2-[3-[9-(9,9-dimethylfluoren-3-yl)carbazol-2-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9-phenylcarbazole

C57H47BN2O2 — CID 144896848

IUPAC2-[3-[9-(9,9-dimethylfluoren-3-yl)carbazol-2-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9-phenylcarbazole
SMILESCC1(C)c2ccccc2-c2cc(-n3c4ccccc4c4ccc(-c5cc(B6OC(C)(C)C(C)(C)O6)cc(-c6ccc7c8ccccc8n(-c8ccccc8)c7c6)c5)cc43)ccc21
InChIInChI=1S/C57H47BN2O2/c1-55(2)49-21-13-10-18-43(49)48-35-42(26-29-50(48)55)60-52-23-15-12-20-45(52)47-28-25-37(34-54(47)60)39-30-38(31-40(32-39)58-61-56(3,4)57(5,6)62-58)36-24-27-46-44-19-11-14-22-51(44)59(53(46)33-36)41-16-8-7-9-17-41/h7-35H,1-6H3
InChIKeyCSVLJPDPXPWFDY-UHFFFAOYSA-N
MW802.83 g/mol
LogP13.82
Rot. Bonds5

About 2-[3-[9-(9,9-dimethylfluoren-3-yl)carbazol-2-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9-phenylcarbazole

2-[3-[9-(9,9-dimethylfluoren-3-yl)carbazol-2-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9-phenylcarbazole (PubChem CID 144896848) has the molecular formula C57H47BN2O2 and a molecular weight of 802.83 g/mol. Its IUPAC name is 2-[3-[9-(9,9-dimethylfluoren-3-yl)carbazol-2-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9-phenylcarbazole.

Molecular Properties

Compound Name2-[3-[9-(9,9-dimethylfluoren-3-yl)carbazol-2-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9-phenylcarbazole
PubChem CID144896848
Molecular FormulaC57H47BN2O2
Molecular Weight802.83 g/mol
Exact Mass802.37
IUPAC Name2-[3-[9-(9,9-dimethylfluoren-3-yl)carbazol-2-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9-phenylcarbazole
SMILESCC1(C)c2ccccc2-c2cc(-n3c4ccccc4c4ccc(-c5cc(B6OC(C)(C)C(C)(C)O6)cc(-c6ccc7c8ccccc8n(-c8ccccc8)c7c6)c5)cc43)ccc21
InChIInChI=1S/C57H47BN2O2/c1-55(2)49-21-13-10-18-43(49)48-35-42(26-29-50(48)55)60-52-23-15-12-20-45(52)47-28-25-37(34-54(47)60)39-30-38(31-40(32-39)58-61-56(3,4)57(5,6)62-58)36-24-27-46-44-19-11-14-22-51(44)59(53(46)33-36)41-16-8-7-9-17-41/h7-35H,1-6H3
InChIKeyCSVLJPDPXPWFDY-UHFFFAOYSA-N
XLogP13.82
TPSA28.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.83
LogP ≤ 513.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[9-(9,9-dimethylfluoren-3-yl)carbazol-2-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9-phenylcarbazole?
The IUPAC name of 2-[3-[9-(9,9-dimethylfluoren-3-yl)carbazol-2-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9-phenylcarbazole (CID 144896848) is 2-[3-[9-(9,9-dimethylfluoren-3-yl)carbazol-2-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9-phenylcarbazole.
What is the SMILES notation for 2-[3-[9-(9,9-dimethylfluoren-3-yl)carbazol-2-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9-phenylcarbazole?
The canonical SMILES for 2-[3-[9-(9,9-dimethylfluoren-3-yl)carbazol-2-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9-phenylcarbazole is CC1(C)c2ccccc2-c2cc(-n3c4ccccc4c4ccc(-c5cc(B6OC(C)(C)C(C)(C)O6)cc(-c6ccc7c8ccccc8n(-c8ccccc8)c7c6)c5)cc43)ccc21.
What is the InChIKey of 2-[3-[9-(9,9-dimethylfluoren-3-yl)carbazol-2-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9-phenylcarbazole?
The InChIKey is CSVLJPDPXPWFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H47BN2O2/c1-55(2)49-21-13-10-18-43(49)48-35-42(26-29-50(48)55)60-52-23-15-12-20-45(52)47-28-25-37(34-54(47)60)39-30-38(31-40(32-39)58-61-56(3,4)57(5,6)62-58)36-24-27-46-44-19-11-14-22-51(44)59(53(46)33-36)41-16-8-7-9-17-41/h7-35H,1-6H3.
What are the key properties of 2-[3-[9-(9,9-dimethylfluoren-3-yl)carbazol-2-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9-phenylcarbazole?
2-[3-[9-(9,9-dimethylfluoren-3-yl)carbazol-2-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9-phenylcarbazole has a molecular weight of 802.83 g/mol, XLogP of 13.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[9-(9,9-dimethylfluoren-3-yl)carbazol-2-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9-phenylcarbazole is sourced from PubChem (CID 144896848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).