2-[3-(2,6-dimethyl-4-pyridinyl)-2,4,5,6-tetrakis(3-phenylcarbazol-9-yl)phenyl]-1,3-benzoxazole;9-[2-(2,6-dimethyl-3-pyridinyl)-3,4,5-tris(3-phenylcarbazol-9-yl)-6-pyridin-4-ylphenyl]-3-phenylcarbazole;9-[2-(3,5-diphenylpyridin-1-ium-1-yl)-3,5,6-tris(3-methylcarbazol-9-yl)-4-pyridin-4-ylphenyl]-3-methylcarbazole

C262H177N18O+ — CID 157385883

IUPAC2-[3-(2,6-dimethyl-4-pyridinyl)-2,4,5,6-tetrakis(3-phenylcarbazol-9-yl)phenyl]-1,3-benzoxazole;9-[2-(2,6-dimethyl-3-pyridinyl)-3,4,5-tris(3-phenylcarbazol-9-yl)-6-pyridin-4-ylphenyl]-3-phenylcarbazole;9-[2-(3,5-diphenylpyridin-1-ium-1-yl)-3,5,6-tris(3-methylcarbazol-9-yl)-4-pyridin-4-ylphenyl]-3-methylcarbazole
SMILESCc1cc(-c2c(-n3c4ccccc4c4cc(-c5ccccc5)ccc43)c(-c3nc4ccccc4o3)c(-n3c4ccccc4c4cc(-c5ccccc5)ccc43)c(-n3c4ccccc4c4cc(-c5ccccc5)ccc43)c2-n2c3ccccc3c3cc(-c4ccccc4)ccc32)cc(C)n1.Cc1ccc(-c2c(-n3c4ccccc4c4cc(-c5ccccc5)ccc43)c(-c3ccncc3)c(-n3c4ccccc4c4cc(-c5ccccc5)ccc43)c(-n3c4ccccc4c4cc(-c5ccccc5)ccc43)c2-n2c3ccccc3c3cc(-c4ccccc4)ccc32)c(C)n1.Cc1ccc2c(c1)c1ccccc1n2-c1c(-c2ccncc2)c(-n2c3ccccc3c3cc(C)ccc32)c(-[n+]2cc(-c3ccccc3)cc(-c3ccccc3)c2)c(-n2c3ccccc3c3cc(C)ccc32)c1-n1c2ccccc2c2cc(C)ccc21
InChIInChI=1S/C92H60N6O.C90H60N6.C80H57N6/c1-57-51-67(52-58(2)93-57)86-88(95-77-38-20-15-33-68(77)72-53-63(43-47-81(72)95)59-25-7-3-8-26-59)87(92-94-76-37-19-24-42-85(76)99-92)90(97-79-40-22-17-35-70(79)74-55-65(45-49-83(74)97)61-29-11-5-12-30-61)91(98-80-41-23-18-36-71(80)75-56-66(46-50-84(75)98)62-31-13-6-14-32-62)89(86)96-78-39-21-16-34-69(78)73-54-64(44-48-82(73)96)60-27-9-4-10-28-60;1-57-39-44-68(58(2)92-57)86-87(93-77-35-19-15-31-69(77)73-53-64(40-45-81(73)93)59-23-7-3-8-24-59)85(63-49-51-91-52-50-63)88(94-78-36-20-16-32-70(78)74-54-65(41-46-82(74)94)60-25-9-4-10-26-60)90(96-80-38-22-18-34-72(80)76-56-67(43-48-84(76)96)62-29-13-6-14-30-62)89(86)95-79-37-21-17-33-71(79)75-55-66(42-47-83(75)95)61-27-11-5-12-28-61;1-50-31-35-71-63(43-50)59-23-11-15-27-67(59)83(71)76-75(56-39-41-81-42-40-56)77(84-68-28-16-12-24-60(68)64-44-51(2)32-36-72(64)84)79(85-69-29-17-13-25-61(69)65-45-52(3)33-37-73(65)85)80(86-70-30-18-14-26-62(70)66-46-53(4)34-38-74(66)86)78(76)82-48-57(54-19-7-5-8-20-54)47-58(49-82)55-21-9-6-10-22-55/h3-56H,1-2H3;3-56H,1-2H3;5-49H,1-4H3/q;;+1
