6,7-bis(3,6-ditert-butylcarbazol-9-yl)-3,4-bis(2,6-diphenylpyrimidin-4-yl)-1-phenylquinolin-2-one;4-[2,6-bis(2,6-diphenyl-4-pyridinyl)-4-pyridinyl]-6,7-bis(3,6-diphenylcarbazol-9-yl)-1-phenylquinolin-2-one;4-(2,6-diphenylpyrimidin-4-yl)-5,7-bis(3-phenylcarbazol-9-yl)chromen-2-one

C250H181N17O4 — CID 158836657

IUPAC6,7-bis(3,6-ditert-butylcarbazol-9-yl)-3,4-bis(2,6-diphenylpyrimidin-4-yl)-1-phenylquinolin-2-one;4-[2,6-bis(2,6-diphenyl-4-pyridinyl)-4-pyridinyl]-6,7-bis(3,6-diphenylcarbazol-9-yl)-1-phenylquinolin-2-one;4-(2,6-diphenylpyrimidin-4-yl)-5,7-bis(3-phenylcarbazol-9-yl)chromen-2-one
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc2c(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)c(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)c(=O)n(-c3ccccc3)c2cc1-n1c2ccc(C(C)(C)C)cc2c2cc(C(C)(C)C)ccc21.O=c1cc(-c2cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)c3)nc(-c3cc(-c4ccccc4)nc(-c4ccccc4)c3)c2)c2cc(-n3c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)ccc43)c(-n3c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)ccc43)cc2n1-c1ccccc1.O=c1cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c2c(-n3c4ccccc4c4cc(-c5ccccc5)ccc43)cc(-n3c4ccccc4c4cc(-c5ccccc5)ccc43)cc2o1
InChIInChI=1S/C102H66N6O.C87H77N7O.C61H38N4O2/c109-102-65-83(79-58-93(80-60-89(71-36-18-5-19-37-71)103-90(61-80)72-38-20-6-21-39-72)105-94(59-79)81-62-91(73-40-22-7-23-41-73)104-92(63-81)74-42-24-8-25-43-74)88-64-100(107-95-50-46-75(67-28-10-1-11-29-67)54-84(95)85-55-76(47-51-96(85)107)68-30-12-2-13-31-68)101(66-99(88)106(102)82-44-26-9-27-45-82)108-97-52-48-77(69-32-14-3-15-33-69)56-86(97)87-57-78(49-53-98(87)108)70-34-16-4-17-35-70;1-84(2,3)58-38-42-72-63(46-58)64-47-59(85(4,5)6)39-43-73(64)93(72)77-50-67-76(53-78(77)94-74-44-40-60(86(7,8)9)48-65(74)66-49-61(87(10,11)12)41-45-75(66)94)92(62-36-26-17-27-37-62)83(95)80(71-52-69(55-30-20-14-21-31-55)89-82(91-71)57-34-24-16-25-35-57)79(67)70-51-68(54-28-18-13-19-29-54)88-81(90-70)56-32-22-15-23-33-56;66-59-37-50(52-38-51(41-21-9-3-10-22-41)62-61(63-52)42-23-11-4-12-24-42)60-57(65-54-28-16-14-26-47(54)49-34-44(30-32-56(49)65)40-19-7-2-8-20-40)35-45(36-58(60)67-59)64-53-27-15-13-25-46(53)48-33-43(29-31-55(48)64)39-17-5-1-6-18-39/h1-66H;13-53H,1-12H3;1-38H
InChIKeyIXSLQYVWZPRVHC-UHFFFAOYSA-N
MW3487.31 g/mol
LogP62.78
Rot. Bonds30

About 6,7-bis(3,6-ditert-butylcarbazol-9-yl)-3,4-bis(2,6-diphenylpyrimidin-4-yl)-1-phenylquinolin-2-one;4-[2,6-bis(2,6-diphenyl-4-pyridinyl)-4-pyridinyl]-6,7-bis(3,6-diphenylcarbazol-9-yl)-1-phenylquinolin-2-one;4-(2,6-diphenylpyrimidin-4-yl)-5,7-bis(3-phenylcarbazol-9-yl)chromen-2-one

6,7-bis(3,6-ditert-butylcarbazol-9-yl)-3,4-bis(2,6-diphenylpyrimidin-4-yl)-1-phenylquinolin-2-one;4-[2,6-bis(2,6-diphenyl-4-pyridinyl)-4-pyridinyl]-6,7-bis(3,6-diphenylcarbazol-9-yl)-1-phenylquinolin-2-one;4-(2,6-diphenylpyrimidin-4-yl)-5,7-bis(3-phenylcarbazol-9-yl)chromen-2-one (PubChem CID 158836657) has the molecular formula C250H181N17O4 and a molecular weight of 3487.31 g/mol. Its IUPAC name is 6,7-bis(3,6-ditert-butylcarbazol-9-yl)-3,4-bis(2,6-diphenylpyrimidin-4-yl)-1-phenylquinolin-2-one;4-[2,6-bis(2,6-diphenyl-4-pyridinyl)-4-pyridinyl]-6,7-bis(3,6-diphenylcarbazol-9-yl)-1-phenylquinolin-2-one;4-(2,6-diphenylpyrimidin-4-yl)-5,7-bis(3-phenylcarbazol-9-yl)chromen-2-one.

