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

C33H29BN4O2 — CID 131748811

IUPAC9-[4-phenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]carbazole
SMILESCC1(C)OB(c2cccc(-c3nc(-c4ccccc4)nc(-n4c5ccccc5c5ccccc54)n3)c2)OC1(C)C
InChIInChI=1S/C33H29BN4O2/c1-32(2)33(3,4)40-34(39-32)24-16-12-15-23(21-24)30-35-29(22-13-6-5-7-14-22)36-31(37-30)38-27-19-10-8-17-25(27)26-18-9-11-20-28(26)38/h5-21H,1-4H3
InChIKeyCJETVXBWYDUNDJ-UHFFFAOYSA-N
MW524.43 g/mol
LogP6.60
Rot. Bonds4

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

9-[4-phenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]carbazole (PubChem CID 131748811) has the molecular formula C33H29BN4O2 and a molecular weight of 524.43 g/mol. Its IUPAC name is 9-[4-phenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]carbazole.

Molecular Properties

Compound Name9-[4-phenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]carbazole
PubChem CID131748811
Molecular FormulaC33H29BN4O2
Molecular Weight524.43 g/mol
Exact Mass524.24
IUPAC Name9-[4-phenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]carbazole
SMILESCC1(C)OB(c2cccc(-c3nc(-c4ccccc4)nc(-n4c5ccccc5c5ccccc54)n3)c2)OC1(C)C
InChIInChI=1S/C33H29BN4O2/c1-32(2)33(3,4)40-34(39-32)24-16-12-15-23(21-24)30-35-29(22-13-6-5-7-14-22)36-31(37-30)38-27-19-10-8-17-25(27)26-18-9-11-20-28(26)38/h5-21H,1-4H3
InChIKeyCJETVXBWYDUNDJ-UHFFFAOYSA-N
XLogP6.60
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.43
LogP ≤ 56.60
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-phenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]carbazole?
The IUPAC name of 9-[4-phenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]carbazole (CID 131748811) is 9-[4-phenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]carbazole.
What is the SMILES notation for 9-[4-phenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]carbazole?
The canonical SMILES for 9-[4-phenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]carbazole is CC1(C)OB(c2cccc(-c3nc(-c4ccccc4)nc(-n4c5ccccc5c5ccccc54)n3)c2)OC1(C)C.
What is the InChIKey of 9-[4-phenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]carbazole?
The InChIKey is CJETVXBWYDUNDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29BN4O2/c1-32(2)33(3,4)40-34(39-32)24-16-12-15-23(21-24)30-35-29(22-13-6-5-7-14-22)36-31(37-30)38-27-19-10-8-17-25(27)26-18-9-11-20-28(26)38/h5-21H,1-4H3.
What are the key properties of 9-[4-phenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]carbazole?
9-[4-phenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]carbazole has a molecular weight of 524.43 g/mol, XLogP of 6.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-phenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]carbazole is sourced from PubChem (CID 131748811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).