-34-11-2-6-15-45(34)59-30-41)63-53(62-48)37-24-38(26-39(25-37)56-66-55-52(67-56)18-9-19-57-55)54-64-50(42-22-35-12-3-7-16-46(35)60-31-42)28-51(65-54)43-23-36-13-4-8-17-47(36)61-32-43/h1-35H;1-35H;1-32H
InChIKeyBQFMQPXCNVGOQE-UHFFFAOYSA-N
XLogP41.45
TPSA426.12 Ų
H-Bond Donors
H-Bond Acceptors33
Rotatable Bonds21
Heavy Atoms213
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002733.00
LogP ≤ 541.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1033

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]benzo[e][1,3]benzoxazole;2-[3,5-bis[4,6-di(quinolin-3-yl)pyrimidin-2-yl]phenyl]-[1,3]oxazolo[4,5-b]pyridine;2-[3,5-bis[4,6-di(quinolin-3-yl)pyrimidin-2-yl]phenyl]-[1,3]oxazolo[5,4-f][1,10]phenanthroline with MolForge

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Related Compounds

2-[3-[4-[6-(7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)quinazolin-2-yl]morpholin-2-yl]morpholin-4-yl]-5-[7-methoxy-9-[[2-(6-morpholin-4-yl-3-pyridinyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-1,3-benzoxazole
CID 139316929
4-[4-[8-[4-[2-[4-[3-(6-Fluoro-[1]benzofuro[2,3-c]pyridin-1-yl)phenyl]-6-pyridin-2-yl-[1]benzofuro[3,2-b]pyridin-8-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-b]pyridin-4-yl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 142336487
4-[4-[3,5-Bis[4-(trifluoromethoxy)phenyl]phenyl]phenyl]-2,5,6-trimethylpyrimidine;2,4,5-trimethyl-6-[3-(5-methyl-2-pyridinyl)-5-phenanthren-9-ylphenyl]pyrimidine;5-[4-(2,5,6-trimethylpyrimidin-4-yl)phenyl]-1,10-phenanthroline;2-[4-[4-(2,5,6-trimethylpyrimidin-4-yl)phenyl]phenyl]-1,3-benzoxazole
CID 157544793
12-[3-([1]Benzofuro[2,3-a]carbazol-12-yl)-4-(3,5-difluorophenyl)-2-methylphenyl]-[1]benzofuro[2,3-a]carbazole;12-[3-([1]benzofuro[3,2-a]carbazol-12-yl)-4-(3,5-difluorophenyl)-2-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-a]carbazole;9-[4-(2,6-difluorophenyl)-2-methyl-3-(3-methylcarbazol-9-yl)phenyl]-2-methylcarbazole;9-[4-(3,5-difluorophenyl)-3-(2-pyrazin-2-ylcarbazol-9-yl)-2-(trifluoromethyl)phenyl]-2-pyrimidin-2-ylcarbazole
CID 157608574
4,5-Bis([1]benzofuro[2,3-a]carbazol-12-yl)-2-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile;4,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-2-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile;9-[4-isocyano-5-[2-methyl-6-(trifluoromethyl)phenyl]-2-(2-pyrimidin-2-ylcarbazol-9-yl)phenyl]-2-pyrimidin-2-ylcarbazole
CID 157838223
4,5-Bis([1]benzofuro[2,3-a]carbazol-12-yl)-2-[2-(trifluoromethyl)phenyl]benzonitrile;4,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-2-[2-(trifluoromethyl)phenyl]benzonitrile;4,5-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-[2-(trifluoromethyl)phenyl]benzonitrile;4,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)-2-[2-(trifluoromethyl)phenyl]benzonitrile;9-[2-[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-4-isocyano-5-[2-(trifluoromethyl)phenyl]phenyl]-2,7-di(pyrimidin-2-yl)carbazole;9-[4-isocyano-2-(2-pyrimidin-2-ylcarbazol-9-yl)-5-[2-(trifluoromethyl)phenyl]phenyl]-2-pyrimidin-2-ylcarbazole
