9-(4-fluorophenyl)-3-N,6-N-bis(2-phenylphenyl)-3-N,6-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole-3,6-diamine

C66H60B2FN3O4 — CID 164737745

IUPAC9-(4-fluorophenyl)-3-N,6-N-bis(2-phenylphenyl)-3-N,6-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole-3,6-diamine
SMILESCC1(C)OB(c2ccc(N(c3ccc4c(c3)c3cc(N(c5ccc(B6OC(C)(C)C(C)(C)O6)cc5)c5ccccc5-c5ccccc5)ccc3n4-c3ccc(F)cc3)c3ccccc3-c3ccccc3)cc2)OC1(C)C
InChIInChI=1S/C66H60B2FN3O4/c1-63(2)64(3,4)74-67(73-63)47-27-33-50(34-28-47)70(59-25-17-15-23-55(59)45-19-11-9-12-20-45)53-39-41-61-57(43-53)58-44-54(40-42-62(58)72(61)52-37-31-49(69)32-38-52)71(60-26-18-16-24-56(60)46-21-13-10-14-22-46)51-35-29-48(30-36-51)68-75-65(5,6)66(7,8)76-68/h9-44H,1-8H3
InChIKeyMGDFXUVUTDBCSS-UHFFFAOYSA-N
MW999.85 g/mol
LogP15.79
Rot. Bonds11

About 9-(4-fluorophenyl)-3-N,6-N-bis(2-phenylphenyl)-3-N,6-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole-3,6-diamine

9-(4-fluorophenyl)-3-N,6-N-bis(2-phenylphenyl)-3-N,6-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole-3,6-diamine (PubChem CID 164737745) has the molecular formula C66H60B2FN3O4 and a molecular weight of 999.85 g/mol. Its IUPAC name is 9-(4-fluorophenyl)-3-N,6-N-bis(2-phenylphenyl)-3-N,6-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole-3,6-diamine.

Molecular Properties

Compound Name9-(4-fluorophenyl)-3-N,6-N-bis(2-phenylphenyl)-3-N,6-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole-3,6-diamine
PubChem CID164737745
Molecular FormulaC66H60B2FN3O4
Molecular Weight999.85 g/mol
Exact Mass999.48
IUPAC Name9-(4-fluorophenyl)-3-N,6-N-bis(2-phenylphenyl)-3-N,6-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole-3,6-diamine
SMILESCC1(C)OB(c2ccc(N(c3ccc4c(c3)c3cc(N(c5ccc(B6OC(C)(C)C(C)(C)O6)cc5)c5ccccc5-c5ccccc5)ccc3n4-c3ccc(F)cc3)c3ccccc3-c3ccccc3)cc2)OC1(C)C
InChIInChI=1S/C66H60B2FN3O4/c1-63(2)64(3,4)74-67(73-63)47-27-33-50(34-28-47)70(59-25-17-15-23-55(59)45-19-11-9-12-20-45)53-39-41-61-57(43-53)58-44-54(40-42-62(58)72(61)52-37-31-49(69)32-38-52)71(60-26-18-16-24-56(60)46-21-13-10-14-22-46)51-35-29-48(30-36-51)68-75-65(5,6)66(7,8)76-68/h9-44H,1-8H3
InChIKeyMGDFXUVUTDBCSS-UHFFFAOYSA-N
XLogP15.79
TPSA48.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500999.85
LogP ≤ 515.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 9-(4-fluorophenyl)-3-N,6-N-bis(2-phenylphenyl)-3-N,6-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole-3,6-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(4-fluorophenyl)-3-N,6-N-bis(2-phenylphenyl)-3-N,6-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole-3,6-diamine?
The IUPAC name of 9-(4-fluorophenyl)-3-N,6-N-bis(2-phenylphenyl)-3-N,6-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole-3,6-diamine (CID 164737745) is 9-(4-fluorophenyl)-3-N,6-N-bis(2-phenylphenyl)-3-N,6-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole-3,6-diamine.
What is the SMILES notation for 9-(4-fluorophenyl)-3-N,6-N-bis(2-phenylphenyl)-3-N,6-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole-3,6-diamine?
The canonical SMILES for 9-(4-fluorophenyl)-3-N,6-N-bis(2-phenylphenyl)-3-N,6-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole-3,6-diamine is CC1(C)OB(c2ccc(N(c3ccc4c(c3)c3cc(N(c5ccc(B6OC(C)(C)C(C)(C)O6)cc5)c5ccccc5-c5ccccc5)ccc3n4-c3ccc(F)cc3)c3ccccc3-c3ccccc3)cc2)OC1(C)C.
What is the InChIKey of 9-(4-fluorophenyl)-3-N,6-N-bis(2-phenylphenyl)-3-N,6-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole-3,6-diamine?
The InChIKey is MGDFXUVUTDBCSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H60B2FN3O4/c1-63(2)64(3,4)74-67(73-63)47-27-33-50(34-28-47)70(59-25-17-15-23-55(59)45-19-11-9-12-20-45)53-39-41-61-57(43-53)58-44-54(40-42-62(58)72(61)52-37-31-49(69)32-38-52)71(60-26-18-16-24-56(60)46-21-13-10-14-22-46)51-35-29-48(30-36-51)68-75-65(5,6)66(7,8)76-68/h9-44H,1-8H3.
What are the key properties of 9-(4-fluorophenyl)-3-N,6-N-bis(2-phenylphenyl)-3-N,6-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole-3,6-diamine?
9-(4-fluorophenyl)-3-N,6-N-bis(2-phenylphenyl)-3-N,6-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole-3,6-diamine has a molecular weight of 999.85 g/mol, XLogP of 15.79, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-fluorophenyl)-3-N,6-N-bis(2-phenylphenyl)-3-N,6-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole-3,6-diamine is sourced from PubChem (CID 164737745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).