2-[4-[4-[3,6-bis(9,9'-spirobi[fluorene]-2-yl)carbazol-9-yl]phenyl]phenyl]-1,3-benzoxazole

C81H48N2O — CID 59227982

IUPAC2-[4-[4-[3,6-bis(9,9'-spirobi[fluorene]-2-yl)carbazol-9-yl]phenyl]phenyl]-1,3-benzoxazole
SMILESc1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc(-c3ccc4c(c3)c3cc(-c5ccc6c(c5)C5(c7ccccc7-c7ccccc75)c5ccccc5-6)ccc3n4-c3ccc(-c4ccc(-c5nc6ccccc6o5)cc4)cc3)cc21
InChIInChI=1S/C81H48N2O/c1-7-21-67-57(15-1)58-16-2-8-22-68(58)80(67)71-25-11-5-19-61(71)63-41-35-54(47-73(63)80)52-37-43-76-65(45-52)66-46-53(38-44-77(66)83(76)56-39-33-50(34-40-56)49-29-31-51(32-30-49)79-82-75-27-13-14-28-78(75)84-79)55-36-42-64-62-20-6-12-26-72(62)81(74(64)48-55)69-23-9-3-17-59(69)60-18-4-10-24-70(60)81/h1-48H
InChIKeyKSYDCAXAEODZJL-UHFFFAOYSA-N
MW1065.29 g/mol
LogP20.28
Rot. Bonds5

About 2-[4-[4-[3,6-bis(9,9'-spirobi[fluorene]-2-yl)carbazol-9-yl]phenyl]phenyl]-1,3-benzoxazole

2-[4-[4-[3,6-bis(9,9'-spirobi[fluorene]-2-yl)carbazol-9-yl]phenyl]phenyl]-1,3-benzoxazole (PubChem CID 59227982) has the molecular formula C81H48N2O and a molecular weight of 1065.29 g/mol. Its IUPAC name is 2-[4-[4-[3,6-bis(9,9'-spirobi[fluorene]-2-yl)carbazol-9-yl]phenyl]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-[4-[3,6-bis(9,9'-spirobi[fluorene]-2-yl)carbazol-9-yl]phenyl]phenyl]-1,3-benzoxazole
PubChem CID59227982
Molecular FormulaC81H48N2O
Molecular Weight1065.29 g/mol
Exact Mass1064.38
IUPAC Name2-[4-[4-[3,6-bis(9,9'-spirobi[fluorene]-2-yl)carbazol-9-yl]phenyl]phenyl]-1,3-benzoxazole
SMILESc1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc(-c3ccc4c(c3)c3cc(-c5ccc6c(c5)C5(c7ccccc7-c7ccccc75)c5ccccc5-6)ccc3n4-c3ccc(-c4ccc(-c5nc6ccccc6o5)cc4)cc3)cc21
InChIInChI=1S/C81H48N2O/c1-7-21-67-57(15-1)58-16-2-8-22-68(58)80(67)71-25-11-5-19-61(71)63-41-35-54(47-73(63)80)52-37-43-76-65(45-52)66-46-53(38-44-77(66)83(76)56-39-33-50(34-40-56)49-29-31-51(32-30-49)79-82-75-27-13-14-28-78(75)84-79)55-36-42-64-62-20-6-12-26-72(62)81(74(64)48-55)69-23-9-3-17-59(69)60-18-4-10-24-70(60)81/h1-48H
InChIKeyKSYDCAXAEODZJL-UHFFFAOYSA-N
XLogP20.28
TPSA30.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001065.29
LogP ≤ 520.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[3-(9,9-dimethylfluoren-2-yl)carbazol-9-yl]phenyl]-1,3-benzoxazole
CID 59227970
2-[4-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]phenyl]-1,3-benzoxazole
CID 59228240
2-[4-[4-[3,6-bis(4-naphthalen-1-ylphenyl)carbazol-9-yl]phenyl]phenyl]-1,3-benzoxazole
CID 59227953
2-[4-[9-phenyl-6-(2-phenylphenyl)carbazol-3-yl]phenyl]-1,3-benzoxazole
CID 59228242
2-[4-[3-(4-naphthalen-1-ylphenyl)carbazol-9-yl]phenyl]-1,3-benzoxazole
CID 59228230
2-[6-(1,3-benzoxazol-2-yl)-9-(9,9-dimethylfluoren-3-yl)carbazol-3-yl]-1,3-benzoxazole
CID 155366299
2-[4-[2-[2-[9-phenyl-6-(3-phenylphenyl)carbazol-3-yl]phenyl]phenyl]phenyl]-1,3-benzoxazole
CID 59228285
2-[6-(1,3-benzoxazol-2-yl)-9-phenylcarbazol-3-yl]-1,3-benzoxazole
CID 155366285
2-[9-(4-phenylphenyl)carbazol-3-yl]-1,3-benzoxazole
CID 59228212
2-[9-phenyl-6-(3-phenylphenyl)carbazol-3-yl]-1,3-benzoxazole
CID 59228196
2-[4-[9-(4-tert-butylphenyl)carbazol-3-yl]phenyl]-1,3-benzoxazole
CID 59228018
4-(1,3-benzoxazol-2-yl)-N-[4-(3,6-diphenylcarbazol-9-yl)phenyl]-N-phenylaniline
CID 59500916

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[3,6-bis(9,9'-spirobi[fluorene]-2-yl)carbazol-9-yl]phenyl]phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[4-[4-[3,6-bis(9,9'-spirobi[fluorene]-2-yl)carbazol-9-yl]phenyl]phenyl]-1,3-benzoxazole (CID 59227982) is 2-[4-[4-[3,6-bis(9,9'-spirobi[fluorene]-2-yl)carbazol-9-yl]phenyl]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-[4-[3,6-bis(9,9'-spirobi[fluorene]-2-yl)carbazol-9-yl]phenyl]phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-[4-[3,6-bis(9,9'-spirobi[fluorene]-2-yl)carbazol-9-yl]phenyl]phenyl]-1,3-benzoxazole is c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc(-c3ccc4c(c3)c3cc(-c5ccc6c(c5)C5(c7ccccc7-c7ccccc75)c5ccccc5-6)ccc3n4-c3ccc(-c4ccc(-c5nc6ccccc6o5)cc4)cc3)cc21.
What is the InChIKey of 2-[4-[4-[3,6-bis(9,9'-spirobi[fluorene]-2-yl)carbazol-9-yl]phenyl]phenyl]-1,3-benzoxazole?
The InChIKey is KSYDCAXAEODZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H48N2O/c1-7-21-67-57(15-1)58-16-2-8-22-68(58)80(67)71-25-11-5-19-61(71)63-41-35-54(47-73(63)80)52-37-43-76-65(45-52)66-46-53(38-44-77(66)83(76)56-39-33-50(34-40-56)49-29-31-51(32-30-49)79-82-75-27-13-14-28-78(75)84-79)55-36-42-64-62-20-6-12-26-72(62)81(74(64)48-55)69-23-9-3-17-59(69)60-18-4-10-24-70(60)81/h1-48H.
What are the key properties of 2-[4-[4-[3,6-bis(9,9'-spirobi[fluorene]-2-yl)carbazol-9-yl]phenyl]phenyl]-1,3-benzoxazole?
2-[4-[4-[3,6-bis(9,9'-spirobi[fluorene]-2-yl)carbazol-9-yl]phenyl]phenyl]-1,3-benzoxazole has a molecular weight of 1065.29 g/mol, XLogP of 20.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[3,6-bis(9,9'-spirobi[fluorene]-2-yl)carbazol-9-yl]phenyl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 59227982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).