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

C66H59B2F2N3O4 — CID 147255016

IUPAC9-(2,6-diphenylphenyl)-3-N,6-N-bis(4-fluorophenyl)-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(c3ccc(F)cc3)c3ccc4c(c3)c3cc(N(c5ccc(F)cc5)c5ccc(B6OC(C)(C)C(C)(C)O6)cc5)ccc3n4-c3c(-c4ccccc4)cccc3-c3ccccc3)cc2)OC1(C)C
InChIInChI=1S/C66H59B2F2N3O4/c1-63(2)64(3,4)75-67(74-63)46-22-30-50(31-23-46)71(52-34-26-48(69)27-35-52)54-38-40-60-58(42-54)59-43-55(72(53-36-28-49(70)29-37-53)51-32-24-47(25-33-51)68-76-65(5,6)66(7,8)77-68)39-41-61(59)73(60)62-56(44-16-11-9-12-17-44)20-15-21-57(62)45-18-13-10-14-19-45/h9-43H,1-8H3
InChIKeyCNKWGOSJCWXDRW-UHFFFAOYSA-N
MW1017.84 g/mol
LogP15.93
Rot. Bonds11

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

9-(2,6-diphenylphenyl)-3-N,6-N-bis(4-fluorophenyl)-3-N,6-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole-3,6-diamine (PubChem CID 147255016) has the molecular formula C66H59B2F2N3O4 and a molecular weight of 1017.84 g/mol. Its IUPAC name is 9-(2,6-diphenylphenyl)-3-N,6-N-bis(4-fluorophenyl)-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-(2,6-diphenylphenyl)-3-N,6-N-bis(4-fluorophenyl)-3-N,6-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole-3,6-diamine
PubChem CID147255016
Molecular FormulaC66H59B2F2N3O4
Molecular Weight1017.84 g/mol
Exact Mass1017.47
IUPAC Name9-(2,6-diphenylphenyl)-3-N,6-N-bis(4-fluorophenyl)-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(c3ccc(F)cc3)c3ccc4c(c3)c3cc(N(c5ccc(F)cc5)c5ccc(B6OC(C)(C)C(C)(C)O6)cc5)ccc3n4-c3c(-c4ccccc4)cccc3-c3ccccc3)cc2)OC1(C)C
InChIInChI=1S/C66H59B2F2N3O4/c1-63(2)64(3,4)75-67(74-63)46-22-30-50(31-23-46)71(52-34-26-48(69)27-35-52)54-38-40-60-58(42-54)59-43-55(72(53-36-28-49(70)29-37-53)51-32-24-47(25-33-51)68-76-65(5,6)66(7,8)77-68)39-41-61(59)73(60)62-56(44-16-11-9-12-17-44)20-15-21-57(62)45-18-13-10-14-19-45/h9-43H,1-8H3
InChIKeyCNKWGOSJCWXDRW-UHFFFAOYSA-N
XLogP15.93
TPSA48.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001017.84
LogP ≤ 515.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 9-(2,6-diphenylphenyl)-3-N,6-N-bis(4-fluorophenyl)-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-(2,6-diphenylphenyl)-3-N,6-N-bis(4-fluorophenyl)-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-(2,6-diphenylphenyl)-3-N,6-N-bis(4-fluorophenyl)-3-N,6-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole-3,6-diamine (CID 147255016) is 9-(2,6-diphenylphenyl)-3-N,6-N-bis(4-fluorophenyl)-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-(2,6-diphenylphenyl)-3-N,6-N-bis(4-fluorophenyl)-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-(2,6-diphenylphenyl)-3-N,6-N-bis(4-fluorophenyl)-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(c3ccc(F)cc3)c3ccc4c(c3)c3cc(N(c5ccc(F)cc5)c5ccc(B6OC(C)(C)C(C)(C)O6)cc5)ccc3n4-c3c(-c4ccccc4)cccc3-c3ccccc3)cc2)OC1(C)C.
What is the InChIKey of 9-(2,6-diphenylphenyl)-3-N,6-N-bis(4-fluorophenyl)-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 CNKWGOSJCWXDRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H59B2F2N3O4/c1-63(2)64(3,4)75-67(74-63)46-22-30-50(31-23-46)71(52-34-26-48(69)27-35-52)54-38-40-60-58(42-54)59-43-55(72(53-36-28-49(70)29-37-53)51-32-24-47(25-33-51)68-76-65(5,6)66(7,8)77-68)39-41-61(59)73(60)62-56(44-16-11-9-12-17-44)20-15-21-57(62)45-18-13-10-14-19-45/h9-43H,1-8H3.
What are the key properties of 9-(2,6-diphenylphenyl)-3-N,6-N-bis(4-fluorophenyl)-3-N,6-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole-3,6-diamine?
9-(2,6-diphenylphenyl)-3-N,6-N-bis(4-fluorophenyl)-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 1017.84 g/mol, XLogP of 15.93, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,6-diphenylphenyl)-3-N,6-N-bis(4-fluorophenyl)-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 147255016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).