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

C54H50B2F3N3O4 — CID 164737680

IUPAC3-N,6-N,9-tris(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-c3ccc(F)cc3)cc2)OC1(C)C
InChIInChI=1S/C54H50B2F3N3O4/c1-51(2)52(3,4)64-55(63-51)35-9-19-40(20-10-35)60(42-23-13-37(57)14-24-42)45-29-31-49-47(33-45)48-34-46(30-32-50(48)62(49)44-27-17-39(59)18-28-44)61(43-25-15-38(58)16-26-43)41-21-11-36(12-22-41)56-65-53(5,6)54(7,8)66-56/h9-34H,1-8H3
InChIKeyAPHXOFVCSDEYNM-UHFFFAOYSA-N
MW883.63 g/mol
LogP12.74
Rot. Bonds9

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

3-N,6-N,9-tris(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 164737680) has the molecular formula C54H50B2F3N3O4 and a molecular weight of 883.63 g/mol. Its IUPAC name is 3-N,6-N,9-tris(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 Name3-N,6-N,9-tris(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 CID164737680
Molecular FormulaC54H50B2F3N3O4
Molecular Weight883.63 g/mol
Exact Mass883.39
IUPAC Name3-N,6-N,9-tris(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-c3ccc(F)cc3)cc2)OC1(C)C
InChIInChI=1S/C54H50B2F3N3O4/c1-51(2)52(3,4)64-55(63-51)35-9-19-40(20-10-35)60(42-23-13-37(57)14-24-42)45-29-31-49-47(33-45)48-34-46(30-32-50(48)62(49)44-27-17-39(59)18-28-44)61(43-25-15-38(58)16-26-43)41-21-11-36(12-22-41)56-65-53(5,6)54(7,8)66-56/h9-34H,1-8H3
InChIKeyAPHXOFVCSDEYNM-UHFFFAOYSA-N
XLogP12.74
TPSA48.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.63
LogP ≤ 512.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-N,6-N,9-tris(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 3-N,6-N,9-tris(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 3-N,6-N,9-tris(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 164737680) is 3-N,6-N,9-tris(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 3-N,6-N,9-tris(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 3-N,6-N,9-tris(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-c3ccc(F)cc3)cc2)OC1(C)C.
What is the InChIKey of 3-N,6-N,9-tris(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 APHXOFVCSDEYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H50B2F3N3O4/c1-51(2)52(3,4)64-55(63-51)35-9-19-40(20-10-35)60(42-23-13-37(57)14-24-42)45-29-31-49-47(33-45)48-34-46(30-32-50(48)62(49)44-27-17-39(59)18-28-44)61(43-25-15-38(58)16-26-43)41-21-11-36(12-22-41)56-65-53(5,6)54(7,8)66-56/h9-34H,1-8H3.
What are the key properties of 3-N,6-N,9-tris(4-fluorophenyl)-3-N,6-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole-3,6-diamine?
3-N,6-N,9-tris(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 883.63 g/mol, XLogP of 12.74, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,6-N,9-tris(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 164737680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).