5-[2,4-bis(3,6-ditert-butylcarbazol-9-yl)-5-(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)-3-methylphenyl]-2,9-diphenylbenzimidazolo[1,2-a]benzimidazole

C97H84N8 — CID 167403966

IUPAC5-[2,4-bis(3,6-ditert-butylcarbazol-9-yl)-5-(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)-3-methylphenyl]-2,9-diphenylbenzimidazolo[1,2-a]benzimidazole
SMILESCc1c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)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/C97H84N8/c1-59-90(100-78-46-38-68(94(2,3)4)54-72(78)73-55-69(95(5,6)7)39-47-79(73)100)88(102-82-44-36-66(62-30-22-16-23-31-62)52-86(82)104-84-50-64(60-26-18-14-19-27-60)34-42-76(84)98-92(102)104)58-89(91(59)101-80-48-40-70(96(8,9)10)56-74(80)75-57-71(97(11,12)13)41-49-81(75)101)103-83-45-37-67(63-32-24-17-25-33-63)53-87(83)105-85-51-65(61-28-20-15-21-29-61)35-43-77(85)99-93(103)105/h14-58H,1-13H3
InChIKeyNTFARMAPYISPCZ-UHFFFAOYSA-N
MW1361.79 g/mol
LogP25.54
Rot. Bonds8

About 5-[2,4-bis(3,6-ditert-butylcarbazol-9-yl)-5-(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)-3-methylphenyl]-2,9-diphenylbenzimidazolo[1,2-a]benzimidazole

5-[2,4-bis(3,6-ditert-butylcarbazol-9-yl)-5-(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)-3-methylphenyl]-2,9-diphenylbenzimidazolo[1,2-a]benzimidazole (PubChem CID 167403966) has the molecular formula C97H84N8 and a molecular weight of 1361.79 g/mol. Its IUPAC name is 5-[2,4-bis(3,6-ditert-butylcarbazol-9-yl)-5-(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)-3-methylphenyl]-2,9-diphenylbenzimidazolo[1,2-a]benzimidazole.

Molecular Properties

Compound Name5-[2,4-bis(3,6-ditert-butylcarbazol-9-yl)-5-(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)-3-methylphenyl]-2,9-diphenylbenzimidazolo[1,2-a]benzimidazole
PubChem CID167403966
Molecular FormulaC97H84N8
Molecular Weight1361.79 g/mol
Exact Mass1360.68
IUPAC Name5-[2,4-bis(3,6-ditert-butylcarbazol-9-yl)-5-(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)-3-methylphenyl]-2,9-diphenylbenzimidazolo[1,2-a]benzimidazole
SMILESCc1c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)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/C97H84N8/c1-59-90(100-78-46-38-68(94(2,3)4)54-72(78)73-55-69(95(5,6)7)39-47-79(73)100)88(102-82-44-36-66(62-30-22-16-23-31-62)52-86(82)104-84-50-64(60-26-18-14-19-27-60)34-42-76(84)98-92(102)104)58-89(91(59)101-80-48-40-70(96(8,9)10)56-74(80)75-57-71(97(11,12)13)41-49-81(75)101)103-83-45-37-67(63-32-24-17-25-33-63)53-87(83)105-85-51-65(61-28-20-15-21-29-61)35-43-77(85)99-93(103)105/h14-58H,1-13H3
InChIKeyNTFARMAPYISPCZ-UHFFFAOYSA-N
XLogP25.54
TPSA54.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms105
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001361.79
LogP ≤ 525.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3,5-bis(3,6-ditert-butylcarbazol-9-yl)-2,6-bis(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)benzonitrile
CID 155178235
5-[4-carbazol-9-yl-3-(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)-2-methyl-6-phenylphenyl]-2,9-diphenylbenzimidazolo[1,2-a]benzimidazole
CID 167403626
3-(3-tert-butyl-6-propan-2-ylcarbazol-9-yl)-5-(3,6-ditert-butylcarbazol-9-yl)-2,6-bis(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)benzonitrile
CID 167381573
5-(3,6-ditert-butylcarbazol-9-yl)-2-(3,6-ditert-butyl-9H-fluoren-9-yl)-3,6-bis(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)benzonitrile
CID 167382636
2,6-di(carbazol-9-yl)-3,5-bis(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)benzonitrile
CID 155178332
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
2-carbazol-9-yl-3,5-bis(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)-6-phenylbenzonitrile
CID 155178334
2,6-bis(3,6-ditert-butylcarbazol-9-yl)-3,5-bis(5,9-diphenylbenzimidazolo[1,2-a]benzimidazol-2-yl)benzonitrile;3,5-bis(3,6-ditert-butylcarbazol-9-yl)-2,6-bis(5,9-diphenylbenzimidazolo[1,2-a]benzimidazol-2-yl)benzonitrile;2,6-bis(5,9-diphenylbenzimidazolo[1,2-a]benzimidazol-2-yl)-3,5-diphenylbenzonitrile;3-(3,6-ditert-butylcarbazol-9-yl)-2,6-bis(5,9-diphenylbenzimidazolo[1,2-a]benzimidazol-2-yl)-5-phenylbenzonitrile;2-[2-(3,6-ditert-butylcarbazol-9-yl)-5-(5,9-diphenylbenzimidazolo[1,2-a]benzimidazol-2-yl)-3-isocyano-4-phenylphenyl]-5,9-diphenylbenzimidazolo[1,2-a]benzimidazole
CID 157231226
5-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-2,9-diphenylbenzimidazolo[1,2-a]benzimidazole
CID 167399216
5-(3,6-ditert-butylcarbazol-9-yl)-2-(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)-6-(2,9-diphenyl-10bH-indolo[2,3-b]indol-5-yl)-3-phenylbenzonitrile
CID 177276842
2-tert-butyl-5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzimidazolo[1,2-a]benzimidazole;5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenylbenzimidazolo[1,2-a]benzimidazole;5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazole
CID 161312115
2,6-bis(3,6-ditert-butylcarbazol-9-yl)-3,5-bis(3,6-diphenylcarbazol-9-yl)benzonitrile
CID 168845283

