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

C42H29BrN4 — CID 90226940

IUPAC2-bromo-5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole
SMILESCC1(C)c2ccccc2-c2cc3c4cc(Br)ccc4n(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c3cc21
InChIInChI=1S/C42H29BrN4/c1-42(2)35-19-10-9-18-31(35)32-24-34-33-23-29(43)20-21-37(33)47(38(34)25-36(32)42)30-17-11-16-28(22-30)41-45-39(26-12-5-3-6-13-26)44-40(46-41)27-14-7-4-8-15-27/h3-25H,1-2H3
InChIKeyXNQAEESHNBISGQ-UHFFFAOYSA-N
MW669.63 g/mol
LogP11.04
Rot. Bonds4

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

2-bromo-5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole (PubChem CID 90226940) has the molecular formula C42H29BrN4 and a molecular weight of 669.63 g/mol. Its IUPAC name is 2-bromo-5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole.

Molecular Properties

Compound Name2-bromo-5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole
PubChem CID90226940
Molecular FormulaC42H29BrN4
Molecular Weight669.63 g/mol
Exact Mass668.16
IUPAC Name2-bromo-5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole
SMILESCC1(C)c2ccccc2-c2cc3c4cc(Br)ccc4n(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c3cc21
InChIInChI=1S/C42H29BrN4/c1-42(2)35-19-10-9-18-31(35)32-24-34-33-23-29(43)20-21-37(33)47(38(34)25-36(32)42)30-17-11-16-28(22-30)41-45-39(26-12-5-3-6-13-26)44-40(46-41)27-14-7-4-8-15-27/h3-25H,1-2H3
InChIKeyXNQAEESHNBISGQ-UHFFFAOYSA-N
XLogP11.04
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.63
LogP ≤ 511.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole?
The IUPAC name of 2-bromo-5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole (CID 90226940) is 2-bromo-5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole.
What is the SMILES notation for 2-bromo-5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole?
The canonical SMILES for 2-bromo-5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole is CC1(C)c2ccccc2-c2cc3c4cc(Br)ccc4n(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c3cc21.
What is the InChIKey of 2-bromo-5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole?
The InChIKey is XNQAEESHNBISGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H29BrN4/c1-42(2)35-19-10-9-18-31(35)32-24-34-33-23-29(43)20-21-37(33)47(38(34)25-36(32)42)30-17-11-16-28(22-30)41-45-39(26-12-5-3-6-13-26)44-40(46-41)27-14-7-4-8-15-27/h3-25H,1-2H3.
What are the key properties of 2-bromo-5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole?
2-bromo-5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole has a molecular weight of 669.63 g/mol, XLogP of 11.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole is sourced from PubChem (CID 90226940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).