Molecular Properties

Compound Name6,7-bis(3,6-ditert-butylcarbazol-9-yl)-3,4-bis(2,6-diphenylpyrimidin-4-yl)-1-phenylquinolin-2-one;4-[2,6-bis(2,6-diphenyl-4-pyridinyl)-4-pyridinyl]-6,7-bis(3,6-diphenylcarbazol-9-yl)-1-phenylquinolin-2-one;4-(2,6-diphenylpyrimidin-4-yl)-5,7-bis(3-phenylcarbazol-9-yl)chromen-2-one
PubChem CID158836657
Molecular FormulaC250H181N17O4
Molecular Weight3487.31 g/mol
Exact Mass3484.45
IUPAC Name6,7-bis(3,6-ditert-butylcarbazol-9-yl)-3,4-bis(2,6-diphenylpyrimidin-4-yl)-1-phenylquinolin-2-one;4-[2,6-bis(2,6-diphenyl-4-pyridinyl)-4-pyridinyl]-6,7-bis(3,6-diphenylcarbazol-9-yl)-1-phenylquinolin-2-one;4-(2,6-diphenylpyrimidin-4-yl)-5,7-bis(3-phenylcarbazol-9-yl)chromen-2-one
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc2c(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)c(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)c(=O)n(-c3ccccc3)c2cc1-n1c2ccc(C(C)(C)C)cc2c2cc(C(C)(C)C)ccc21.O=c1cc(-c2cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)c3)nc(-c3cc(-c4ccccc4)nc(-c4ccccc4)c3)c2)c2cc(-n3c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)ccc43)c(-n3c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)ccc43)cc2n1-c1ccccc1.O=c1cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c2c(-n3c4ccccc4c4cc(-c5ccccc5)ccc43)cc(-n3c4ccccc4c4cc(-c5ccccc5)ccc43)cc2o1
InChIInChI=1S/C102H66N6O.C87H77N7O.C61H38N4O2/c109-102-65-83(79-58-93(80-60-89(71-36-18-5-19-37-71)103-90(61-80)72-38-20-6-21-39-72)105-94(59-79)81-62-91(73-40-22-7-23-41-73)104-92(63-81)74-42-24-8-25-43-74)88-64-100(107-95-50-46-75(67-28-10-1-11-29-67)54-84(95)85-55-76(47-51-96(85)107)68-30-12-2-13-31-68)101(66-99(88)106(102)82-44-26-9-27-45-82)108-97-52-48-77(69-32-14-3-15-33-69)56-86(97)87-57-78(49-53-98(87)108)70-34-16-4-17-35-70;1-84(2,3)58-38-42-72-63(46-58)64-47-59(85(4,5)6)39-43-73(64)93(72)77-50-67-76(53-78(77)94-74-44-40-60(86(7,8)9)48-65(74)66-49-61(87(10,11)12)41-45-75(66)94)92(62-36-26-17-27-37-62)83(95)80(71-52-69(55-30-20-14-21-31-55)89-82(91-71)57-34-24-16-25-35-57)79(67)70-51-68(54-28-18-13-19-29-54)88-81(90-70)56-32-22-15-23-33-56;66-59-37-50(52-38-51(41-21-9-3-10-22-41)62-61(63-52)42-23-11-4-12-24-42)60-57(65-54-28-16-14-26-47(54)49-34-44(30-32-56(49)65)40-19-7-2-8-20-40)35-45(36-58(60)67-59)64-53-27-15-13-25-46(53)48-33-43(29-31-55(48)64)39-17-5-1-6-18-39/h1-66H;13-53H,1-12H3;1-38H
InChIKeyIXSLQYVWZPRVHC-UHFFFAOYSA-N
XLogP62.78
TPSA219.80 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds30
Heavy Atoms271
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003487.31
LogP ≤ 562.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 6,7-bis(3,6-ditert-butylcarbazol-9-yl)-3,4-bis(2,6-diphenylpyrimidin-4-yl)-1-phenylquinolin-2-one;4-[2,6-bis(2,6-diphenyl-4-pyridinyl)-4-pyridinyl]-6,7-bis(3,6-diphenylcarbazol-9-yl)-1-phenylquinolin-2-one;4-(2,6-diphenylpyrimidin-4-yl)-5,7-bis(3-phenylcarbazol-9-yl)chromen-2-one with MolForge

