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

C48H33BrN4 — CID 90226982

IUPAC5-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-2-bromo-7,7-dimethylindeno[2,1-b]carbazole
SMILESCC1(C)c2ccccc2-c2cc3c4cc(Br)ccc4n(-c4nc(-c5cccc(-c6ccccc6)c5)nc(-c5cccc(-c6ccccc6)c5)n4)c3cc21
InChIInChI=1S/C48H33BrN4/c1-48(2)41-22-10-9-21-37(41)38-28-40-39-27-36(49)23-24-43(39)53(44(40)29-42(38)48)47-51-45(34-19-11-17-32(25-34)30-13-5-3-6-14-30)50-46(52-47)35-20-12-18-33(26-35)31-15-7-4-8-16-31/h3-29H,1-2H3
InChIKeyBWFQJFVASJHSQF-UHFFFAOYSA-N
MW745.72 g/mol
LogP12.71
Rot. Bonds5

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

5-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-2-bromo-7,7-dimethylindeno[2,1-b]carbazole (PubChem CID 90226982) has the molecular formula C48H33BrN4 and a molecular weight of 745.72 g/mol. Its IUPAC name is 5-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-2-bromo-7,7-dimethylindeno[2,1-b]carbazole.

Molecular Properties

Compound Name5-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-2-bromo-7,7-dimethylindeno[2,1-b]carbazole
PubChem CID90226982
Molecular FormulaC48H33BrN4
Molecular Weight745.72 g/mol
Exact Mass744.19
IUPAC Name5-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-2-bromo-7,7-dimethylindeno[2,1-b]carbazole
SMILESCC1(C)c2ccccc2-c2cc3c4cc(Br)ccc4n(-c4nc(-c5cccc(-c6ccccc6)c5)nc(-c5cccc(-c6ccccc6)c5)n4)c3cc21
InChIInChI=1S/C48H33BrN4/c1-48(2)41-22-10-9-21-37(41)38-28-40-39-27-36(49)23-24-43(39)53(44(40)29-42(38)48)47-51-45(34-19-11-17-32(25-34)30-13-5-3-6-14-30)50-46(52-47)35-20-12-18-33(26-35)31-15-7-4-8-16-31/h3-29H,1-2H3
InChIKeyBWFQJFVASJHSQF-UHFFFAOYSA-N
XLogP12.71
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.72
LogP ≤ 512.71
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-phenylphenyl)-1,3,5-triazin-2-yl]-2-bromo-7,7-dimethylindeno[2,1-b]carbazole?
The IUPAC name of 5-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-2-bromo-7,7-dimethylindeno[2,1-b]carbazole (CID 90226982) is 5-[4,6-bis(3-phenylphenyl)-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-phenylphenyl)-1,3,5-triazin-2-yl]-2-bromo-7,7-dimethylindeno[2,1-b]carbazole?
The canonical SMILES for 5-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-2-bromo-7,7-dimethylindeno[2,1-b]carbazole is CC1(C)c2ccccc2-c2cc3c4cc(Br)ccc4n(-c4nc(-c5cccc(-c6ccccc6)c5)nc(-c5cccc(-c6ccccc6)c5)n4)c3cc21.
What is the InChIKey of 5-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-2-bromo-7,7-dimethylindeno[2,1-b]carbazole?
The InChIKey is BWFQJFVASJHSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H33BrN4/c1-48(2)41-22-10-9-21-37(41)38-28-40-39-27-36(49)23-24-43(39)53(44(40)29-42(38)48)47-51-45(34-19-11-17-32(25-34)30-13-5-3-6-14-30)50-46(52-47)35-20-12-18-33(26-35)31-15-7-4-8-16-31/h3-29H,1-2H3.
What are the key properties of 5-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-2-bromo-7,7-dimethylindeno[2,1-b]carbazole?
5-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-2-bromo-7,7-dimethylindeno[2,1-b]carbazole has a molecular weight of 745.72 g/mol, XLogP of 12.71, 5 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-phenylphenyl)-1,3,5-triazin-2-yl]-2-bromo-7,7-dimethylindeno[2,1-b]carbazole is sourced from PubChem (CID 90226982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).