Frequently Asked Questions

What is the IUPAC name of 5-[2,4-bis(3,6-ditert-butylcarbazol-9-yl)-5-(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)-3-methylphenyl]-2,9-diphenylbenzimidazolo[1,2-a]benzimidazole?
The IUPAC name of 5-[2,4-bis(3,6-ditert-butylcarbazol-9-yl)-5-(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)-3-methylphenyl]-2,9-diphenylbenzimidazolo[1,2-a]benzimidazole (CID 167403966) is 5-[2,4-bis(3,6-ditert-butylcarbazol-9-yl)-5-(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)-3-methylphenyl]-2,9-diphenylbenzimidazolo[1,2-a]benzimidazole.
What is the SMILES notation for 5-[2,4-bis(3,6-ditert-butylcarbazol-9-yl)-5-(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)-3-methylphenyl]-2,9-diphenylbenzimidazolo[1,2-a]benzimidazole?
The canonical SMILES for 5-[2,4-bis(3,6-ditert-butylcarbazol-9-yl)-5-(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)-3-methylphenyl]-2,9-diphenylbenzimidazolo[1,2-a]benzimidazole is Cc1c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)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 5-[2,4-bis(3,6-ditert-butylcarbazol-9-yl)-5-(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)-3-methylphenyl]-2,9-diphenylbenzimidazolo[1,2-a]benzimidazole?
The InChIKey is NTFARMAPYISPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C97H84N8/c1-59-90(100-78-46-38-68(94(2,3)4)54-72(78)73-55-69(95(5,6)7)39-47-79(73)100)88(102-82-44-36-66(62-30-22-16-23-31-62)52-86(82)104-84-50-64(60-26-18-14-19-27-60)34-42-76(84)98-92(102)104)58-89(91(59)101-80-48-40-70(96(8,9)10)56-74(80)75-57-71(97(11,12)13)41-49-81(75)101)103-83-45-37-67(63-32-24-17-25-33-63)53-87(83)105-85-51-65(61-28-20-15-21-29-61)35-43-77(85)99-93(103)105/h14-58H,1-13H3.
What are the key properties of 5-[2,4-bis(3,6-ditert-butylcarbazol-9-yl)-5-(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)-3-methylphenyl]-2,9-diphenylbenzimidazolo[1,2-a]benzimidazole?
5-[2,4-bis(3,6-ditert-butylcarbazol-9-yl)-5-(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)-3-methylphenyl]-2,9-diphenylbenzimidazolo[1,2-a]benzimidazole has a molecular weight of 1361.79 g/mol, XLogP of 25.54, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,4-bis(3,6-ditert-butylcarbazol-9-yl)-5-(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)-3-methylphenyl]-2,9-diphenylbenzimidazolo[1,2-a]benzimidazole is sourced from PubChem (CID 167403966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).