CID 157879294
12-[3-([1]Benzofuro[2,3-a]carbazol-12-yl)-2-isocyano-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]-[1]benzofuro[2,3-a]carbazole;2,6-bis([1]benzofuro[3,2-a]carbazol-12-yl)-3-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile;3-[2-methyl-6-(trifluoromethyl)phenyl]-2,6-bis(2-pyrimidin-2-ylcarbazol-9-yl)benzonitrile
CID 158351719
CID 159766564
CID 159766564
3-[4,5-Bis([1]benzofuro[2,3-a]carbazol-12-yl)-2-(trifluoromethyl)phenyl]benzonitrile;3-[4,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-2-(trifluoromethyl)phenyl]benzonitrile;3-[4,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-2-isocyanophenyl]benzonitrile;3-[4,5-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-2-methylphenyl]benzonitrile;9-[4-(3-isocyanophenyl)-5-methyl-2-(2-pyrimidin-2-ylcarbazol-9-yl)phenyl]-2-pyrimidin-2-ylcarbazole;9-[4-(3-isocyanophenyl)-2-(3-pyrimidin-2-ylcarbazol-9-yl)-5-(trifluoromethyl)phenyl]-3-pyrimidin-2-ylcarbazole
CID 159788476
4,5-Bis([1]benzofuro[2,3-a]carbazol-12-yl)-2-(3-cyano-5-methylphenyl)benzonitrile;4,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-2-(3-cyano-5-methylphenyl)benzonitrile;9-[4-isocyano-5-[3-isocyano-5-(trifluoromethyl)phenyl]-2-(2-pyrimidin-2-ylcarbazol-9-yl)phenyl]-2-pyrimidin-2-ylcarbazole
CID 160010463
CID 161082680
CID 161082680
3,5-Bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile;3,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile;3,5-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile;3,5-bis(2-pyrimidin-2-ylcarbazol-9-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile;3,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile
CID 161775609

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis[4,6-di(quinolin-3-yl)pyrimidin-2-yl]phenyl]benzo[e][1,3]benzoxazole;2-[3,5-bis[4,6-di(quinolin-3-yl)pyrimidin-2-yl]phenyl]-[1,3]oxazolo[4,5-b]pyridine;2-[3,5-bis[4,6-di(quinolin-3-yl)pyrimidin-2-yl]phenyl]-[1,3]oxazolo[5,4-f][1,10]phenanthroline?
The IUPAC name of 2-[3,5-bis[4,6-di(quinolin-3-yl)pyrimidin-2-yl]phenyl]benzo[e][1,3]benzoxazole;2-[3,5-bis[4,6-di(quinolin-3-yl)pyrimidin-2-yl]phenyl]-[1,3]oxazolo[4,5-b]pyridine;2-[3,5-bis[4,6-di(quinolin-3-yl)pyrimidin-2-yl]phenyl]-[1,3]oxazolo[5,4-f][1,10]phenanthroline (CID 157428288) is 2-[3,5-bis[4,6-di(quinolin-3-yl)pyrimidin-2-yl]phenyl]benzo[e][1,3]benzoxazole;2-[3,5-bis[4,6-di(quinolin-3-yl)pyrimidin-2-yl]phenyl]-[1,3]oxazolo[4,5-b]pyridine;2-[3,5-bis[4,6-di(quinolin-3-yl)pyrimidin-2-yl]phenyl]-[1,3]oxazolo[5,4-f][1,10]phenanthroline.
What is the SMILES notation for 2-[3,5-bis[4,6-di(quinolin-3-yl)pyrimidin-2-yl]phenyl]benzo[e][1,3]benzoxazole;2-[3,5-bis[4,6-di(quinolin-3-yl)pyrimidin-2-yl]phenyl]-[1,3]oxazolo[4,5-b]pyridine;2-[3,5-bis[4,6-di(quinolin-3-yl)pyrimidin-2-yl]phenyl]-[1,3]oxazolo[5,4-f][1,10]phenanthroline?
