9-[4,6-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]-3,6-ditert-butylcarbazole

C47H56B2N4O4 — CID 58518455

IUPAC9-[4,6-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]-3,6-ditert-butylcarbazole
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1nc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)nc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)n1
InChIInChI=1S/C47H56B2N4O4/c1-42(2,3)31-19-25-37-35(27-31)36-28-32(43(4,5)6)20-26-38(36)53(37)41-51-39(29-15-21-33(22-16-29)48-54-44(7,8)45(9,10)55-48)50-40(52-41)30-17-23-34(24-18-30)49-56-46(11,12)47(13,14)57-49/h15-28H,1-14H3
InChIKeyXBQBJBWZYYNLBU-UHFFFAOYSA-N
MW762.61 g/mol
LogP9.50
Rot. Bonds5

About 9-[4,6-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]-3,6-ditert-butylcarbazole

9-[4,6-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]-3,6-ditert-butylcarbazole (PubChem CID 58518455) has the molecular formula C47H56B2N4O4 and a molecular weight of 762.61 g/mol. Its IUPAC name is 9-[4,6-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]-3,6-ditert-butylcarbazole.

Molecular Properties

Compound Name9-[4,6-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]-3,6-ditert-butylcarbazole
PubChem CID58518455
Molecular FormulaC47H56B2N4O4
Molecular Weight762.61 g/mol
Exact Mass762.45
IUPAC Name9-[4,6-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]-3,6-ditert-butylcarbazole
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1nc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)nc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)n1
InChIInChI=1S/C47H56B2N4O4/c1-42(2,3)31-19-25-37-35(27-31)36-28-32(43(4,5)6)20-26-38(36)53(37)41-51-39(29-15-21-33(22-16-29)48-54-44(7,8)45(9,10)55-48)50-40(52-41)30-17-23-34(24-18-30)49-56-46(11,12)47(13,14)57-49/h15-28H,1-14H3
InChIKeyXBQBJBWZYYNLBU-UHFFFAOYSA-N
XLogP9.50
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.61
LogP ≤ 59.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 9-[4,6-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]-3,6-ditert-butylcarbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[4,6-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]-3,6-ditert-butylcarbazole?
The IUPAC name of 9-[4,6-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]-3,6-ditert-butylcarbazole (CID 58518455) is 9-[4,6-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]-3,6-ditert-butylcarbazole.
What is the SMILES notation for 9-[4,6-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]-3,6-ditert-butylcarbazole?
The canonical SMILES for 9-[4,6-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]-3,6-ditert-butylcarbazole is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1nc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)nc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)n1.
What is the InChIKey of 9-[4,6-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]-3,6-ditert-butylcarbazole?
The InChIKey is XBQBJBWZYYNLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H56B2N4O4/c1-42(2,3)31-19-25-37-35(27-31)36-28-32(43(4,5)6)20-26-38(36)53(37)41-51-39(29-15-21-33(22-16-29)48-54-44(7,8)45(9,10)55-48)50-40(52-41)30-17-23-34(24-18-30)49-56-46(11,12)47(13,14)57-49/h15-28H,1-14H3.
What are the key properties of 9-[4,6-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]-3,6-ditert-butylcarbazole?
9-[4,6-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]-3,6-ditert-butylcarbazole has a molecular weight of 762.61 g/mol, XLogP of 9.50, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4,6-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]-3,6-ditert-butylcarbazole is sourced from PubChem (CID 58518455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).