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

C39H33BN4O2 — CID 145257430

IUPAC3-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
SMILESCC1(C)OB(c2ccc3c(c2)c2cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc2n3-c2ccccc2)OC1(C)C
InChIInChI=1S/C39H33BN4O2/c1-38(2)39(3,4)46-40(45-38)29-21-23-34-32(25-29)31-24-28(20-22-33(31)44(34)30-18-12-7-13-19-30)37-42-35(26-14-8-5-9-15-26)41-36(43-37)27-16-10-6-11-17-27/h5-25H,1-4H3
InChIKeyRAADSRBECBCNNP-UHFFFAOYSA-N
MW600.53 g/mol
LogP8.27
Rot. Bonds5

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

3-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole (PubChem CID 145257430) has the molecular formula C39H33BN4O2 and a molecular weight of 600.53 g/mol. Its IUPAC name is 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole.

Molecular Properties

Compound Name3-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
PubChem CID145257430
Molecular FormulaC39H33BN4O2
Molecular Weight600.53 g/mol
Exact Mass600.27
IUPAC Name3-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
SMILESCC1(C)OB(c2ccc3c(c2)c2cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc2n3-c2ccccc2)OC1(C)C
InChIInChI=1S/C39H33BN4O2/c1-38(2)39(3,4)46-40(45-38)29-21-23-34-32(25-29)31-24-28(20-22-33(31)44(34)30-18-12-7-13-19-30)37-42-35(26-14-8-5-9-15-26)41-36(43-37)27-16-10-6-11-17-27/h5-25H,1-4H3
InChIKeyRAADSRBECBCNNP-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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Related Compounds

3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole;2,4,6-tris[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
CID 159727962
1-bromo-3-(3-bromophenyl)benzene;3,6-dibromo-9-phenylcarbazole;9-phenyl-3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;2-phenyl-4,6-bis[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
CID 159669749
2,4-diphenyl-6-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-3-yl]-1,3,5-triazine
CID 166009424
2-phenyl-4-(4-phenylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
CID 139034816
5-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[3,2-b]indole
CID 67094792
3-bromo-6-phenyl-9-(3-phenylphenyl)carbazole;3-phenyl-6-(9-phenylcarbazol-3-yl)-9-(3-phenylphenyl)carbazole;9-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 158301935
10-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)acridin-9-one
CID 89182990
3-[9-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-6-phenylcarbazol-3-yl]-6,9-diphenylcarbazole
CID 88866650
2-chloro-4,6-diphenyl-1,3,5-triazine;9-[2-chloro-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole;9-[2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole;iodomethane
CID 160784748
9-[3-[4-phenyl-6-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]-1,3,5-triazin-2-yl]phenyl]carbazole
CID 147372231
3-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-9-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 140780729
9-(3,5-diphenylphenyl)-1,3-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 155600000

Frequently Asked Questions

What is the IUPAC name of 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?
The IUPAC name of 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole (CID 145257430) is 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole.
What is the SMILES notation for 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?
The canonical SMILES for 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole is CC1(C)OB(c2ccc3c(c2)c2cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc2n3-c2ccccc2)OC1(C)C.
What is the InChIKey of 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?
The InChIKey is RAADSRBECBCNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33BN4O2/c1-38(2)39(3,4)46-40(45-38)29-21-23-34-32(25-29)31-24-28(20-22-33(31)44(34)30-18-12-7-13-19-30)37-42-35(26-14-8-5-9-15-26)41-36(43-37)27-16-10-6-11-17-27/h5-25H,1-4H3.
What are the key properties of 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?
3-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)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 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole is sourced from PubChem (CID 145257430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).