The canonical SMILES for 2-[3,5-bis[4,6-di(quinolin-3-yl)pyrimidin-2-yl]phenyl]benzo[e][1,3]benzoxazole;2-[3,5-bis[4,6-di(quinolin-3-yl)pyrimidin-2-yl]phenyl]-[1,3]oxazolo[4,5-b]pyridine;2-[3,5-bis[4,6-di(quinolin-3-yl)pyrimidin-2-yl]phenyl]-[1,3]oxazolo[5,4-f][1,10]phenanthroline is c1ccc2ncc(-c3cc(-c4cnc5ccccc5c4)nc(-c4cc(-c5nc(-c6cnc7ccccc7c6)cc(-c6cnc7ccccc7c6)n5)cc(-c5nc6c(ccc7ccccc76)o5)c4)n3)cc2c1.c1ccc2ncc(-c3cc(-c4cnc5ccccc5c4)nc(-c4cc(-c5nc(-c6cnc7ccccc7c6)cc(-c6cnc7ccccc7c6)n5)cc(-c5nc6c7cccnc7c7ncccc7c6o5)c4)n3)cc2c1.c1ccc2ncc(-c3cc(-c4cnc5ccccc5c4)nc(-c4cc(-c5nc(-c6cnc7ccccc7c6)cc(-c6cnc7ccccc7c6)n5)cc(-c5nc6ncccc6o5)c4)n3)cc2c1.
What is the InChIKey of 2-[3,5-bis[4,6-di(quinolin-3-yl)pyrimidin-2-yl]phenyl]benzo[e][1,3]benzoxazole;2-[3,5-bis[4,6-di(quinolin-3-yl)pyrimidin-2-yl]phenyl]-[1,3]oxazolo[4,5-b]pyridine;2-[3,5-bis[4,6-di(quinolin-3-yl)pyrimidin-2-yl]phenyl]-[1,3]oxazolo[5,4-f][1,10]phenanthroline?
The InChIKey is BQFMQPXCNVGOQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H35N11O.C61H35N9O.C56H32N10O/c1-5-17-49-36(11-1)23-43(32-66-49)53-30-54(44-24-37-12-2-6-18-50(37)67-33-44)71-61(70-53)40-27-41(29-42(28-40)63-74-59-47-15-9-21-64-57(47)58-48(60(59)75-63)16-10-22-65-58)62-72-55(45-25-38-13-3-7-19-51(38)68-34-45)31-56(73-62)46-26-39-14-4-8-20-52(39)69-35-46;1-6-16-48-36(11-1)21-22-57-58(48)70-61(71-57)43-28-41(59-66-53(44-23-37-12-2-7-17-49(37)62-32-44)30-54(67-59)45-24-38-13-3-8-18-50(38)63-33-45)27-42(29-43)60-68-55(46-25-39-14-4-9-19-51(39)64-34-46)31-56(69-60)47-26-40-15-5-10-20-52(40)65-35-47;1-5-14-44-33(10-1)20-40(29-58-44)48-27-49(41-21-34-11-2-6-15-45(34)59-30-41)63-53(62-48)37-24-38(26-39(25-37)56-66-55-52(67-56)18-9-19-57-55)54-64-50(42-22-35-12-3-7-16-46(35)60-31-42)28-51(65-54)43-23-36-13-4-8-17-47(36)61-32-43/h1-35H;1-35H;1-32H.
What are the key properties of 2-[3,5-bis[4,6-di(quinolin-3-yl)pyrimidin-2-yl]phenyl]benzo[e][1,3]benzoxazole;2-[3,5-bis[4,6-di(quinolin-3-yl)pyrimidin-2-yl]phenyl]-[1,3]oxazolo[4,5-b]pyridine;2-[3,5-bis[4,6-di(quinolin-3-yl)pyrimidin-2-yl]phenyl]-[1,3]oxazolo[5,4-f][1,10]phenanthroline?
2-[3,5-bis[4,6-di(quinolin-3-yl)pyrimidin-2-yl]phenyl]benzo[e][1,3]benzoxazole;2-[3,5-bis[4,6-di(quinolin-3-yl)pyrimidin-2-yl]phenyl]-[1,3]oxazolo[4,5-b]pyridine;2-[3,5-bis[4,6-di(quinolin-3-yl)pyrimidin-2-yl]phenyl]-[1,3]oxazolo[5,4-f][1,10]phenanthroline has a molecular weight of 2733.00 g/mol, XLogP of 41.45, 21 rotatable bonds, 0 hydrogen bond donors, and 33 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]benzo[e][1,3]benzoxazole;2-[3,5-bis[4,6-di(quinolin-3-yl)pyrimidin-2-yl]phenyl]-[1,3]oxazolo[4,5-b]pyridine;2-[3,5-bis[4,6-di(quinolin-3-yl)pyrimidin-2-yl]phenyl]-[1,3]oxazolo[5,4-f][1,10]phenanthroline is sourced from PubChem (CID 157428288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).