3,6-ditert-butyl-9-[4-[4-(4-carbazol-9-ylphenyl)-2,5-bis(3,5-ditert-butylphenyl)phenyl]phenyl]carbazole

C78H84N2 — CID 146556924

IUPAC3,6-ditert-butyl-9-[4-[4-(4-carbazol-9-ylphenyl)-2,5-bis(3,5-ditert-butylphenyl)phenyl]phenyl]carbazole
SMILESCC(C)(C)c1cc(-c2cc(-c3ccc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)cc3)c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc2-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc(C(C)(C)C)c1
InChIInChI=1S/C78H84N2/c1-73(2,3)53-31-37-71-67(45-53)68-46-54(74(4,5)6)32-38-72(68)80(71)60-35-29-50(30-36-60)64-48-65(51-39-55(75(7,8)9)43-56(40-51)76(10,11)12)63(47-66(64)52-41-57(77(13,14)15)44-58(42-52)78(16,17)18)49-27-33-59(34-28-49)79-69-25-21-19-23-61(69)62-24-20-22-26-70(62)79/h19-48H,1-18H3
InChIKeyJLDYBWUZCYRNEG-UHFFFAOYSA-N
MW1049.54 g/mol
LogP22.33
Rot. Bonds6

About 3,6-ditert-butyl-9-[4-[4-(4-carbazol-9-ylphenyl)-2,5-bis(3,5-ditert-butylphenyl)phenyl]phenyl]carbazole

3,6-ditert-butyl-9-[4-[4-(4-carbazol-9-ylphenyl)-2,5-bis(3,5-ditert-butylphenyl)phenyl]phenyl]carbazole (PubChem CID 146556924) has the molecular formula C78H84N2 and a molecular weight of 1049.54 g/mol. Its IUPAC name is 3,6-ditert-butyl-9-[4-[4-(4-carbazol-9-ylphenyl)-2,5-bis(3,5-ditert-butylphenyl)phenyl]phenyl]carbazole.

Molecular Properties

Compound Name3,6-ditert-butyl-9-[4-[4-(4-carbazol-9-ylphenyl)-2,5-bis(3,5-ditert-butylphenyl)phenyl]phenyl]carbazole
PubChem CID146556924
Molecular FormulaC78H84N2
Molecular Weight1049.54 g/mol
Exact Mass1048.66
IUPAC Name3,6-ditert-butyl-9-[4-[4-(4-carbazol-9-ylphenyl)-2,5-bis(3,5-ditert-butylphenyl)phenyl]phenyl]carbazole
SMILESCC(C)(C)c1cc(-c2cc(-c3ccc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)cc3)c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc2-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc(C(C)(C)C)c1
InChIInChI=1S/C78H84N2/c1-73(2,3)53-31-37-71-67(45-53)68-46-54(74(4,5)6)32-38-72(68)80(71)60-35-29-50(30-36-60)64-48-65(51-39-55(75(7,8)9)43-56(40-51)76(10,11)12)63(47-66(64)52-41-57(77(13,14)15)44-58(42-52)78(16,17)18)49-27-33-59(34-28-49)79-69-25-21-19-23-61(69)62-24-20-22-26-70(62)79/h19-48H,1-18H3
InChIKeyJLDYBWUZCYRNEG-UHFFFAOYSA-N
XLogP22.33
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001049.54
LogP ≤ 522.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-tert-butyl-9-(4-phenylphenyl)carbazole
CID 122692449
3-(3-tert-butylcarbazol-9-yl)-6-carbazol-9-yl-9-phenylcarbazole
CID 59399314
2-tert-butyl-9-phenylcarbazole;3-tert-butyl-9-phenylcarbazole;3-tert-butyl-9-(9-phenylcarbazol-3-yl)carbazole;9-(4-tert-butylphenyl)-3-carbazol-9-ylcarbazole;3-tert-butyl-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole
CID 159742903
3-carbazol-9-yl-9-[4-(2,4,5-triphenylphenyl)phenyl]carbazole
CID 152852425
9-(4-tert-butylphenyl)-3-[4-[9-(4-tert-butylphenyl)carbazol-3-yl]-2-(4-methoxyphenyl)-5-(4-methylphenyl)phenyl]carbazole
CID 159778762
9-(4-tert-butylphenyl)-3,6-di(carbazol-9-yl)carbazole;3,6-ditert-butyl-9-[6-(3,6-ditert-butylcarbazol-9-yl)-9-phenylcarbazol-3-yl]carbazole;3,6-di(carbazol-9-yl)-9-(4-methylphenyl)carbazole
CID 158450509
9-[4-(2-tert-butyl-10-phenylanthracen-9-yl)phenyl]carbazole
CID 58991757
3,6-ditert-butyl-9-(3-carbazol-9-ylphenyl)carbazole
CID 59399108
3,6-ditert-butyl-9-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]carbazole
CID 59844594
2,7-bis(3,6-ditert-butylcarbazol-9-yl)-9-(9-phenylcarbazol-3-yl)carbazole
CID 121355698
9-[4-[2-tert-butyl-10-(4-methylphenyl)anthracen-9-yl]phenyl]carbazole
CID 58991829
3-(9-phenylcarbazol-3-yl)-9-[4-[2-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]propan-2-yl]phenyl]carbazole
CID 176617175

Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-9-[4-[4-(4-carbazol-9-ylphenyl)-2,5-bis(3,5-ditert-butylphenyl)phenyl]phenyl]carbazole?
The IUPAC name of 3,6-ditert-butyl-9-[4-[4-(4-carbazol-9-ylphenyl)-2,5-bis(3,5-ditert-butylphenyl)phenyl]phenyl]carbazole (CID 146556924) is 3,6-ditert-butyl-9-[4-[4-(4-carbazol-9-ylphenyl)-2,5-bis(3,5-ditert-butylphenyl)phenyl]phenyl]carbazole.
What is the SMILES notation for 3,6-ditert-butyl-9-[4-[4-(4-carbazol-9-ylphenyl)-2,5-bis(3,5-ditert-butylphenyl)phenyl]phenyl]carbazole?
The canonical SMILES for 3,6-ditert-butyl-9-[4-[4-(4-carbazol-9-ylphenyl)-2,5-bis(3,5-ditert-butylphenyl)phenyl]phenyl]carbazole is CC(C)(C)c1cc(-c2cc(-c3ccc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)cc3)c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc2-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc(C(C)(C)C)c1.
What is the InChIKey of 3,6-ditert-butyl-9-[4-[4-(4-carbazol-9-ylphenyl)-2,5-bis(3,5-ditert-butylphenyl)phenyl]phenyl]carbazole?
The InChIKey is JLDYBWUZCYRNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H84N2/c1-73(2,3)53-31-37-71-67(45-53)68-46-54(74(4,5)6)32-38-72(68)80(71)60-35-29-50(30-36-60)64-48-65(51-39-55(75(7,8)9)43-56(40-51)76(10,11)12)63(47-66(64)52-41-57(77(13,14)15)44-58(42-52)78(16,17)18)49-27-33-59(34-28-49)79-69-25-21-19-23-61(69)62-24-20-22-26-70(62)79/h19-48H,1-18H3.
What are the key properties of 3,6-ditert-butyl-9-[4-[4-(4-carbazol-9-ylphenyl)-2,5-bis(3,5-ditert-butylphenyl)phenyl]phenyl]carbazole?
3,6-ditert-butyl-9-[4-[4-(4-carbazol-9-ylphenyl)-2,5-bis(3,5-ditert-butylphenyl)phenyl]phenyl]carbazole has a molecular weight of 1049.54 g/mol, XLogP of 22.33, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-ditert-butyl-9-[4-[4-(4-carbazol-9-ylphenyl)-2,5-bis(3,5-ditert-butylphenyl)phenyl]phenyl]carbazole is sourced from PubChem (CID 146556924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).