3,6-di(carbazol-9-yl)-9-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)-3,5-dimethylphenyl]phenyl]phenyl]carbazole

C72H49N5 — CID 126729919

IUPAC3,6-di(carbazol-9-yl)-9-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)-3,5-dimethylphenyl]phenyl]phenyl]carbazole
SMILESCc1cc(-c2ccc(-c3ccc(-n4c5ccc(-n6c7ccccc7c7ccccc76)cc5c5cc(-n6c7ccccc7c7ccccc76)ccc54)cc3)cc2)cc(C)c1-c1cc(-c2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C72H49N5/c1-46-41-53(42-47(2)71(46)64-45-63(51-17-5-3-6-18-51)73-72(74-64)52-19-7-4-8-20-52)50-31-29-48(30-32-50)49-33-35-54(36-34-49)75-69-39-37-55(76-65-25-13-9-21-57(65)58-22-10-14-26-66(58)76)43-61(69)62-44-56(38-40-70(62)75)77-67-27-15-11-23-59(67)60-24-12-16-28-68(60)77/h3-45H,1-2H3
InChIKeyJFDPJGVYJIVDLD-UHFFFAOYSA-N
MW984.22 g/mol
LogP18.72
Rot. Bonds8

About 3,6-di(carbazol-9-yl)-9-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)-3,5-dimethylphenyl]phenyl]phenyl]carbazole

3,6-di(carbazol-9-yl)-9-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)-3,5-dimethylphenyl]phenyl]phenyl]carbazole (PubChem CID 126729919) has the molecular formula C72H49N5 and a molecular weight of 984.22 g/mol. Its IUPAC name is 3,6-di(carbazol-9-yl)-9-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)-3,5-dimethylphenyl]phenyl]phenyl]carbazole.

Molecular Properties

Compound Name3,6-di(carbazol-9-yl)-9-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)-3,5-dimethylphenyl]phenyl]phenyl]carbazole
PubChem CID126729919
Molecular FormulaC72H49N5
Molecular Weight984.22 g/mol
Exact Mass983.40
IUPAC Name3,6-di(carbazol-9-yl)-9-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)-3,5-dimethylphenyl]phenyl]phenyl]carbazole
SMILESCc1cc(-c2ccc(-c3ccc(-n4c5ccc(-n6c7ccccc7c7ccccc76)cc5c5cc(-n6c7ccccc7c7ccccc76)ccc54)cc3)cc2)cc(C)c1-c1cc(-c2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C72H49N5/c1-46-41-53(42-47(2)71(46)64-45-63(51-17-5-3-6-18-51)73-72(74-64)52-19-7-4-8-20-52)50-31-29-48(30-32-50)49-33-35-54(36-34-49)75-69-39-37-55(76-65-25-13-9-21-57(65)58-22-10-14-26-66(58)76)43-61(69)62-44-56(38-40-70(62)75)77-67-27-15-11-23-59(67)60-24-12-16-28-68(60)77/h3-45H,1-2H3
InChIKeyJFDPJGVYJIVDLD-UHFFFAOYSA-N
XLogP18.72
TPSA40.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500984.22
LogP ≤ 518.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-carbazol-9-yl-9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazole
CID 126730416
3-carbazol-9-yl-9-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-3,5-dimethylphenyl]carbazole
CID 126730398
3-carbazol-9-yl-9-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-6-(9-phenylcarbazol-3-yl)carbazole;3-carbazol-9-yl-9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-(9-phenylcarbazol-3-yl)carbazole
CID 162231924
3-carbazol-9-yl-6-(3,6-dimethylcarbazol-9-yl)-9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazole
CID 126730006
5-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-2-(2,6-diphenylpyrimidin-4-yl)benzene-1,3-dicarbonitrile
CID 126730097
9-[4-[4-[4-[2,6-bis(3-methylphenyl)pyrimidin-4-yl]phenyl]-3,5-dimethylphenyl]phenyl]-3-carbazol-9-ylcarbazole
CID 126730359
9-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)-3,5-dimethylphenyl]phenyl]phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine
CID 126730125
9-[4-[4-[4-[2,6-bis(4-methylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]-3,6-bis(3-methylcarbazol-9-yl)carbazole
CID 126730044
3-[9-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazol-3-yl]-9-(4-phenylphenyl)carbazole;3-(9-phenylcarbazol-3-yl)-9-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazole
CID 158332871
3-(6,9-diphenylcarbazol-3-yl)-9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenylcarbazole;9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-3-phenyl-6-(9-phenylcarbazol-3-yl)carbazole
CID 161143744
9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-[9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]carbazole
CID 140923164
9-[4-[4-[3-(2,6-diphenylpyrimidin-4-yl)-5-(4-phenylphenyl)phenyl]phenyl]phenyl]carbazole
CID 58943231

Frequently Asked Questions

What is the IUPAC name of 3,6-di(carbazol-9-yl)-9-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)-3,5-dimethylphenyl]phenyl]phenyl]carbazole?
The IUPAC name of 3,6-di(carbazol-9-yl)-9-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)-3,5-dimethylphenyl]phenyl]phenyl]carbazole (CID 126729919) is 3,6-di(carbazol-9-yl)-9-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)-3,5-dimethylphenyl]phenyl]phenyl]carbazole.
What is the SMILES notation for 3,6-di(carbazol-9-yl)-9-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)-3,5-dimethylphenyl]phenyl]phenyl]carbazole?
The canonical SMILES for 3,6-di(carbazol-9-yl)-9-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)-3,5-dimethylphenyl]phenyl]phenyl]carbazole is Cc1cc(-c2ccc(-c3ccc(-n4c5ccc(-n6c7ccccc7c7ccccc76)cc5c5cc(-n6c7ccccc7c7ccccc76)ccc54)cc3)cc2)cc(C)c1-c1cc(-c2ccccc2)nc(-c2ccccc2)n1.
What is the InChIKey of 3,6-di(carbazol-9-yl)-9-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)-3,5-dimethylphenyl]phenyl]phenyl]carbazole?
The InChIKey is JFDPJGVYJIVDLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H49N5/c1-46-41-53(42-47(2)71(46)64-45-63(51-17-5-3-6-18-51)73-72(74-64)52-19-7-4-8-20-52)50-31-29-48(30-32-50)49-33-35-54(36-34-49)75-69-39-37-55(76-65-25-13-9-21-57(65)58-22-10-14-26-66(58)76)43-61(69)62-44-56(38-40-70(62)75)77-67-27-15-11-23-59(67)60-24-12-16-28-68(60)77/h3-45H,1-2H3.
What are the key properties of 3,6-di(carbazol-9-yl)-9-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)-3,5-dimethylphenyl]phenyl]phenyl]carbazole?
3,6-di(carbazol-9-yl)-9-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)-3,5-dimethylphenyl]phenyl]phenyl]carbazole has a molecular weight of 984.22 g/mol, XLogP of 18.72, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-di(carbazol-9-yl)-9-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)-3,5-dimethylphenyl]phenyl]phenyl]carbazole is sourced from PubChem (CID 126729919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).