5-(4,6-diphenyl-1,3,5-triazin-2-yl)-7,7-dimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indeno[2,1-b]carbazole

C42H37BN4O2 — CID 66797982

IUPAC5-(4,6-diphenyl-1,3,5-triazin-2-yl)-7,7-dimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indeno[2,1-b]carbazole
SMILESCC1(C)c2ccccc2-c2cc3c4cc(B5OC(C)(C)C(C)(C)O5)ccc4n(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3cc21
InChIInChI=1S/C42H37BN4O2/c1-40(2)33-20-14-13-19-29(33)30-24-32-31-23-28(43-48-41(3,4)42(5,6)49-43)21-22-35(31)47(36(32)25-34(30)40)39-45-37(26-15-9-7-10-16-26)44-38(46-39)27-17-11-8-12-18-27/h7-25H,1-6H3
InChIKeyZDRWBGFIKPDTTJ-UHFFFAOYSA-N
MW640.60 g/mol
LogP8.91
Rot. Bonds4

About 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-7,7-dimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indeno[2,1-b]carbazole

5-(4,6-diphenyl-1,3,5-triazin-2-yl)-7,7-dimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indeno[2,1-b]carbazole (PubChem CID 66797982) has the molecular formula C42H37BN4O2 and a molecular weight of 640.60 g/mol. Its IUPAC name is 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-7,7-dimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indeno[2,1-b]carbazole.

Molecular Properties

Compound Name5-(4,6-diphenyl-1,3,5-triazin-2-yl)-7,7-dimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indeno[2,1-b]carbazole
PubChem CID66797982
Molecular FormulaC42H37BN4O2
Molecular Weight640.60 g/mol
Exact Mass640.30
IUPAC Name5-(4,6-diphenyl-1,3,5-triazin-2-yl)-7,7-dimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indeno[2,1-b]carbazole
SMILESCC1(C)c2ccccc2-c2cc3c4cc(B5OC(C)(C)C(C)(C)O5)ccc4n(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3cc21
InChIInChI=1S/C42H37BN4O2/c1-40(2)33-20-14-13-19-29(33)30-24-32-31-23-28(43-48-41(3,4)42(5,6)49-43)21-22-35(31)47(36(32)25-34(30)40)39-45-37(26-15-9-7-10-16-26)44-38(46-39)27-17-11-8-12-18-27/h7-25H,1-6H3
InChIKeyZDRWBGFIKPDTTJ-UHFFFAOYSA-N
XLogP8.91
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.60
LogP ≤ 58.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-7,7-dimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indeno[2,1-b]carbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-7,7-dimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indeno[2,1-b]carbazole?
The IUPAC name of 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-7,7-dimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indeno[2,1-b]carbazole (CID 66797982) is 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-7,7-dimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indeno[2,1-b]carbazole.
What is the SMILES notation for 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-7,7-dimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indeno[2,1-b]carbazole?
The canonical SMILES for 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-7,7-dimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indeno[2,1-b]carbazole is CC1(C)c2ccccc2-c2cc3c4cc(B5OC(C)(C)C(C)(C)O5)ccc4n(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3cc21.
What is the InChIKey of 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-7,7-dimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indeno[2,1-b]carbazole?
The InChIKey is ZDRWBGFIKPDTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H37BN4O2/c1-40(2)33-20-14-13-19-29(33)30-24-32-31-23-28(43-48-41(3,4)42(5,6)49-43)21-22-35(31)47(36(32)25-34(30)40)39-45-37(26-15-9-7-10-16-26)44-38(46-39)27-17-11-8-12-18-27/h7-25H,1-6H3.
What are the key properties of 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-7,7-dimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indeno[2,1-b]carbazole?
5-(4,6-diphenyl-1,3,5-triazin-2-yl)-7,7-dimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indeno[2,1-b]carbazole has a molecular weight of 640.60 g/mol, XLogP of 8.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-7,7-dimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indeno[2,1-b]carbazole is sourced from PubChem (CID 66797982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).