9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-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

C69H60B2F2N6O4 — CID 164737698

IUPAC9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-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
SMILESCC1(C)OB(c2ccc(N(c3ccc(F)cc3)c3ccc4c(c3)c3cc(N(c5ccc(F)cc5)c5ccc(B6OC(C)(C)C(C)(C)O6)cc5)ccc3n4-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)cc2)OC1(C)C
InChIInChI=1S/C69H60B2F2N6O4/c1-66(2)67(3,4)81-70(80-66)48-22-30-52(31-23-48)77(54-34-26-50(72)27-35-54)57-38-40-61-59(43-57)60-44-58(78(55-36-28-51(73)29-37-55)53-32-24-49(25-33-53)71-82-68(5,6)69(7,8)83-71)39-41-62(60)79(61)56-21-15-20-47(42-56)65-75-63(45-16-11-9-12-17-45)74-64(76-65)46-18-13-10-14-19-46/h9-44H,1-8H3
InChIKeyYBYIMKHWXIZDAU-UHFFFAOYSA-N
MW1096.90 g/mol
LogP15.79
Rot. Bonds12

About 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-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-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-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 164737698) has the molecular formula C69H60B2F2N6O4 and a molecular weight of 1096.90 g/mol. Its IUPAC name is 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-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-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-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 CID164737698
Molecular FormulaC69H60B2F2N6O4
Molecular Weight1096.90 g/mol
Exact Mass1096.48
IUPAC Name9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-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
SMILESCC1(C)OB(c2ccc(N(c3ccc(F)cc3)c3ccc4c(c3)c3cc(N(c5ccc(F)cc5)c5ccc(B6OC(C)(C)C(C)(C)O6)cc5)ccc3n4-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)cc2)OC1(C)C
InChIInChI=1S/C69H60B2F2N6O4/c1-66(2)67(3,4)81-70(80-66)48-22-30-52(31-23-48)77(54-34-26-50(72)27-35-54)57-38-40-61-59(43-57)60-44-58(78(55-36-28-51(73)29-37-55)53-32-24-49(25-33-53)71-82-68(5,6)69(7,8)83-71)39-41-62(60)79(61)56-21-15-20-47(42-56)65-75-63(45-16-11-9-12-17-45)74-64(76-65)46-18-13-10-14-19-46/h9-44H,1-8H3
InChIKeyYBYIMKHWXIZDAU-UHFFFAOYSA-N
XLogP15.79
TPSA87.00 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001096.90
LogP ≤ 515.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-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-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-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-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-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 164737698) is 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-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-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-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-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-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 CC1(C)OB(c2ccc(N(c3ccc(F)cc3)c3ccc4c(c3)c3cc(N(c5ccc(F)cc5)c5ccc(B6OC(C)(C)C(C)(C)O6)cc5)ccc3n4-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)cc2)OC1(C)C.
What is the InChIKey of 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-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 YBYIMKHWXIZDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H60B2F2N6O4/c1-66(2)67(3,4)81-70(80-66)48-22-30-52(31-23-48)77(54-34-26-50(72)27-35-54)57-38-40-61-59(43-57)60-44-58(78(55-36-28-51(73)29-37-55)53-32-24-49(25-33-53)71-82-68(5,6)69(7,8)83-71)39-41-62(60)79(61)56-21-15-20-47(42-56)65-75-63(45-16-11-9-12-17-45)74-64(76-65)46-18-13-10-14-19-46/h9-44H,1-8H3.
What are the key properties of 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-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-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-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 1096.90 g/mol, XLogP of 15.79, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-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 164737698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).