InChIKeyRZABGBUIRPJPGZ-UHFFFAOYSA-N
MW3593.42 g/mol
LogP67.70
Rot. Bonds28

About 2-[3-(2,6-dimethyl-4-pyridinyl)-2,4,5,6-tetrakis(3-phenylcarbazol-9-yl)phenyl]-1,3-benzoxazole;9-[2-(2,6-dimethyl-3-pyridinyl)-3,4,5-tris(3-phenylcarbazol-9-yl)-6-pyridin-4-ylphenyl]-3-phenylcarbazole;9-[2-(3,5-diphenylpyridin-1-ium-1-yl)-3,5,6-tris(3-methylcarbazol-9-yl)-4-pyridin-4-ylphenyl]-3-methylcarbazole

2-[3-(2,6-dimethyl-4-pyridinyl)-2,4,5,6-tetrakis(3-phenylcarbazol-9-yl)phenyl]-1,3-benzoxazole;9-[2-(2,6-dimethyl-3-pyridinyl)-3,4,5-tris(3-phenylcarbazol-9-yl)-6-pyridin-4-ylphenyl]-3-phenylcarbazole;9-[2-(3,5-diphenylpyridin-1-ium-1-yl)-3,5,6-tris(3-methylcarbazol-9-yl)-4-pyridin-4-ylphenyl]-3-methylcarbazole (PubChem CID 157385883) has the molecular formula C262H177N18O+ and a molecular weight of 3593.42 g/mol. Its IUPAC name is 2-[3-(2,6-dimethyl-4-pyridinyl)-2,4,5,6-tetrakis(3-phenylcarbazol-9-yl)phenyl]-1,3-benzoxazole;9-[2-(2,6-dimethyl-3-pyridinyl)-3,4,5-tris(3-phenylcarbazol-9-yl)-6-pyridin-4-ylphenyl]-3-phenylcarbazole;9-[2-(3,5-diphenylpyridin-1-ium-1-yl)-3,5,6-tris(3-methylcarbazol-9-yl)-4-pyridin-4-ylphenyl]-3-methylcarbazole.

Molecular Properties

Compound Name2-[3-(2,6-dimethyl-4-pyridinyl)-2,4,5,6-tetrakis(3-phenylcarbazol-9-yl)phenyl]-1,3-benzoxazole;9-[2-(2,6-dimethyl-3-pyridinyl)-3,4,5-tris(3-phenylcarbazol-9-yl)-6-pyridin-4-ylphenyl]-3-phenylcarbazole;9-[2-(3,5-diphenylpyridin-1-ium-1-yl)-3,5,6-tris(3-methylcarbazol-9-yl)-4-pyridin-4-ylphenyl]-3-methylcarbazole
PubChem CID157385883
Molecular FormulaC262H177N18O+
Molecular Weight3593.42 g/mol
Exact Mass3590.43
IUPAC Name2-[3-(2,6-dimethyl-4-pyridinyl)-2,4,5,6-tetrakis(3-phenylcarbazol-9-yl)phenyl]-1,3-benzoxazole;9-[2-(2,6-dimethyl-3-pyridinyl)-3,4,5-tris(3-phenylcarbazol-9-yl)-6-pyridin-4-ylphenyl]-3-phenylcarbazole;9-[2-(3,5-diphenylpyridin-1-ium-1-yl)-3,5,6-tris(3-methylcarbazol-9-yl)-4-pyridin-4-ylphenyl]-3-methylcarbazole
SMILESCc1cc(-c2c(-n3c4ccccc4c4cc(-c5ccccc5)ccc43)c(-c3nc4ccccc4o3)c(-n3c4ccccc4c4cc(-c5ccccc5)ccc43)c(-n3c4ccccc4c4cc(-c5ccccc5)ccc43)c2-n2c3ccccc3c3cc(-c4ccccc4)ccc32)cc(C)n1.Cc1ccc(-c2c(-n3c4ccccc4c4cc(-c5ccccc5)ccc43)c(-c3ccncc3)c(-n3c4ccccc4c4cc(-c5ccccc5)ccc43)c(-n3c4ccccc4c4cc(-c5ccccc5)ccc43)c2-n2c3ccccc3c3cc(-c4ccccc4)ccc32)c(C)n1.Cc1ccc2c(c1)c1ccccc1n2-c1c(-c2ccncc2)c(-n2c3ccccc3c3cc(C)ccc32)c(-[n+]2cc(-c3ccccc3)cc(-c3ccccc3)c2)c(-n2c3ccccc3c3cc(C)ccc32)c1-n1c2ccccc2c2cc(C)ccc21
