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

C39H33BN4O2 — CID 58340544

IUPAC9-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole
SMILESCC1(C)OB(c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)OC1(C)C
InChIInChI=1S/C39H33BN4O2/c1-38(2)39(3,4)46-40(45-38)30-22-19-26(20-23-30)29-21-24-34-32(25-29)31-17-11-12-18-33(31)44(34)37-42-35(27-13-7-5-8-14-27)41-36(43-37)28-15-9-6-10-16-28/h5-25H,1-4H3
InChIKeyPOYYDLVIIKPZOO-UHFFFAOYSA-N
MW600.53 g/mol
LogP8.27
Rot. Bonds5

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

9-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole (PubChem CID 58340544) has the molecular formula C39H33BN4O2 and a molecular weight of 600.53 g/mol. Its IUPAC name is 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole.

Molecular Properties

Compound Name9-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole
PubChem CID58340544
Molecular FormulaC39H33BN4O2
Molecular Weight600.53 g/mol
Exact Mass600.27
IUPAC Name9-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole
SMILESCC1(C)OB(c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)OC1(C)C
InChIInChI=1S/C39H33BN4O2/c1-38(2)39(3,4)46-40(45-38)30-22-19-26(20-23-30)29-21-24-34-32(25-29)31-17-11-12-18-33(31)44(34)37-42-35(27-13-7-5-8-14-27)41-36(43-37)28-15-9-6-10-16-28/h5-25H,1-4H3
InChIKeyPOYYDLVIIKPZOO-UHFFFAOYSA-N
XLogP8.27
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.53
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole?
The IUPAC name of 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole (CID 58340544) is 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole.
What is the SMILES notation for 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole?
The canonical SMILES for 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole is CC1(C)OB(c2ccc(-c3ccc4c(c3)c3ccccc3n4-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-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole?
The InChIKey is POYYDLVIIKPZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33BN4O2/c1-38(2)39(3,4)46-40(45-38)30-22-19-26(20-23-30)29-21-24-34-32(25-29)31-17-11-12-18-33(31)44(34)37-42-35(27-13-7-5-8-14-27)41-36(43-37)28-15-9-6-10-16-28/h5-25H,1-4H3.
What are the key properties of 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole?
9-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole has a molecular weight of 600.53 g/mol, XLogP of 8.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole is sourced from PubChem (CID 58340544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).