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

C36H25BrN4 — CID 66797951

IUPAC2-bromo-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-7,7-dimethylindeno[2,1-b]carbazole
SMILESCC1(C)c2ccccc2-c2cc3c4cc(Br)ccc4n(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3cc21
InChIInChI=1S/C36H25BrN4/c1-36(2)29-16-10-9-15-25(29)26-20-28-27-19-24(37)17-18-31(27)41(32(28)21-30(26)36)35-39-33(22-11-5-3-6-12-22)38-34(40-35)23-13-7-4-8-14-23/h3-21H,1-2H3
InChIKeyPARQPRHOASBGHV-UHFFFAOYSA-N
MW593.53 g/mol
LogP9.37
Rot. Bonds3

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

2-bromo-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-7,7-dimethylindeno[2,1-b]carbazole (PubChem CID 66797951) has the molecular formula C36H25BrN4 and a molecular weight of 593.53 g/mol. Its IUPAC name is 2-bromo-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-7,7-dimethylindeno[2,1-b]carbazole.

Molecular Properties

Compound Name2-bromo-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-7,7-dimethylindeno[2,1-b]carbazole
PubChem CID66797951
Molecular FormulaC36H25BrN4
Molecular Weight593.53 g/mol
Exact Mass592.13
IUPAC Name2-bromo-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-7,7-dimethylindeno[2,1-b]carbazole
SMILESCC1(C)c2ccccc2-c2cc3c4cc(Br)ccc4n(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3cc21
InChIInChI=1S/C36H25BrN4/c1-36(2)29-16-10-9-15-25(29)26-20-28-27-19-24(37)17-18-31(27)41(32(28)21-30(26)36)35-39-33(22-11-5-3-6-12-22)38-34(40-35)23-13-7-4-8-14-23/h3-21H,1-2H3
InChIKeyPARQPRHOASBGHV-UHFFFAOYSA-N
XLogP9.37
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.53
LogP ≤ 59.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-7,7-dimethylindeno[2,1-b]carbazole?
The IUPAC name of 2-bromo-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-7,7-dimethylindeno[2,1-b]carbazole (CID 66797951) is 2-bromo-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-7,7-dimethylindeno[2,1-b]carbazole.
What is the SMILES notation for 2-bromo-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-7,7-dimethylindeno[2,1-b]carbazole?
The canonical SMILES for 2-bromo-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-7,7-dimethylindeno[2,1-b]carbazole is CC1(C)c2ccccc2-c2cc3c4cc(Br)ccc4n(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3cc21.
What is the InChIKey of 2-bromo-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-7,7-dimethylindeno[2,1-b]carbazole?
The InChIKey is PARQPRHOASBGHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H25BrN4/c1-36(2)29-16-10-9-15-25(29)26-20-28-27-19-24(37)17-18-31(27)41(32(28)21-30(26)36)35-39-33(22-11-5-3-6-12-22)38-34(40-35)23-13-7-4-8-14-23/h3-21H,1-2H3.
What are the key properties of 2-bromo-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-7,7-dimethylindeno[2,1-b]carbazole?
2-bromo-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-7,7-dimethylindeno[2,1-b]carbazole has a molecular weight of 593.53 g/mol, XLogP of 9.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-7,7-dimethylindeno[2,1-b]carbazole is sourced from PubChem (CID 66797951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).