InChIInChI=1S/C92H60N6O.C90H60N6.C80H57N6/c1-57-51-67(52-58(2)93-57)86-88(95-77-38-20-15-33-68(77)72-53-63(43-47-81(72)95)59-25-7-3-8-26-59)87(92-94-76-37-19-24-42-85(76)99-92)90(97-79-40-22-17-35-70(79)74-55-65(45-49-83(74)97)61-29-11-5-12-30-61)91(98-80-41-23-18-36-71(80)75-56-66(46-50-84(75)98)62-31-13-6-14-32-62)89(86)96-78-39-21-16-34-69(78)73-54-64(44-48-82(73)96)60-27-9-4-10-28-60;1-57-39-44-68(58(2)92-57)86-87(93-77-35-19-15-31-69(77)73-53-64(40-45-81(73)93)59-23-7-3-8-24-59)85(63-49-51-91-52-50-63)88(94-78-36-20-16-32-70(78)74-54-65(41-46-82(74)94)60-25-9-4-10-26-60)90(96-80-38-22-18-34-72(80)76-56-67(43-48-84(76)96)62-29-13-6-14-30-62)89(86)95-79-37-21-17-33-71(79)75-55-66(42-47-83(75)95)61-27-11-5-12-28-61;1-50-31-35-71-63(43-50)59-23-11-15-27-67(59)83(71)76-75(56-39-41-81-42-40-56)77(84-68-28-16-12-24-60(68)64-44-51(2)32-36-72(64)84)79(85-69-29-17-13-25-61(69)65-45-52(3)33-37-73(65)85)80(86-70-30-18-14-26-62(70)66-46-53(4)34-38-74(66)86)78(76)82-48-57(54-19-7-5-8-20-54)47-58(49-82)55-21-9-6-10-22-55/h3-56H,1-2H3;3-56H,1-2H3;5-49H,1-4H3/q;;+1
InChIKeyRZABGBUIRPJPGZ-UHFFFAOYSA-N
XLogP67.70
TPSA140.63 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds28
Heavy Atoms281
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003593.42
LogP ≤ 567.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[3-(2,6-dimethyl-4-pyridinyl)-2,4,5,6-tetrakis(3-phenylcarbazol-9-yl)phenyl]-1,3-benzoxazole;9-[2-(2,6-dimethyl-3-pyridinyl)-3,4,5-tris(3-phenylcarbazol-9-yl)-6-pyridin-4-ylphenyl]-3-phenylcarbazole;9-[2-(3,5-diphenylpyridin-1-ium-1-yl)-3,5,6-tris(3-methylcarbazol-9-yl)-4-pyridin-4-ylphenyl]-3-methylcarbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,6-dimethyl-4-pyridinyl)-2,4,5,6-tetrakis(3-phenylcarbazol-9-yl)phenyl]-1,3-benzoxazole;9-[2-(2,6-dimethyl-3-pyridinyl)-3,4,5-tris(3-phenylcarbazol-9-yl)-6-pyridin-4-ylphenyl]-3-phenylcarbazole;9-[2-(3,5-diphenylpyridin-1-ium-1-yl)-3,5,6-tris(3-methylcarbazol-9-yl)-4-pyridin-4-ylphenyl]-3-methylcarbazole?
