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

C56H56B2FN3O4 — CID 164737681

IUPAC9-(4-fluorophenyl)-3-N,6-N-bis(4-methylphenyl)-3-N,6-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole-3,6-diamine
SMILESCc1ccc(N(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c2ccc3c(c2)c2cc(N(c4ccc(C)cc4)c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)ccc2n3-c2ccc(F)cc2)cc1
InChIInChI=1S/C56H56B2FN3O4/c1-37-11-21-42(22-12-37)60(44-25-15-39(16-26-44)57-63-53(3,4)54(5,6)64-57)47-31-33-51-49(35-47)50-36-48(32-34-52(50)62(51)46-29-19-41(59)20-30-46)61(43-23-13-38(2)14-24-43)45-27-17-40(18-28-45)58-65-55(7,8)56(9,10)66-58/h11-36H,1-10H3
InChIKeyVOMIYXOSZZANFD-UHFFFAOYSA-N
MW875.70 g/mol
LogP13.08
Rot. Bonds9

About 9-(4-fluorophenyl)-3-N,6-N-bis(4-methylphenyl)-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(4-methylphenyl)-3-N,6-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole-3,6-diamine (PubChem CID 164737681) has the molecular formula C56H56B2FN3O4 and a molecular weight of 875.70 g/mol. Its IUPAC name is 9-(4-fluorophenyl)-3-N,6-N-bis(4-methylphenyl)-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(4-methylphenyl)-3-N,6-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole-3,6-diamine
PubChem CID164737681
Molecular FormulaC56H56B2FN3O4
Molecular Weight875.70 g/mol
Exact Mass875.44
IUPAC Name9-(4-fluorophenyl)-3-N,6-N-bis(4-methylphenyl)-3-N,6-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole-3,6-diamine
SMILESCc1ccc(N(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c2ccc3c(c2)c2cc(N(c4ccc(C)cc4)c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)ccc2n3-c2ccc(F)cc2)cc1
InChIInChI=1S/C56H56B2FN3O4/c1-37-11-21-42(22-12-37)60(44-25-15-39(16-26-44)57-63-53(3,4)54(5,6)64-57)47-31-33-51-49(35-47)50-36-48(32-34-52(50)62(51)46-29-19-41(59)20-30-46)61(43-23-13-38(2)14-24-43)45-27-17-40(18-28-45)58-65-55(7,8)56(9,10)66-58/h11-36H,1-10H3
InChIKeyVOMIYXOSZZANFD-UHFFFAOYSA-N
XLogP13.08
TPSA48.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.70
LogP ≤ 513.08
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(4-methylphenyl)-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(4-methylphenyl)-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(4-methylphenyl)-3-N,6-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole-3,6-diamine (CID 164737681) is 9-(4-fluorophenyl)-3-N,6-N-bis(4-methylphenyl)-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(4-methylphenyl)-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(4-methylphenyl)-3-N,6-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole-3,6-diamine is Cc1ccc(N(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c2ccc3c(c2)c2cc(N(c4ccc(C)cc4)c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)ccc2n3-c2ccc(F)cc2)cc1.
What is the InChIKey of 9-(4-fluorophenyl)-3-N,6-N-bis(4-methylphenyl)-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 VOMIYXOSZZANFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H56B2FN3O4/c1-37-11-21-42(22-12-37)60(44-25-15-39(16-26-44)57-63-53(3,4)54(5,6)64-57)47-31-33-51-49(35-47)50-36-48(32-34-52(50)62(51)46-29-19-41(59)20-30-46)61(43-23-13-38(2)14-24-43)45-27-17-40(18-28-45)58-65-55(7,8)56(9,10)66-58/h11-36H,1-10H3.
What are the key properties of 9-(4-fluorophenyl)-3-N,6-N-bis(4-methylphenyl)-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(4-methylphenyl)-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 875.70 g/mol, XLogP of 13.08, 9 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(4-methylphenyl)-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 164737681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).