4-N-(4-fluorophenyl)-4-N-(4-hexylphenyl)-1-N,1-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzene-1,4-diamine

C48H57B2FN2O4 — CID 162474758

IUPAC4-N-(4-fluorophenyl)-4-N-(4-hexylphenyl)-1-N,1-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzene-1,4-diamine
SMILESCCCCCCc1ccc(N(c2ccc(F)cc2)c2ccc(N(c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)cc2)cc1
InChIInChI=1S/C48H57B2FN2O4/c1-10-11-12-13-14-35-15-23-39(24-16-35)52(42-29-21-38(51)22-30-42)43-31-33-44(34-32-43)53(40-25-17-36(18-26-40)49-54-45(2,3)46(4,5)55-49)41-27-19-37(20-28-41)50-56-47(6,7)48(8,9)57-50/h15-34H,10-14H2,1-9H3
InChIKeyLBUZNAIHFAHHGJ-UHFFFAOYSA-N
MW766.62 g/mol
LogP11.49
Rot. Bonds13

About 4-N-(4-fluorophenyl)-4-N-(4-hexylphenyl)-1-N,1-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzene-1,4-diamine

4-N-(4-fluorophenyl)-4-N-(4-hexylphenyl)-1-N,1-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzene-1,4-diamine (PubChem CID 162474758) has the molecular formula C48H57B2FN2O4 and a molecular weight of 766.62 g/mol. Its IUPAC name is 4-N-(4-fluorophenyl)-4-N-(4-hexylphenyl)-1-N,1-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-(4-fluorophenyl)-4-N-(4-hexylphenyl)-1-N,1-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzene-1,4-diamine
PubChem CID162474758
Molecular FormulaC48H57B2FN2O4
Molecular Weight766.62 g/mol
Exact Mass766.45
IUPAC Name4-N-(4-fluorophenyl)-4-N-(4-hexylphenyl)-1-N,1-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzene-1,4-diamine
SMILESCCCCCCc1ccc(N(c2ccc(F)cc2)c2ccc(N(c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)cc2)cc1
InChIInChI=1S/C48H57B2FN2O4/c1-10-11-12-13-14-35-15-23-39(24-16-35)52(42-29-21-38(51)22-30-42)43-31-33-44(34-32-43)53(40-25-17-36(18-26-40)49-54-45(2,3)46(4,5)55-49)41-27-19-37(20-28-41)50-56-47(6,7)48(8,9)57-50/h15-34H,10-14H2,1-9H3
InChIKeyLBUZNAIHFAHHGJ-UHFFFAOYSA-N
XLogP11.49
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.62
LogP ≤ 511.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-butylphenyl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline
CID 153472793
N-[4-(2-butyl-4-pentylphenyl)phenyl]-N-[4-(2,4-dibutylphenyl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 178088787
N-[4-[4-(3,6-dihexylcarbazol-9-yl)phenyl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline
CID 170936081
1-N,1-N,4-N,4-N-tetrakis(4-octylphenyl)benzene-1,4-diamine
CID 59470455
2-[4-(5-bromopentyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 167995454
2-(7-dodecyl-9H-fluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 71446323
(4-fluorophenyl)-(4-octylphenyl)diazene
CID 172555601
N-butyl-N-hexyl-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]diazenyl]aniline
CID 169054225
N,N-diphenyl-4-tetradecylaniline
CID 170668082
4-hexyl-N,N-diphenylaniline
CID 20525221
4-octadecyl-N,N-diphenylaniline
CID 162035815
1-N,4-N-bis(4-methylphenyl)-1-N,4-N-bis(4-octylphenyl)benzene-1,4-diamine
CID 58273977

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-fluorophenyl)-4-N-(4-hexylphenyl)-1-N,1-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzene-1,4-diamine?
The IUPAC name of 4-N-(4-fluorophenyl)-4-N-(4-hexylphenyl)-1-N,1-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzene-1,4-diamine (CID 162474758) is 4-N-(4-fluorophenyl)-4-N-(4-hexylphenyl)-1-N,1-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzene-1,4-diamine.
What is the SMILES notation for 4-N-(4-fluorophenyl)-4-N-(4-hexylphenyl)-1-N,1-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzene-1,4-diamine?
The canonical SMILES for 4-N-(4-fluorophenyl)-4-N-(4-hexylphenyl)-1-N,1-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzene-1,4-diamine is CCCCCCc1ccc(N(c2ccc(F)cc2)c2ccc(N(c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)cc2)cc1.
What is the InChIKey of 4-N-(4-fluorophenyl)-4-N-(4-hexylphenyl)-1-N,1-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzene-1,4-diamine?
The InChIKey is LBUZNAIHFAHHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H57B2FN2O4/c1-10-11-12-13-14-35-15-23-39(24-16-35)52(42-29-21-38(51)22-30-42)43-31-33-44(34-32-43)53(40-25-17-36(18-26-40)49-54-45(2,3)46(4,5)55-49)41-27-19-37(20-28-41)50-56-47(6,7)48(8,9)57-50/h15-34H,10-14H2,1-9H3.
What are the key properties of 4-N-(4-fluorophenyl)-4-N-(4-hexylphenyl)-1-N,1-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzene-1,4-diamine?
4-N-(4-fluorophenyl)-4-N-(4-hexylphenyl)-1-N,1-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzene-1,4-diamine has a molecular weight of 766.62 g/mol, XLogP of 11.49, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-fluorophenyl)-4-N-(4-hexylphenyl)-1-N,1-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzene-1,4-diamine is sourced from PubChem (CID 162474758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).