The IUPAC name of 2-[3-(2,6-dimethyl-4-pyridinyl)-2,4,5,6-tetrakis(3-phenylcarbazol-9-yl)phenyl]-1,3-benzoxazole;9-[2-(2,6-dimethyl-3-pyridinyl)-3,4,5-tris(3-phenylcarbazol-9-yl)-6-pyridin-4-ylphenyl]-3-phenylcarbazole;9-[2-(3,5-diphenylpyridin-1-ium-1-yl)-3,5,6-tris(3-methylcarbazol-9-yl)-4-pyridin-4-ylphenyl]-3-methylcarbazole (CID 157385883) is 2-[3-(2,6-dimethyl-4-pyridinyl)-2,4,5,6-tetrakis(3-phenylcarbazol-9-yl)phenyl]-1,3-benzoxazole;9-[2-(2,6-dimethyl-3-pyridinyl)-3,4,5-tris(3-phenylcarbazol-9-yl)-6-pyridin-4-ylphenyl]-3-phenylcarbazole;9-[2-(3,5-diphenylpyridin-1-ium-1-yl)-3,5,6-tris(3-methylcarbazol-9-yl)-4-pyridin-4-ylphenyl]-3-methylcarbazole.
What is the SMILES notation for 2-[3-(2,6-dimethyl-4-pyridinyl)-2,4,5,6-tetrakis(3-phenylcarbazol-9-yl)phenyl]-1,3-benzoxazole;9-[2-(2,6-dimethyl-3-pyridinyl)-3,4,5-tris(3-phenylcarbazol-9-yl)-6-pyridin-4-ylphenyl]-3-phenylcarbazole;9-[2-(3,5-diphenylpyridin-1-ium-1-yl)-3,5,6-tris(3-methylcarbazol-9-yl)-4-pyridin-4-ylphenyl]-3-methylcarbazole?
The canonical SMILES for 2-[3-(2,6-dimethyl-4-pyridinyl)-2,4,5,6-tetrakis(3-phenylcarbazol-9-yl)phenyl]-1,3-benzoxazole;9-[2-(2,6-dimethyl-3-pyridinyl)-3,4,5-tris(3-phenylcarbazol-9-yl)-6-pyridin-4-ylphenyl]-3-phenylcarbazole;9-[2-(3,5-diphenylpyridin-1-ium-1-yl)-3,5,6-tris(3-methylcarbazol-9-yl)-4-pyridin-4-ylphenyl]-3-methylcarbazole is Cc1cc(-c2c(-n3c4ccccc4c4cc(-c5ccccc5)ccc43)c(-c3nc4ccccc4o3)c(-n3c4ccccc4c4cc(-c5ccccc5)ccc43)c(-n3c4ccccc4c4cc(-c5ccccc5)ccc43)c2-n2c3ccccc3c3cc(-c4ccccc4)ccc32)cc(C)n1.Cc1ccc(-c2c(-n3c4ccccc4c4cc(-c5ccccc5)ccc43)c(-c3ccncc3)c(-n3c4ccccc4c4cc(-c5ccccc5)ccc43)c(-n3c4ccccc4c4cc(-c5ccccc5)ccc43)c2-n2c3ccccc3c3cc(-c4ccccc4)ccc32)c(C)n1.Cc1ccc2c(c1)c1ccccc1n2-c1c(-c2ccncc2)c(-n2c3ccccc3c3cc(C)ccc32)c(-[n+]2cc(-c3ccccc3)cc(-c3ccccc3)c2)c(-n2c3ccccc3c3cc(C)ccc32)c1-n1c2ccccc2c2cc(C)ccc21.
What is the InChIKey of 2-[3-(2,6-dimethyl-4-pyridinyl)-2,4,5,6-tetrakis(3-phenylcarbazol-9-yl)phenyl]-1,3-benzoxazole;9-[2-(2,6-dimethyl-3-pyridinyl)-3,4,5-tris(3-phenylcarbazol-9-yl)-6-pyridin-4-ylphenyl]-3-phenylcarbazole;9-[2-(3,5-diphenylpyridin-1-ium-1-yl)-3,5,6-tris(3-methylcarbazol-9-yl)-4-pyridin-4-ylphenyl]-3-methylcarbazole?