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Related Compounds

3,6-bis(2,6-diphenyl-4-pyridinyl)-9-phenylcarbazole;3,6-ditert-butyl-9-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazole;9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3,6-diphenylcarbazole
CID 159534623
3-tert-butyl-9-[3-(3-tert-butylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole
CID 150821440
3-(6,9-diphenylcarbazol-3-yl)-9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenylcarbazole;9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-3-phenyl-6-(9-phenylcarbazol-3-yl)carbazole
CID 161143744
3-[9-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazol-3-yl]-9-(4-phenylphenyl)carbazole;3-(9-phenylcarbazol-3-yl)-9-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazole
CID 158332871
3,6-ditert-butyl-9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole
CID 146654325
9-phenyl-3-[4-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]naphthalen-1-yl]phenyl]carbazole
CID 167237307
2-[9-[4-[4-(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]carbazol-3-yl]-9-phenylcarbazole;2-[9-[4-[4-(4,6-diphenyl-2-pyridinyl)phenyl]phenyl]carbazol-3-yl]-9-phenylcarbazole;3-[9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazol-2-yl]-9-phenylcarbazole;2-[9-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 160745522
2-[9-[4-(2,6-diphenyl-4-pyridinyl)phenyl]carbazol-3-yl]-9-phenylcarbazole;2-[9-[4-(4,6-diphenyl-2-pyridinyl)phenyl]carbazol-3-yl]-9-phenylcarbazole;2-[9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole;2-[9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole;2-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]-9-phenylcarbazole;2-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 161155963
3-carbazol-9-yl-9-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-6-(9-phenylcarbazol-3-yl)carbazole;3-carbazol-9-yl-9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-(9-phenylcarbazol-3-yl)carbazole
CID 162231924
2-[9-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]carbazol-3-yl]-9-phenylcarbazole;2-[9-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 160933001
3-[4-[6-[3,5-bis(9-phenylcarbazol-3-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-9-phenylcarbazole
CID 58527032
9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-[9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]carbazole
CID 140923164

