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

C59H56B2FN3O4 — CID 164737747

IUPAC6-N-(4-fluorophenyl)-3-N-(4-methylphenyl)-9-naphthalen-1-yl-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(F)cc4)c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)ccc2n3-c2cccc3ccccc23)cc1
InChIInChI=1S/C59H56B2FN3O4/c1-39-17-25-44(26-18-39)63(45-27-19-41(20-28-45)60-66-56(2,3)57(4,5)67-60)48-33-35-54-51(37-48)52-38-49(34-36-55(52)65(54)53-16-12-14-40-13-10-11-15-50(40)53)64(47-31-23-43(62)24-32-47)46-29-21-42(22-30-46)61-68-58(6,7)59(8,9)69-61/h10-38H,1-9H3
InChIKeyHPBCXSHXASPICV-UHFFFAOYSA-N
MW911.74 g/mol
LogP13.92
Rot. Bonds9

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

6-N-(4-fluorophenyl)-3-N-(4-methylphenyl)-9-naphthalen-1-yl-3-N,6-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole-3,6-diamine (PubChem CID 164737747) has the molecular formula C59H56B2FN3O4 and a molecular weight of 911.74 g/mol. Its IUPAC name is 6-N-(4-fluorophenyl)-3-N-(4-methylphenyl)-9-naphthalen-1-yl-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 Name6-N-(4-fluorophenyl)-3-N-(4-methylphenyl)-9-naphthalen-1-yl-3-N,6-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole-3,6-diamine
PubChem CID164737747
Molecular FormulaC59H56B2FN3O4
Molecular Weight911.74 g/mol
Exact Mass911.44
IUPAC Name6-N-(4-fluorophenyl)-3-N-(4-methylphenyl)-9-naphthalen-1-yl-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(F)cc4)c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)ccc2n3-c2cccc3ccccc23)cc1
InChIInChI=1S/C59H56B2FN3O4/c1-39-17-25-44(26-18-39)63(45-27-19-41(20-28-45)60-66-56(2,3)57(4,5)67-60)48-33-35-54-51(37-48)52-38-49(34-36-55(52)65(54)53-16-12-14-40-13-10-11-15-50(40)53)64(47-31-23-43(62)24-32-47)46-29-21-42(22-30-46)61-68-58(6,7)59(8,9)69-61/h10-38H,1-9H3
InChIKeyHPBCXSHXASPICV-UHFFFAOYSA-N
XLogP13.92
TPSA48.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500911.74
LogP ≤ 513.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-N-(4-fluorophenyl)-3-N-(4-methylphenyl)-9-naphthalen-1-yl-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 6-N-(4-fluorophenyl)-3-N-(4-methylphenyl)-9-naphthalen-1-yl-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 6-N-(4-fluorophenyl)-3-N-(4-methylphenyl)-9-naphthalen-1-yl-3-N,6-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole-3,6-diamine (CID 164737747) is 6-N-(4-fluorophenyl)-3-N-(4-methylphenyl)-9-naphthalen-1-yl-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 6-N-(4-fluorophenyl)-3-N-(4-methylphenyl)-9-naphthalen-1-yl-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 6-N-(4-fluorophenyl)-3-N-(4-methylphenyl)-9-naphthalen-1-yl-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(F)cc4)c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)ccc2n3-c2cccc3ccccc23)cc1.
What is the InChIKey of 6-N-(4-fluorophenyl)-3-N-(4-methylphenyl)-9-naphthalen-1-yl-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 HPBCXSHXASPICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H56B2FN3O4/c1-39-17-25-44(26-18-39)63(45-27-19-41(20-28-45)60-66-56(2,3)57(4,5)67-60)48-33-35-54-51(37-48)52-38-49(34-36-55(52)65(54)53-16-12-14-40-13-10-11-15-50(40)53)64(47-31-23-43(62)24-32-47)46-29-21-42(22-30-46)61-68-58(6,7)59(8,9)69-61/h10-38H,1-9H3.
What are the key properties of 6-N-(4-fluorophenyl)-3-N-(4-methylphenyl)-9-naphthalen-1-yl-3-N,6-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole-3,6-diamine?
6-N-(4-fluorophenyl)-3-N-(4-methylphenyl)-9-naphthalen-1-yl-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 911.74 g/mol, XLogP of 13.92, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(4-fluorophenyl)-3-N-(4-methylphenyl)-9-naphthalen-1-yl-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 164737747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).