9-[2,5-diphenyl-3,4,6-tris[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]carbazole

C66H66B3NO6 — CID 142347277

IUPAC9-[2,5-diphenyl-3,4,6-tris[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]carbazole
SMILESCC1(C)OB(c2ccc(-c3c(-c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)c(-c4ccccc4)c(-n4c5ccccc5c5ccccc54)c(-c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)c3-c3ccccc3)cc2)OC1(C)C
InChIInChI=1S/C66H66B3NO6/c1-61(2)62(3,4)72-67(71-61)48-37-31-45(32-38-48)55-56(43-23-15-13-16-24-43)59(47-35-41-50(42-36-47)69-75-65(9,10)66(11,12)76-69)60(70-53-29-21-19-27-51(53)52-28-20-22-30-54(52)70)58(44-25-17-14-18-26-44)57(55)46-33-39-49(40-34-46)68-73-63(5,6)64(7,8)74-68/h13-42H,1-12H3
InChIKeyHVIYEAUUSBEJDF-UHFFFAOYSA-N
MW1001.69 g/mol
LogP14.02
Rot. Bonds9

About 9-[2,5-diphenyl-3,4,6-tris[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]carbazole

9-[2,5-diphenyl-3,4,6-tris[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]carbazole (PubChem CID 142347277) has the molecular formula C66H66B3NO6 and a molecular weight of 1001.69 g/mol. Its IUPAC name is 9-[2,5-diphenyl-3,4,6-tris[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]carbazole.

Molecular Properties

Compound Name9-[2,5-diphenyl-3,4,6-tris[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]carbazole
PubChem CID142347277
Molecular FormulaC66H66B3NO6
Molecular Weight1001.69 g/mol
Exact Mass1001.52
IUPAC Name9-[2,5-diphenyl-3,4,6-tris[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]carbazole
SMILESCC1(C)OB(c2ccc(-c3c(-c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)c(-c4ccccc4)c(-n4c5ccccc5c5ccccc54)c(-c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)c3-c3ccccc3)cc2)OC1(C)C
InChIInChI=1S/C66H66B3NO6/c1-61(2)62(3,4)72-67(71-61)48-37-31-45(32-38-48)55-56(43-23-15-13-16-24-43)59(47-35-41-50(42-36-47)69-75-65(9,10)66(11,12)76-69)60(70-53-29-21-19-27-51(53)52-28-20-22-30-54(52)70)58(44-25-17-14-18-26-44)57(55)46-33-39-49(40-34-46)68-73-63(5,6)64(7,8)74-68/h13-42H,1-12H3
InChIKeyHVIYEAUUSBEJDF-UHFFFAOYSA-N
XLogP14.02
TPSA60.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001001.69
LogP ≤ 514.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 9-[2,5-diphenyl-3,4,6-tris[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]carbazole?
The IUPAC name of 9-[2,5-diphenyl-3,4,6-tris[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]carbazole (CID 142347277) is 9-[2,5-diphenyl-3,4,6-tris[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]carbazole.
What is the SMILES notation for 9-[2,5-diphenyl-3,4,6-tris[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]carbazole?
The canonical SMILES for 9-[2,5-diphenyl-3,4,6-tris[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]carbazole is CC1(C)OB(c2ccc(-c3c(-c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)c(-c4ccccc4)c(-n4c5ccccc5c5ccccc54)c(-c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)c3-c3ccccc3)cc2)OC1(C)C.
What is the InChIKey of 9-[2,5-diphenyl-3,4,6-tris[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]carbazole?
The InChIKey is HVIYEAUUSBEJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H66B3NO6/c1-61(2)62(3,4)72-67(71-61)48-37-31-45(32-38-48)55-56(43-23-15-13-16-24-43)59(47-35-41-50(42-36-47)69-75-65(9,10)66(11,12)76-69)60(70-53-29-21-19-27-51(53)52-28-20-22-30-54(52)70)58(44-25-17-14-18-26-44)57(55)46-33-39-49(40-34-46)68-73-63(5,6)64(7,8)74-68/h13-42H,1-12H3.
What are the key properties of 9-[2,5-diphenyl-3,4,6-tris[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]carbazole?
9-[2,5-diphenyl-3,4,6-tris[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]carbazole has a molecular weight of 1001.69 g/mol, XLogP of 14.02, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2,5-diphenyl-3,4,6-tris[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]carbazole is sourced from PubChem (CID 142347277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).