Frequently Asked Questions

What is the IUPAC name of 6,7-bis(3,6-ditert-butylcarbazol-9-yl)-3,4-bis(2,6-diphenylpyrimidin-4-yl)-1-phenylquinolin-2-one;4-[2,6-bis(2,6-diphenyl-4-pyridinyl)-4-pyridinyl]-6,7-bis(3,6-diphenylcarbazol-9-yl)-1-phenylquinolin-2-one;4-(2,6-diphenylpyrimidin-4-yl)-5,7-bis(3-phenylcarbazol-9-yl)chromen-2-one?
The IUPAC name of 6,7-bis(3,6-ditert-butylcarbazol-9-yl)-3,4-bis(2,6-diphenylpyrimidin-4-yl)-1-phenylquinolin-2-one;4-[2,6-bis(2,6-diphenyl-4-pyridinyl)-4-pyridinyl]-6,7-bis(3,6-diphenylcarbazol-9-yl)-1-phenylquinolin-2-one;4-(2,6-diphenylpyrimidin-4-yl)-5,7-bis(3-phenylcarbazol-9-yl)chromen-2-one (CID 158836657) is 6,7-bis(3,6-ditert-butylcarbazol-9-yl)-3,4-bis(2,6-diphenylpyrimidin-4-yl)-1-phenylquinolin-2-one;4-[2,6-bis(2,6-diphenyl-4-pyridinyl)-4-pyridinyl]-6,7-bis(3,6-diphenylcarbazol-9-yl)-1-phenylquinolin-2-one;4-(2,6-diphenylpyrimidin-4-yl)-5,7-bis(3-phenylcarbazol-9-yl)chromen-2-one.
What is the SMILES notation for 6,7-bis(3,6-ditert-butylcarbazol-9-yl)-3,4-bis(2,6-diphenylpyrimidin-4-yl)-1-phenylquinolin-2-one;4-[2,6-bis(2,6-diphenyl-4-pyridinyl)-4-pyridinyl]-6,7-bis(3,6-diphenylcarbazol-9-yl)-1-phenylquinolin-2-one;4-(2,6-diphenylpyrimidin-4-yl)-5,7-bis(3-phenylcarbazol-9-yl)chromen-2-one?
The canonical SMILES for 6,7-bis(3,6-ditert-butylcarbazol-9-yl)-3,4-bis(2,6-diphenylpyrimidin-4-yl)-1-phenylquinolin-2-one;4-[2,6-bis(2,6-diphenyl-4-pyridinyl)-4-pyridinyl]-6,7-bis(3,6-diphenylcarbazol-9-yl)-1-phenylquinolin-2-one;4-(2,6-diphenylpyrimidin-4-yl)-5,7-bis(3-phenylcarbazol-9-yl)chromen-2-one is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc2c(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)c(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)c(=O)n(-c3ccccc3)c2cc1-n1c2ccc(C(C)(C)C)cc2c2cc(C(C)(C)C)ccc21.O=c1cc(-c2cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)c3)nc(-c3cc(-c4ccccc4)nc(-c4ccccc4)c3)c2)c2cc(-n3c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)ccc43)c(-n3c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)ccc43)cc2n1-c1ccccc1.O=c1cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c2c(-n3c4ccccc4c4cc(-c5ccccc5)ccc43)cc(-n3c4ccccc4c4cc(-c5ccccc5)ccc43)cc2o1.
What is the InChIKey of 6,7-bis(3,6-ditert-butylcarbazol-9-yl)-3,4-bis(2,6-diphenylpyrimidin-4-yl)-1-phenylquinolin-2-one;4-[2,6-bis(2,6-diphenyl-4-pyridinyl)-4-pyridinyl]-6,7-bis(3,6-diphenylcarbazol-9-yl)-1-phenylquinolin-2-one;4-(2,6-diphenylpyrimidin-4-yl)-5,7-bis(3-phenylcarbazol-9-yl)chromen-2-one?
The InChIKey is IXSLQYVWZPRVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H66N6O.C87H77N7O.C61H38N4O2/c109-102-65-83(79-58-93(80-60-89(71-36-18-5-19-37-71)103-90(61-80)72-38-20-6-21-39-72)105-94(59-79)81-62-91(73-40-22-7-23-41-73)104-92(63-81)74-42-24-8-25-43-74)88-64-100(107-95-50-46-75(67-28-10-1-11-29-67)54-84(95)85-55-76(47-51-96(85)107)68-30-12-2-13-31-68)101(66-99(88)106(102)82-44-26-9-27-45-82)108-97-52-48-77(69-32-14-3-15-33-69)56-86(97)87-57-78(49-53-98(87)108)70-34-16-4-17-35-70;1-84(2,3)58-38-42-72-63(46-58)64-47-59(85(4,5)6)39-43-73(64)93(72)77-50-67-76(53-78(77)94-74-44-40-60(86(7,8)9)48-65(74)66-49-61(87(10,11)12)41-45-75(66)94)92(62-36-26-17-27-37-62)83(95)80(71-52-69(55-30-20-14-21-31-55)89-82(91-71)57-34-24-16-25-35-57)79(67)70-51-68(54-28-18-13-19-29-54)88-81(90-70)56-32-22-15-23-33-56;66-59-37-50(52-38-51(41-21-9-3-10-22-41)62-61(63-52)42-23-11-4-12-24-42)60-57(65-54-28-16-14-26-47(54)49-34-44(30-32-56(49)65)40-19-7-2-8-20-40)35-45(36-58(60)67-59)64-53-27-15-13-25-46(53)48-33-43(29-31-55(48)64)39-17-5-1-6-18-39/h1-66H;13-53H,1-12H3;1-38H.
What are the key properties of 6,7-bis(3,6-ditert-butylcarbazol-9-yl)-3,4-bis(2,6-diphenylpyrimidin-4-yl)-1-phenylquinolin-2-one;4-[2,6-bis(2,6-diphenyl-4-pyridinyl)-4-pyridinyl]-6,7-bis(3,6-diphenylcarbazol-9-yl)-1-phenylquinolin-2-one;4-(2,6-diphenylpyrimidin-4-yl)-5,7-bis(3-phenylcarbazol-9-yl)chromen-2-one?
6,7-bis(3,6-ditert-butylcarbazol-9-yl)-3,4-bis(2,6-diphenylpyrimidin-4-yl)-1-phenylquinolin-2-one;4-[2,6-bis(2,6-diphenyl-4-pyridinyl)-4-pyridinyl]-6,7-bis(3,6-diphenylcarbazol-9-yl)-1-phenylquinolin-2-one;4-(2,6-diphenylpyrimidin-4-yl)-5,7-bis(3-phenylcarbazol-9-yl)chromen-2-one has a molecular weight of 3487.31 g/mol, XLogP of 62.78, 30 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-bis(3,6-ditert-butylcarbazol-9-yl)-3,4-bis(2,6-diphenylpyrimidin-4-yl)-1-phenylquinolin-2-one;4-[2,6-bis(2,6-diphenyl-4-pyridinyl)-4-pyridinyl]-6,7-bis(3,6-diphenylcarbazol-9-yl)-1-phenylquinolin-2-one;4-(2,6-diphenylpyrimidin-4-yl)-5,7-bis(3-phenylcarbazol-9-yl)chromen-2-one is sourced from PubChem (CID 158836657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).