3,5-bis(3,6-ditert-butylcarbazol-9-yl)-2,6-bis(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)benzonitrile;3-(3,6-ditert-butylcarbazol-9-yl)-2,6-bis(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)-5-phenylbenzonitrile;5-[2-(3,6-ditert-butylcarbazol-9-yl)-5-(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)-3-isocyano-4-phenylphenyl]-2,9-diphenylbenzimidazolo[1,2-a]benzimidazole

C263H205N25 — CID 160698068

IUPAC3,5-bis(3,6-ditert-butylcarbazol-9-yl)-2,6-bis(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)benzonitrile;3-(3,6-ditert-butylcarbazol-9-yl)-2,6-bis(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)-5-phenylbenzonitrile;5-[2-(3,6-ditert-butylcarbazol-9-yl)-5-(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)-3-isocyano-4-phenylphenyl]-2,9-diphenylbenzimidazolo[1,2-a]benzimidazole
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc(-c2ccccc2)c(-n2c3ccc(-c4ccccc4)cc3n3c4cc(-c5ccccc5)ccc4nc23)c(C#N)c1-n1c2ccc(-c3ccccc3)cc2n2c3cc(-c4ccccc4)ccc3nc12.CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c(-n2c3ccc(-c4ccccc4)cc3n3c4cc(-c5ccccc5)ccc4nc23)c(C#N)c1-n1c2ccc(-c3ccccc3)cc2n2c3cc(-c4ccccc4)ccc3nc12.[C-]#[N+]c1c(-c2ccccc2)c(-n2c3ccc(-c4ccccc4)cc3n3c4cc(-c5ccccc5)ccc4nc23)cc(-n2c3ccc(-c4ccccc4)cc3n3c4cc(-c5ccccc5)ccc4nc23)c1-n1c2ccc(C(C)(C)C)cc2c2cc(C(C)(C)C)ccc21
InChIInChI=1S/C97H81N9.2C83H62N8/c1-94(2,3)67-37-45-78-71(53-67)72-54-68(95(4,5)6)38-46-79(72)101(78)88-57-89(102-80-47-39-69(96(7,8)9)55-73(80)74-56-70(97(10,11)12)40-48-81(74)102)91(106-83-44-36-66(62-31-23-16-24-32-62)52-87(83)104-85-50-64(60-27-19-14-20-28-60)34-42-77(85)100-93(104)106)75(58-98)90(88)105-82-43-35-65(61-29-21-15-22-30-61)51-86(82)103-84-49-63(59-25-17-13-18-26-59)33-41-76(84)99-92(103)105;1-82(2,3)61-37-43-67-63(49-61)64-50-62(83(4,5)6)38-44-68(64)87(67)79-76(89-70-42-36-60(55-29-19-11-20-30-55)48-74(70)91-72-46-58(53-25-15-9-16-26-53)34-40-66(72)86-81(89)91)51-75(77(78(79)84-7)56-31-21-12-22-32-56)88-69-41-35-59(54-27-17-10-18-28-54)47-73(69)90-71-45-57(52-23-13-8-14-24-52)33-39-65(71)85-80(88)90;1-82(2,3)61-36-42-69-64(48-61)65-49-62(83(4,5)6)37-43-70(65)87(69)77-50-63(56-30-20-11-21-31-56)78(90-71-40-34-59(54-26-16-9-17-27-54)46-75(71)88-73-44-57(52-22-12-7-13-23-52)32-38-67(73)85-80(88)90)66(51-84)79(77)91-72-41-35-60(55-28-18-10-19-29-55)47-76(72)89-74-45-58(53-24-14-8-15-25-53)33-39-68(74)86-81(89)91/h13-57H,1-12H3;8-51H,1-6H3;7-50H,1-6H3
InChIKeyRQGDQMKKJVDESX-UHFFFAOYSA-N
MW3715.71 g/mol
LogP67.93
Rot. Bonds24

About 3,5-bis(3,6-ditert-butylcarbazol-9-yl)-2,6-bis(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)benzonitrile;3-(3,6-ditert-butylcarbazol-9-yl)-2,6-bis(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)-5-phenylbenzonitrile;5-[2-(3,6-ditert-butylcarbazol-9-yl)-5-(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)-3-isocyano-4-phenylphenyl]-2,9-diphenylbenzimidazolo[1,2-a]benzimidazole

3,5-bis(3,6-ditert-butylcarbazol-9-yl)-2,6-bis(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)benzonitrile;3-(3,6-ditert-butylcarbazol-9-yl)-2,6-bis(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)-5-phenylbenzonitrile;5-[2-(3,6-ditert-butylcarbazol-9-yl)-5-(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)-3-isocyano-4-phenylphenyl]-2,9-diphenylbenzimidazolo[1,2-a]benzimidazole (PubChem CID 160698068) has the molecular formula C263H205N25 and a molecular weight of 3715.71 g/mol. Its IUPAC name is 3,5-bis(3,6-ditert-butylcarbazol-9-yl)-2,6-bis(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)benzonitrile;3-(3,6-ditert-butylcarbazol-9-yl)-2,6-bis(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)-5-phenylbenzonitrile;5-[2-(3,6-ditert-butylcarbazol-9-yl)-5-(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)-3-isocyano-4-phenylphenyl]-2,9-diphenylbenzimidazolo[1,2-a]benzimidazole.

