3,6-di(carbazol-9-yl)-9-(4,6-ditert-butyl-1,8-diphenyldibenzofuran-2-yl)carbazole

C68H53N3O — CID 177242402

IUPAC3,6-di(carbazol-9-yl)-9-(4,6-ditert-butyl-1,8-diphenyldibenzofuran-2-yl)carbazole
SMILESCC(C)(C)c1cc(-c2ccccc2)cc2c1oc1c(C(C)(C)C)cc(-n3c4ccc(-n5c6ccccc6c6ccccc65)cc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)c(-c3ccccc3)c12
InChIInChI=1S/C68H53N3O/c1-67(2,3)54-38-44(42-21-9-7-10-22-42)37-53-64-63(43-23-11-8-12-24-43)62(41-55(68(4,5)6)66(64)72-65(53)54)71-60-35-33-45(69-56-29-17-13-25-47(56)48-26-14-18-30-57(48)69)39-51(60)52-40-46(34-36-61(52)71)70-58-31-19-15-27-49(58)50-28-16-20-32-59(50)70/h7-41H,1-6H3
InChIKeyCVTCLWMZZFSEQR-UHFFFAOYSA-N
MW928.19 g/mol
LogP18.81
Rot. Bonds5

About 3,6-di(carbazol-9-yl)-9-(4,6-ditert-butyl-1,8-diphenyldibenzofuran-2-yl)carbazole

3,6-di(carbazol-9-yl)-9-(4,6-ditert-butyl-1,8-diphenyldibenzofuran-2-yl)carbazole (PubChem CID 177242402) has the molecular formula C68H53N3O and a molecular weight of 928.19 g/mol. Its IUPAC name is 3,6-di(carbazol-9-yl)-9-(4,6-ditert-butyl-1,8-diphenyldibenzofuran-2-yl)carbazole.

Molecular Properties

Compound Name3,6-di(carbazol-9-yl)-9-(4,6-ditert-butyl-1,8-diphenyldibenzofuran-2-yl)carbazole
PubChem CID177242402
Molecular FormulaC68H53N3O
Molecular Weight928.19 g/mol
Exact Mass927.42
IUPAC Name3,6-di(carbazol-9-yl)-9-(4,6-ditert-butyl-1,8-diphenyldibenzofuran-2-yl)carbazole
SMILESCC(C)(C)c1cc(-c2ccccc2)cc2c1oc1c(C(C)(C)C)cc(-n3c4ccc(-n5c6ccccc6c6ccccc65)cc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)c(-c3ccccc3)c12
InChIInChI=1S/C68H53N3O/c1-67(2,3)54-38-44(42-21-9-7-10-22-42)37-53-64-63(43-23-11-8-12-24-43)62(41-55(68(4,5)6)66(64)72-65(53)54)71-60-35-33-45(69-56-29-17-13-25-47(56)48-26-14-18-30-57(48)69)39-51(60)52-40-46(34-36-61(52)71)70-58-31-19-15-27-49(58)50-28-16-20-32-59(50)70/h7-41H,1-6H3
InChIKeyCVTCLWMZZFSEQR-UHFFFAOYSA-N
XLogP18.81
TPSA27.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500928.19
LogP ≤ 518.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,6-di(carbazol-9-yl)-9-(4,6-ditert-butyl-1,8-diphenyldibenzofuran-2-yl)carbazole?
The IUPAC name of 3,6-di(carbazol-9-yl)-9-(4,6-ditert-butyl-1,8-diphenyldibenzofuran-2-yl)carbazole (CID 177242402) is 3,6-di(carbazol-9-yl)-9-(4,6-ditert-butyl-1,8-diphenyldibenzofuran-2-yl)carbazole.
What is the SMILES notation for 3,6-di(carbazol-9-yl)-9-(4,6-ditert-butyl-1,8-diphenyldibenzofuran-2-yl)carbazole?
The canonical SMILES for 3,6-di(carbazol-9-yl)-9-(4,6-ditert-butyl-1,8-diphenyldibenzofuran-2-yl)carbazole is CC(C)(C)c1cc(-c2ccccc2)cc2c1oc1c(C(C)(C)C)cc(-n3c4ccc(-n5c6ccccc6c6ccccc65)cc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)c(-c3ccccc3)c12.
What is the InChIKey of 3,6-di(carbazol-9-yl)-9-(4,6-ditert-butyl-1,8-diphenyldibenzofuran-2-yl)carbazole?
The InChIKey is CVTCLWMZZFSEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H53N3O/c1-67(2,3)54-38-44(42-21-9-7-10-22-42)37-53-64-63(43-23-11-8-12-24-43)62(41-55(68(4,5)6)66(64)72-65(53)54)71-60-35-33-45(69-56-29-17-13-25-47(56)48-26-14-18-30-57(48)69)39-51(60)52-40-46(34-36-61(52)71)70-58-31-19-15-27-49(58)50-28-16-20-32-59(50)70/h7-41H,1-6H3.
What are the key properties of 3,6-di(carbazol-9-yl)-9-(4,6-ditert-butyl-1,8-diphenyldibenzofuran-2-yl)carbazole?
3,6-di(carbazol-9-yl)-9-(4,6-ditert-butyl-1,8-diphenyldibenzofuran-2-yl)carbazole has a molecular weight of 928.19 g/mol, XLogP of 18.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-di(carbazol-9-yl)-9-(4,6-ditert-butyl-1,8-diphenyldibenzofuran-2-yl)carbazole is sourced from PubChem (CID 177242402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).