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

C63H56B2F2N6O4 — CID 164737693

IUPAC9-(4,6-diphenyl-1,3,5-triazin-2-yl)-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-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)OC1(C)C
InChIInChI=1S/C63H56B2F2N6O4/c1-60(2)61(3,4)75-64(74-60)43-19-27-47(28-20-43)71(49-31-23-45(66)24-32-49)51-35-37-55-53(39-51)54-40-52(72(50-33-25-46(67)26-34-50)48-29-21-44(22-30-48)65-76-62(5,6)63(7,8)77-65)36-38-56(54)73(55)59-69-57(41-15-11-9-12-16-41)68-58(70-59)42-17-13-10-14-18-42/h9-40H,1-8H3
InChIKeyKGVOPINOGQROFR-UHFFFAOYSA-N
MW1020.80 g/mol
LogP14.12
Rot. Bonds11

About 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-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-(4,6-diphenyl-1,3,5-triazin-2-yl)-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 164737693) has the molecular formula C63H56B2F2N6O4 and a molecular weight of 1020.80 g/mol. Its IUPAC name is 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-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-(4,6-diphenyl-1,3,5-triazin-2-yl)-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 CID164737693
Molecular FormulaC63H56B2F2N6O4
Molecular Weight1020.80 g/mol
Exact Mass1020.45
IUPAC Name9-(4,6-diphenyl-1,3,5-triazin-2-yl)-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-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)OC1(C)C
InChIInChI=1S/C63H56B2F2N6O4/c1-60(2)61(3,4)75-64(74-60)43-19-27-47(28-20-43)71(49-31-23-45(66)24-32-49)51-35-37-55-53(39-51)54-40-52(72(50-33-25-46(67)26-34-50)48-29-21-44(22-30-48)65-76-62(5,6)63(7,8)77-65)36-38-56(54)73(55)59-69-57(41-15-11-9-12-16-41)68-58(70-59)42-17-13-10-14-18-42/h9-40H,1-8H3
InChIKeyKGVOPINOGQROFR-UHFFFAOYSA-N
XLogP14.12
TPSA87.00 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001020.80
LogP ≤ 514.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-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-(4,6-diphenyl-1,3,5-triazin-2-yl)-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-(4,6-diphenyl-1,3,5-triazin-2-yl)-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 164737693) is 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-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-(4,6-diphenyl-1,3,5-triazin-2-yl)-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-(4,6-diphenyl-1,3,5-triazin-2-yl)-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-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)OC1(C)C.
What is the InChIKey of 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-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 KGVOPINOGQROFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H56B2F2N6O4/c1-60(2)61(3,4)75-64(74-60)43-19-27-47(28-20-43)71(49-31-23-45(66)24-32-49)51-35-37-55-53(39-51)54-40-52(72(50-33-25-46(67)26-34-50)48-29-21-44(22-30-48)65-76-62(5,6)63(7,8)77-65)36-38-56(54)73(55)59-69-57(41-15-11-9-12-16-41)68-58(70-59)42-17-13-10-14-18-42/h9-40H,1-8H3.
What are the key properties of 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-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-(4,6-diphenyl-1,3,5-triazin-2-yl)-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 1020.80 g/mol, XLogP of 14.12, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-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 164737693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).