Molecular Properties

Compound Name3,5-bis(3,6-ditert-butylcarbazol-9-yl)-2,6-bis(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)benzonitrile;3-(3,6-ditert-butylcarbazol-9-yl)-2,6-bis(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)-5-phenylbenzonitrile;5-[2-(3,6-ditert-butylcarbazol-9-yl)-5-(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)-3-isocyano-4-phenylphenyl]-2,9-diphenylbenzimidazolo[1,2-a]benzimidazole
PubChem CID160698068
Molecular FormulaC263H205N25
Molecular Weight3715.71 g/mol
Exact Mass3712.68
IUPAC Name3,5-bis(3,6-ditert-butylcarbazol-9-yl)-2,6-bis(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)benzonitrile;3-(3,6-ditert-butylcarbazol-9-yl)-2,6-bis(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)-5-phenylbenzonitrile;5-[2-(3,6-ditert-butylcarbazol-9-yl)-5-(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)-3-isocyano-4-phenylphenyl]-2,9-diphenylbenzimidazolo[1,2-a]benzimidazole
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc(-c2ccccc2)c(-n2c3ccc(-c4ccccc4)cc3n3c4cc(-c5ccccc5)ccc4nc23)c(C#N)c1-n1c2ccc(-c3ccccc3)cc2n2c3cc(-c4ccccc4)ccc3nc12.CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c(-n2c3ccc(-c4ccccc4)cc3n3c4cc(-c5ccccc5)ccc4nc23)c(C#N)c1-n1c2ccc(-c3ccccc3)cc2n2c3cc(-c4ccccc4)ccc3nc12.[C-]#[N+]c1c(-c2ccccc2)c(-n2c3ccc(-c4ccccc4)cc3n3c4cc(-c5ccccc5)ccc4nc23)cc(-n2c3ccc(-c4ccccc4)cc3n3c4cc(-c5ccccc5)ccc4nc23)c1-n1c2ccc(C(C)(C)C)cc2c2cc(C(C)(C)C)ccc21
InChIInChI=1S/C97H81N9.2C83H62N8/c1-94(2,3)67-37-45-78-71(53-67)72-54-68(95(4,5)6)38-46-79(72)101(78)88-57-89(102-80-47-39-69(96(7,8)9)55-73(80)74-56-70(97(10,11)12)40-48-81(74)102)91(106-83-44-36-66(62-31-23-16-24-32-62)52-87(83)104-85-50-64(60-27-19-14-20-28-60)34-42-77(85)100-93(104)106)75(58-98)90(88)105-82-43-35-65(61-29-21-15-22-30-61)51-86(82)103-84-49-63(59-25-17-13-18-26-59)33-41-76(84)99-92(103)105;1-82(2,3)61-37-43-67-63(49-61)64-50-62(83(4,5)6)38-44-68(64)87(67)79-76(89-70-42-36-60(55-29-19-11-20-30-55)48-74(70)91-72-46-58(53-25-15-9-16-26-53)34-40-66(72)86-81(89)91)51-75(77(78(79)84-7)56-31-21-12-22-32-56)88-69-41-35-59(54-27-17-10-18-28-54)47-73(69)90-71-45-57(52-23-13-8-14-24-52)33-39-65(71)85-80(88)90;1-82(2,3)61-36-42-69-64(48-61)65-49-62(83(4,5)6)37-43-70(65)87(69)77-50-63(56-30-20-11-21-31-56)78(90-71-40-34-59(54-26-16-9-17-27-54)46-75(71)88-73-44-57(52-22-12-7-13-23-52)32-38-67(73)85-80(88)90)66(51-84)79(77)91-72-41-35-60(55-28-18-10-19-29-55)47-76(72)89-74-45-58(53-24-14-8-15-25-53)33-39-68(74)86-81(89)91/h13-57H,1-12H3;8-51H,1-6H3;7-50H,1-6H3
InChIKeyRQGDQMKKJVDESX-UHFFFAOYSA-N
XLogP67.93
TPSA205.04 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds24
Heavy Atoms288
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003715.71
