9-(4-tert-butylphenyl)-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

C58H59B2F2N3O4 — CID 164737731

IUPAC9-(4-tert-butylphenyl)-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
SMILESCC(C)(C)c1ccc(-n2c3ccc(N(c4ccc(F)cc4)c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)cc3c3cc(N(c4ccc(F)cc4)c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)ccc32)cc1
InChIInChI=1S/C58H59B2F2N3O4/c1-54(2,3)38-12-22-47(23-13-38)65-52-34-32-48(63(45-28-18-41(61)19-29-45)43-24-14-39(15-25-43)59-66-55(4,5)56(6,7)67-59)36-50(52)51-37-49(33-35-53(51)65)64(46-30-20-42(62)21-31-46)44-26-16-40(17-27-44)60-68-57(8,9)58(10,11)69-60/h12-37H,1-11H3
InChIKeyHXIACWIZZQJRIV-UHFFFAOYSA-N
MW921.75 g/mol
LogP13.90
Rot. Bonds9

About 9-(4-tert-butylphenyl)-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-(4-tert-butylphenyl)-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 164737731) has the molecular formula C58H59B2F2N3O4 and a molecular weight of 921.75 g/mol. Its IUPAC name is 9-(4-tert-butylphenyl)-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-(4-tert-butylphenyl)-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 CID164737731
Molecular FormulaC58H59B2F2N3O4
Molecular Weight921.75 g/mol
Exact Mass921.47
IUPAC Name9-(4-tert-butylphenyl)-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
SMILESCC(C)(C)c1ccc(-n2c3ccc(N(c4ccc(F)cc4)c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)cc3c3cc(N(c4ccc(F)cc4)c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)ccc32)cc1
InChIInChI=1S/C58H59B2F2N3O4/c1-54(2,3)38-12-22-47(23-13-38)65-52-34-32-48(63(45-28-18-41(61)19-29-45)43-24-14-39(15-25-43)59-66-55(4,5)56(6,7)67-59)36-50(52)51-37-49(33-35-53(51)65)64(46-30-20-42(62)21-31-46)44-26-16-40(17-27-44)60-68-57(8,9)58(10,11)69-60/h12-37H,1-11H3
InChIKeyHXIACWIZZQJRIV-UHFFFAOYSA-N
XLogP13.90
TPSA48.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.75
LogP ≤ 513.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-(4-tert-butylphenyl)-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-(4-tert-butylphenyl)-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 164737731) is 9-(4-tert-butylphenyl)-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-(4-tert-butylphenyl)-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-(4-tert-butylphenyl)-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 CC(C)(C)c1ccc(-n2c3ccc(N(c4ccc(F)cc4)c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)cc3c3cc(N(c4ccc(F)cc4)c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)ccc32)cc1.
What is the InChIKey of 9-(4-tert-butylphenyl)-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 HXIACWIZZQJRIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H59B2F2N3O4/c1-54(2,3)38-12-22-47(23-13-38)65-52-34-32-48(63(45-28-18-41(61)19-29-45)43-24-14-39(15-25-43)59-66-55(4,5)56(6,7)67-59)36-50(52)51-37-49(33-35-53(51)65)64(46-30-20-42(62)21-31-46)44-26-16-40(17-27-44)60-68-57(8,9)58(10,11)69-60/h12-37H,1-11H3.
What are the key properties of 9-(4-tert-butylphenyl)-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-(4-tert-butylphenyl)-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 921.75 g/mol, XLogP of 13.90, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-tert-butylphenyl)-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 164737731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).