5-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-2-bromo-7,7-dimethylindeno[2,1-b]carbazole

C60H41BrN4 — CID 90226947

IUPAC5-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-2-bromo-7,7-dimethylindeno[2,1-b]carbazole
SMILESCC1(C)c2ccccc2-c2cc3c4cc(Br)ccc4n(-c4nc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)nc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)n4)c3cc21
InChIInChI=1S/C60H41BrN4/c1-60(2)53-26-16-15-25-49(53)50-36-52-51-35-48(61)27-28-55(51)65(56(52)37-54(50)60)59-63-57(46-31-42(38-17-7-3-8-18-38)29-43(32-46)39-19-9-4-10-20-39)62-58(64-59)47-33-44(40-21-11-5-12-22-40)30-45(34-47)41-23-13-6-14-24-41/h3-37H,1-2H3
InChIKeyVVGCVPGLPUWWIW-UHFFFAOYSA-N
MW897.92 g/mol
LogP16.04
Rot. Bonds7

About 5-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-2-bromo-7,7-dimethylindeno[2,1-b]carbazole

5-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-2-bromo-7,7-dimethylindeno[2,1-b]carbazole (PubChem CID 90226947) has the molecular formula C60H41BrN4 and a molecular weight of 897.92 g/mol. Its IUPAC name is 5-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-2-bromo-7,7-dimethylindeno[2,1-b]carbazole.

Molecular Properties

Compound Name5-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-2-bromo-7,7-dimethylindeno[2,1-b]carbazole
PubChem CID90226947
Molecular FormulaC60H41BrN4
Molecular Weight897.92 g/mol
Exact Mass896.25
IUPAC Name5-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-2-bromo-7,7-dimethylindeno[2,1-b]carbazole
SMILESCC1(C)c2ccccc2-c2cc3c4cc(Br)ccc4n(-c4nc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)nc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)n4)c3cc21
InChIInChI=1S/C60H41BrN4/c1-60(2)53-26-16-15-25-49(53)50-36-52-51-35-48(61)27-28-55(51)65(56(52)37-54(50)60)59-63-57(46-31-42(38-17-7-3-8-18-38)29-43(32-46)39-19-9-4-10-20-39)62-58(64-59)47-33-44(40-21-11-5-12-22-40)30-45(34-47)41-23-13-6-14-24-41/h3-37H,1-2H3
InChIKeyVVGCVPGLPUWWIW-UHFFFAOYSA-N
XLogP16.04
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.92
LogP ≤ 516.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-2-bromo-7,7-dimethylindeno[2,1-b]carbazole?
The IUPAC name of 5-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-2-bromo-7,7-dimethylindeno[2,1-b]carbazole (CID 90226947) is 5-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-2-bromo-7,7-dimethylindeno[2,1-b]carbazole.
What is the SMILES notation for 5-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-2-bromo-7,7-dimethylindeno[2,1-b]carbazole?
The canonical SMILES for 5-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-2-bromo-7,7-dimethylindeno[2,1-b]carbazole is CC1(C)c2ccccc2-c2cc3c4cc(Br)ccc4n(-c4nc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)nc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)n4)c3cc21.
What is the InChIKey of 5-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-2-bromo-7,7-dimethylindeno[2,1-b]carbazole?
The InChIKey is VVGCVPGLPUWWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H41BrN4/c1-60(2)53-26-16-15-25-49(53)50-36-52-51-35-48(61)27-28-55(51)65(56(52)37-54(50)60)59-63-57(46-31-42(38-17-7-3-8-18-38)29-43(32-46)39-19-9-4-10-20-39)62-58(64-59)47-33-44(40-21-11-5-12-22-40)30-45(34-47)41-23-13-6-14-24-41/h3-37H,1-2H3.
What are the key properties of 5-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-2-bromo-7,7-dimethylindeno[2,1-b]carbazole?
5-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-2-bromo-7,7-dimethylindeno[2,1-b]carbazole has a molecular weight of 897.92 g/mol, XLogP of 16.04, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-2-bromo-7,7-dimethylindeno[2,1-b]carbazole is sourced from PubChem (CID 90226947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).