LogP ≤ 567.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Analyze 3,5-bis(3,6-ditert-butylcarbazol-9-yl)-2,6-bis(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)benzonitrile;3-(3,6-ditert-butylcarbazol-9-yl)-2,6-bis(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)-5-phenylbenzonitrile;5-[2-(3,6-ditert-butylcarbazol-9-yl)-5-(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)-3-isocyano-4-phenylphenyl]-2,9-diphenylbenzimidazolo[1,2-a]benzimidazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(3,6-ditert-butylcarbazol-9-yl)-2,6-bis(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)benzonitrile;3-(3,6-ditert-butylcarbazol-9-yl)-2,6-bis(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)-5-phenylbenzonitrile;5-[2-(3,6-ditert-butylcarbazol-9-yl)-5-(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)-3-isocyano-4-phenylphenyl]-2,9-diphenylbenzimidazolo[1,2-a]benzimidazole?
The IUPAC name of 3,5-bis(3,6-ditert-butylcarbazol-9-yl)-2,6-bis(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)benzonitrile;3-(3,6-ditert-butylcarbazol-9-yl)-2,6-bis(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)-5-phenylbenzonitrile;5-[2-(3,6-ditert-butylcarbazol-9-yl)-5-(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)-3-isocyano-4-phenylphenyl]-2,9-diphenylbenzimidazolo[1,2-a]benzimidazole (CID 160698068) is 3,5-bis(3,6-ditert-butylcarbazol-9-yl)-2,6-bis(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)benzonitrile;3-(3,6-ditert-butylcarbazol-9-yl)-2,6-bis(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)-5-phenylbenzonitrile;5-[2-(3,6-ditert-butylcarbazol-9-yl)-5-(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)-3-isocyano-4-phenylphenyl]-2,9-diphenylbenzimidazolo[1,2-a]benzimidazole.
What is the SMILES notation for 3,5-bis(3,6-ditert-butylcarbazol-9-yl)-2,6-bis(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)benzonitrile;3-(3,6-ditert-butylcarbazol-9-yl)-2,6-bis(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)-5-phenylbenzonitrile;5-[2-(3,6-ditert-butylcarbazol-9-yl)-5-(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)-3-isocyano-4-phenylphenyl]-2,9-diphenylbenzimidazolo[1,2-a]benzimidazole?
The canonical SMILES for 3,5-bis(3,6-ditert-butylcarbazol-9-yl)-2,6-bis(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)benzonitrile;3-(3,6-ditert-butylcarbazol-9-yl)-2,6-bis(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)-5-phenylbenzonitrile;5-[2-(3,6-ditert-butylcarbazol-9-yl)-5-(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)-3-isocyano-4-phenylphenyl]-2,9-diphenylbenzimidazolo[1,2-a]benzimidazole is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc(-c2ccccc2)c(-n2c3ccc(-c4ccccc4)cc3n3c4cc(-c5ccccc5)ccc4nc23)c(C#N)c1-n1c2ccc(-c3ccccc3)cc2n2c3cc(-c4ccccc4)ccc3nc12.CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c(-n2c3ccc(-c4ccccc4)cc3n3c4cc(-c5ccccc5)ccc4nc23)c(C#N)c1-n1c2ccc(-c3ccccc3)cc2n2c3cc(-c4ccccc4)ccc3nc12.[C-]#[N+]c1c(-c2ccccc2)c(-n2c3ccc(-c4ccccc4)cc3n3c4cc(-c5ccccc5)ccc4nc23)cc(-n2c3ccc(-c4ccccc4)cc3n3c4cc(-c5ccccc5)ccc4nc23)c1-n1c2ccc(C(C)(C)C)cc2c2cc(C(C)(C)C)ccc21.
