9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-[9-(4-ethoxyphenyl)carbazol-3-yl]-6-fluorocarbazole

C54H37FN4O — CID 90085454

IUPAC9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-[9-(4-ethoxyphenyl)carbazol-3-yl]-6-fluorocarbazole
SMILESCCOc1ccc(-n2c3ccccc3c3cc(-c4ccc5c6cc(F)ccc6n(-c6cccc(-c7cc(-c8ccccc8)nc(-c8ccccc8)n7)c6)c5c4)ccc32)cc1
InChIInChI=1S/C54H37FN4O/c1-2-60-43-25-23-41(24-26-43)58-50-19-10-9-18-44(50)46-31-37(21-28-51(46)58)38-20-27-45-47-33-40(55)22-29-52(47)59(53(45)32-38)42-17-11-16-39(30-42)49-34-48(35-12-5-3-6-13-35)56-54(57-49)36-14-7-4-8-15-36/h3-34H,2H2,1H3
InChIKeySCIMSYQJWRJIGZ-UHFFFAOYSA-N
MW776.91 g/mol
LogP13.88
Rot. Bonds8

About 9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-[9-(4-ethoxyphenyl)carbazol-3-yl]-6-fluorocarbazole

9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-[9-(4-ethoxyphenyl)carbazol-3-yl]-6-fluorocarbazole (PubChem CID 90085454) has the molecular formula C54H37FN4O and a molecular weight of 776.91 g/mol. Its IUPAC name is 9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-[9-(4-ethoxyphenyl)carbazol-3-yl]-6-fluorocarbazole.

Molecular Properties

Compound Name9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-[9-(4-ethoxyphenyl)carbazol-3-yl]-6-fluorocarbazole
PubChem CID90085454
Molecular FormulaC54H37FN4O
Molecular Weight776.91 g/mol
Exact Mass776.30
IUPAC Name9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-[9-(4-ethoxyphenyl)carbazol-3-yl]-6-fluorocarbazole
SMILESCCOc1ccc(-n2c3ccccc3c3cc(-c4ccc5c6cc(F)ccc6n(-c6cccc(-c7cc(-c8ccccc8)nc(-c8ccccc8)n7)c6)c5c4)ccc32)cc1
InChIInChI=1S/C54H37FN4O/c1-2-60-43-25-23-41(24-26-43)58-50-19-10-9-18-44(50)46-31-37(21-28-51(46)58)38-20-27-45-47-33-40(55)22-29-52(47)59(53(45)32-38)42-17-11-16-39(30-42)49-34-48(35-12-5-3-6-13-35)56-54(57-49)36-14-7-4-8-15-36/h3-34H,2H2,1H3
InChIKeySCIMSYQJWRJIGZ-UHFFFAOYSA-N
XLogP13.88
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.91
LogP ≤ 513.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-[9-(4-ethoxyphenyl)carbazol-3-yl]-6-fluorocarbazole?
The IUPAC name of 9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-[9-(4-ethoxyphenyl)carbazol-3-yl]-6-fluorocarbazole (CID 90085454) is 9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-[9-(4-ethoxyphenyl)carbazol-3-yl]-6-fluorocarbazole.
What is the SMILES notation for 9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-[9-(4-ethoxyphenyl)carbazol-3-yl]-6-fluorocarbazole?
The canonical SMILES for 9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-[9-(4-ethoxyphenyl)carbazol-3-yl]-6-fluorocarbazole is CCOc1ccc(-n2c3ccccc3c3cc(-c4ccc5c6cc(F)ccc6n(-c6cccc(-c7cc(-c8ccccc8)nc(-c8ccccc8)n7)c6)c5c4)ccc32)cc1.
What is the InChIKey of 9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-[9-(4-ethoxyphenyl)carbazol-3-yl]-6-fluorocarbazole?
The InChIKey is SCIMSYQJWRJIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H37FN4O/c1-2-60-43-25-23-41(24-26-43)58-50-19-10-9-18-44(50)46-31-37(21-28-51(46)58)38-20-27-45-47-33-40(55)22-29-52(47)59(53(45)32-38)42-17-11-16-39(30-42)49-34-48(35-12-5-3-6-13-35)56-54(57-49)36-14-7-4-8-15-36/h3-34H,2H2,1H3.
What are the key properties of 9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-[9-(4-ethoxyphenyl)carbazol-3-yl]-6-fluorocarbazole?
9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-[9-(4-ethoxyphenyl)carbazol-3-yl]-6-fluorocarbazole has a molecular weight of 776.91 g/mol, XLogP of 13.88, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-[9-(4-ethoxyphenyl)carbazol-3-yl]-6-fluorocarbazole is sourced from PubChem (CID 90085454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).