The InChIKey is RZABGBUIRPJPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H60N6O.C90H60N6.C80H57N6/c1-57-51-67(52-58(2)93-57)86-88(95-77-38-20-15-33-68(77)72-53-63(43-47-81(72)95)59-25-7-3-8-26-59)87(92-94-76-37-19-24-42-85(76)99-92)90(97-79-40-22-17-35-70(79)74-55-65(45-49-83(74)97)61-29-11-5-12-30-61)91(98-80-41-23-18-36-71(80)75-56-66(46-50-84(75)98)62-31-13-6-14-32-62)89(86)96-78-39-21-16-34-69(78)73-54-64(44-48-82(73)96)60-27-9-4-10-28-60;1-57-39-44-68(58(2)92-57)86-87(93-77-35-19-15-31-69(77)73-53-64(40-45-81(73)93)59-23-7-3-8-24-59)85(63-49-51-91-52-50-63)88(94-78-36-20-16-32-70(78)74-54-65(41-46-82(74)94)60-25-9-4-10-26-60)90(96-80-38-22-18-34-72(80)76-56-67(43-48-84(76)96)62-29-13-6-14-30-62)89(86)95-79-37-21-17-33-71(79)75-55-66(42-47-83(75)95)61-27-11-5-12-28-61;1-50-31-35-71-63(43-50)59-23-11-15-27-67(59)83(71)76-75(56-39-41-81-42-40-56)77(84-68-28-16-12-24-60(68)64-44-51(2)32-36-72(64)84)79(85-69-29-17-13-25-61(69)65-45-52(3)33-37-73(65)85)80(86-70-30-18-14-26-62(70)66-46-53(4)34-38-74(66)86)78(76)82-48-57(54-19-7-5-8-20-54)47-58(49-82)55-21-9-6-10-22-55/h3-56H,1-2H3;3-56H,1-2H3;5-49H,1-4H3/q;;+1.
What are the key properties of 2-[3-(2,6-dimethyl-4-pyridinyl)-2,4,5,6-tetrakis(3-phenylcarbazol-9-yl)phenyl]-1,3-benzoxazole;9-[2-(2,6-dimethyl-3-pyridinyl)-3,4,5-tris(3-phenylcarbazol-9-yl)-6-pyridin-4-ylphenyl]-3-phenylcarbazole;9-[2-(3,5-diphenylpyridin-1-ium-1-yl)-3,5,6-tris(3-methylcarbazol-9-yl)-4-pyridin-4-ylphenyl]-3-methylcarbazole?
2-[3-(2,6-dimethyl-4-pyridinyl)-2,4,5,6-tetrakis(3-phenylcarbazol-9-yl)phenyl]-1,3-benzoxazole;9-[2-(2,6-dimethyl-3-pyridinyl)-3,4,5-tris(3-phenylcarbazol-9-yl)-6-pyridin-4-ylphenyl]-3-phenylcarbazole;9-[2-(3,5-diphenylpyridin-1-ium-1-yl)-3,5,6-tris(3-methylcarbazol-9-yl)-4-pyridin-4-ylphenyl]-3-methylcarbazole has a molecular weight of 3593.42 g/mol, XLogP of 67.70, 28 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,6-dimethyl-4-pyridinyl)-2,4,5,6-tetrakis(3-phenylcarbazol-9-yl)phenyl]-1,3-benzoxazole;9-[2-(2,6-dimethyl-3-pyridinyl)-3,4,5-tris(3-phenylcarbazol-9-yl)-6-pyridin-4-ylphenyl]-3-phenylcarbazole;9-[2-(3,5-diphenylpyridin-1-ium-1-yl)-3,5,6-tris(3-methylcarbazol-9-yl)-4-pyridin-4-ylphenyl]-3-methylcarbazole is sourced from PubChem (CID 157385883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).