What is the InChIKey of 3,5-bis(3,6-ditert-butylcarbazol-9-yl)-2,6-bis(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)benzonitrile;3-(3,6-ditert-butylcarbazol-9-yl)-2,6-bis(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)-5-phenylbenzonitrile;5-[2-(3,6-ditert-butylcarbazol-9-yl)-5-(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)-3-isocyano-4-phenylphenyl]-2,9-diphenylbenzimidazolo[1,2-a]benzimidazole?
The InChIKey is RQGDQMKKJVDESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C97H81N9.2C83H62N8/c1-94(2,3)67-37-45-78-71(53-67)72-54-68(95(4,5)6)38-46-79(72)101(78)88-57-89(102-80-47-39-69(96(7,8)9)55-73(80)74-56-70(97(10,11)12)40-48-81(74)102)91(106-83-44-36-66(62-31-23-16-24-32-62)52-87(83)104-85-50-64(60-27-19-14-20-28-60)34-42-77(85)100-93(104)106)75(58-98)90(88)105-82-43-35-65(61-29-21-15-22-30-61)51-86(82)103-84-49-63(59-25-17-13-18-26-59)33-41-76(84)99-92(103)105;1-82(2,3)61-37-43-67-63(49-61)64-50-62(83(4,5)6)38-44-68(64)87(67)79-76(89-70-42-36-60(55-29-19-11-20-30-55)48-74(70)91-72-46-58(53-25-15-9-16-26-53)34-40-66(72)86-81(89)91)51-75(77(78(79)84-7)56-31-21-12-22-32-56)88-69-41-35-59(54-27-17-10-18-28-54)47-73(69)90-71-45-57(52-23-13-8-14-24-52)33-39-65(71)85-80(88)90;1-82(2,3)61-36-42-69-64(48-61)65-49-62(83(4,5)6)37-43-70(65)87(69)77-50-63(56-30-20-11-21-31-56)78(90-71-40-34-59(54-26-16-9-17-27-54)46-75(71)88-73-44-57(52-22-12-7-13-23-52)32-38-67(73)85-80(88)90)66(51-84)79(77)91-72-41-35-60(55-28-18-10-19-29-55)47-76(72)89-74-45-58(53-24-14-8-15-25-53)33-39-68(74)86-81(89)91/h13-57H,1-12H3;8-51H,1-6H3;7-50H,1-6H3.
What are the key properties of 3,5-bis(3,6-ditert-butylcarbazol-9-yl)-2,6-bis(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)benzonitrile;3-(3,6-ditert-butylcarbazol-9-yl)-2,6-bis(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)-5-phenylbenzonitrile;5-[2-(3,6-ditert-butylcarbazol-9-yl)-5-(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)-3-isocyano-4-phenylphenyl]-2,9-diphenylbenzimidazolo[1,2-a]benzimidazole?
3,5-bis(3,6-ditert-butylcarbazol-9-yl)-2,6-bis(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)benzonitrile;3-(3,6-ditert-butylcarbazol-9-yl)-2,6-bis(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)-5-phenylbenzonitrile;5-[2-(3,6-ditert-butylcarbazol-9-yl)-5-(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)-3-isocyano-4-phenylphenyl]-2,9-diphenylbenzimidazolo[1,2-a]benzimidazole has a molecular weight of 3715.71 g/mol, XLogP of 67.93, 24 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(3,6-ditert-butylcarbazol-9-yl)-2,6-bis(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)benzonitrile;3-(3,6-ditert-butylcarbazol-9-yl)-2,6-bis(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)-5-phenylbenzonitrile;5-[2-(3,6-ditert-butylcarbazol-9-yl)-5-(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)-3-isocyano-4-phenylphenyl]-2,9-diphenylbenzimidazolo[1,2-a]benzimidazole is sourced from PubChem (CID 160698068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).