9-(2,6-dimethylphenyl)-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

C56H55B2F2N3O4 — CID 164737677

IUPAC9-(2,6-dimethylphenyl)-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
SMILESCc1cccc(C)c1-n1c2ccc(N(c3ccc(F)cc3)c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)cc2c2cc(N(c3ccc(F)cc3)c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)ccc21
InChIInChI=1S/C56H55B2F2N3O4/c1-36-12-11-13-37(2)52(36)63-50-32-30-46(61(44-26-18-40(59)19-27-44)42-22-14-38(15-23-42)57-64-53(3,4)54(5,6)65-57)34-48(50)49-35-47(31-33-51(49)63)62(45-28-20-41(60)21-29-45)43-24-16-39(17-25-43)58-66-55(7,8)56(9,10)67-58/h11-35H,1-10H3
InChIKeyQZQTXJUFVODPMN-UHFFFAOYSA-N
MW893.69 g/mol
LogP13.22
Rot. Bonds9

About 9-(2,6-dimethylphenyl)-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-dimethylphenyl)-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 164737677) has the molecular formula C56H55B2F2N3O4 and a molecular weight of 893.69 g/mol. Its IUPAC name is 9-(2,6-dimethylphenyl)-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-dimethylphenyl)-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 CID164737677
Molecular FormulaC56H55B2F2N3O4
Molecular Weight893.69 g/mol
Exact Mass893.43
IUPAC Name9-(2,6-dimethylphenyl)-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
SMILESCc1cccc(C)c1-n1c2ccc(N(c3ccc(F)cc3)c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)cc2c2cc(N(c3ccc(F)cc3)c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)ccc21
InChIInChI=1S/C56H55B2F2N3O4/c1-36-12-11-13-37(2)52(36)63-50-32-30-46(61(44-26-18-40(59)19-27-44)42-22-14-38(15-23-42)57-64-53(3,4)54(5,6)65-57)34-48(50)49-35-47(31-33-51(49)63)62(45-28-20-41(60)21-29-45)43-24-16-39(17-25-43)58-66-55(7,8)56(9,10)67-58/h11-35H,1-10H3
InChIKeyQZQTXJUFVODPMN-UHFFFAOYSA-N
XLogP13.22
TPSA48.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.69
LogP ≤ 513.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 9-(2,6-dimethylphenyl)-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-dimethylphenyl)-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-dimethylphenyl)-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 164737677) is 9-(2,6-dimethylphenyl)-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-dimethylphenyl)-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-dimethylphenyl)-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 Cc1cccc(C)c1-n1c2ccc(N(c3ccc(F)cc3)c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)cc2c2cc(N(c3ccc(F)cc3)c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)ccc21.
What is the InChIKey of 9-(2,6-dimethylphenyl)-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 QZQTXJUFVODPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H55B2F2N3O4/c1-36-12-11-13-37(2)52(36)63-50-32-30-46(61(44-26-18-40(59)19-27-44)42-22-14-38(15-23-42)57-64-53(3,4)54(5,6)65-57)34-48(50)49-35-47(31-33-51(49)63)62(45-28-20-41(60)21-29-45)43-24-16-39(17-25-43)58-66-55(7,8)56(9,10)67-58/h11-35H,1-10H3.
What are the key properties of 9-(2,6-dimethylphenyl)-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-dimethylphenyl)-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 893.69 g/mol, XLogP of 13.22, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,6-dimethylphenyl)-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 164737677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).