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

C43H31N3O — CID 90278188

IUPAC5-[3-(4,6-diphenylpyrimidin-2-yl)oxyphenyl]-7,7-dimethylindeno[2,1-b]carbazole
SMILESCC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4cccc(Oc5nc(-c6ccccc6)cc(-c6ccccc6)n5)c4)c3cc21
InChIInChI=1S/C43H31N3O/c1-43(2)36-22-11-9-20-32(36)34-25-35-33-21-10-12-23-40(33)46(41(35)26-37(34)43)30-18-13-19-31(24-30)47-42-44-38(28-14-5-3-6-15-28)27-39(45-42)29-16-7-4-8-17-29/h3-27H,1-2H3
InChIKeyAZDWQPFFIYDXQA-UHFFFAOYSA-N
MW605.74 g/mol
LogP11.01
Rot. Bonds5

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

5-[3-(4,6-diphenylpyrimidin-2-yl)oxyphenyl]-7,7-dimethylindeno[2,1-b]carbazole (PubChem CID 90278188) has the molecular formula C43H31N3O and a molecular weight of 605.74 g/mol. Its IUPAC name is 5-[3-(4,6-diphenylpyrimidin-2-yl)oxyphenyl]-7,7-dimethylindeno[2,1-b]carbazole.

Molecular Properties

Compound Name5-[3-(4,6-diphenylpyrimidin-2-yl)oxyphenyl]-7,7-dimethylindeno[2,1-b]carbazole
PubChem CID90278188
Molecular FormulaC43H31N3O
Molecular Weight605.74 g/mol
Exact Mass605.25
IUPAC Name5-[3-(4,6-diphenylpyrimidin-2-yl)oxyphenyl]-7,7-dimethylindeno[2,1-b]carbazole
SMILESCC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4cccc(Oc5nc(-c6ccccc6)cc(-c6ccccc6)n5)c4)c3cc21
InChIInChI=1S/C43H31N3O/c1-43(2)36-22-11-9-20-32(36)34-25-35-33-21-10-12-23-40(33)46(41(35)26-37(34)43)30-18-13-19-31(24-30)47-42-44-38(28-14-5-3-6-15-28)27-39(45-42)29-16-7-4-8-17-29/h3-27H,1-2H3
InChIKeyAZDWQPFFIYDXQA-UHFFFAOYSA-N
XLogP11.01
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.74
LogP ≤ 511.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(4,6-diphenylpyrimidin-2-yl)oxyphenyl]-7,7-dimethylindeno[2,1-b]carbazole?
The IUPAC name of 5-[3-(4,6-diphenylpyrimidin-2-yl)oxyphenyl]-7,7-dimethylindeno[2,1-b]carbazole (CID 90278188) is 5-[3-(4,6-diphenylpyrimidin-2-yl)oxyphenyl]-7,7-dimethylindeno[2,1-b]carbazole.
What is the SMILES notation for 5-[3-(4,6-diphenylpyrimidin-2-yl)oxyphenyl]-7,7-dimethylindeno[2,1-b]carbazole?
The canonical SMILES for 5-[3-(4,6-diphenylpyrimidin-2-yl)oxyphenyl]-7,7-dimethylindeno[2,1-b]carbazole is CC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4cccc(Oc5nc(-c6ccccc6)cc(-c6ccccc6)n5)c4)c3cc21.
What is the InChIKey of 5-[3-(4,6-diphenylpyrimidin-2-yl)oxyphenyl]-7,7-dimethylindeno[2,1-b]carbazole?
The InChIKey is AZDWQPFFIYDXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H31N3O/c1-43(2)36-22-11-9-20-32(36)34-25-35-33-21-10-12-23-40(33)46(41(35)26-37(34)43)30-18-13-19-31(24-30)47-42-44-38(28-14-5-3-6-15-28)27-39(45-42)29-16-7-4-8-17-29/h3-27H,1-2H3.
What are the key properties of 5-[3-(4,6-diphenylpyrimidin-2-yl)oxyphenyl]-7,7-dimethylindeno[2,1-b]carbazole?
5-[3-(4,6-diphenylpyrimidin-2-yl)oxyphenyl]-7,7-dimethylindeno[2,1-b]carbazole has a molecular weight of 605.74 g/mol, XLogP of 11.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4,6-diphenylpyrimidin-2-yl)oxyphenyl]-7,7-dimethylindeno[2,1-b]carbazole is sourced from PubChem (CID 90278188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).