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

C43H30BrN3 — CID 67950507

IUPAC2-bromo-5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole
SMILESCC1(C)c2ccccc2-c2cc3c4cc(Br)ccc4n(-c4cccc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)c4)c3cc21
InChIInChI=1S/C43H30BrN3/c1-43(2)36-19-10-9-18-32(36)33-24-35-34-23-30(44)20-21-40(34)47(41(35)25-37(33)43)31-17-11-16-29(22-31)42-45-38(27-12-5-3-6-13-27)26-39(46-42)28-14-7-4-8-15-28/h3-26H,1-2H3
InChIKeyLDLKLMQEVJANTQ-UHFFFAOYSA-N
MW668.64 g/mol
LogP11.64
Rot. Bonds4

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

2-bromo-5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole (PubChem CID 67950507) has the molecular formula C43H30BrN3 and a molecular weight of 668.64 g/mol. Its IUPAC name is 2-bromo-5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole.

Molecular Properties

Compound Name2-bromo-5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole
PubChem CID67950507
Molecular FormulaC43H30BrN3
Molecular Weight668.64 g/mol
Exact Mass667.16
IUPAC Name2-bromo-5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole
SMILESCC1(C)c2ccccc2-c2cc3c4cc(Br)ccc4n(-c4cccc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)c4)c3cc21
InChIInChI=1S/C43H30BrN3/c1-43(2)36-19-10-9-18-32(36)33-24-35-34-23-30(44)20-21-40(34)47(41(35)25-37(33)43)31-17-11-16-29(22-31)42-45-38(27-12-5-3-6-13-27)26-39(46-42)28-14-7-4-8-15-28/h3-26H,1-2H3
InChIKeyLDLKLMQEVJANTQ-UHFFFAOYSA-N
XLogP11.64
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.64
LogP ≤ 511.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole?
The IUPAC name of 2-bromo-5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole (CID 67950507) is 2-bromo-5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole.
What is the SMILES notation for 2-bromo-5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole?
The canonical SMILES for 2-bromo-5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole is CC1(C)c2ccccc2-c2cc3c4cc(Br)ccc4n(-c4cccc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)c4)c3cc21.
What is the InChIKey of 2-bromo-5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole?
The InChIKey is LDLKLMQEVJANTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H30BrN3/c1-43(2)36-19-10-9-18-32(36)33-24-35-34-23-30(44)20-21-40(34)47(41(35)25-37(33)43)31-17-11-16-29(22-31)42-45-38(27-12-5-3-6-13-27)26-39(46-42)28-14-7-4-8-15-28/h3-26H,1-2H3.
What are the key properties of 2-bromo-5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole?
2-bromo-5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole has a molecular weight of 668.64 g/mol, XLogP of 11.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole is sourced from PubChem (CID 67950507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).