9-[3-[6-(4-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]-5-[3-(2-fluoroethyl)carbazol-9-yl]phenyl]-3-(2-fluoroethyl)carbazole

C62H43F2N5 — CID 58526864

IUPAC9-[3-[6-(4-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]-5-[3-(2-fluoroethyl)carbazol-9-yl]phenyl]-3-(2-fluoroethyl)carbazole
SMILESFCCc1ccc2c(c1)c1ccccc1n2-c1cc(-c2cc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)nc(-c3ccccc3)n2)cc(-n2c3ccccc3c3cc(CCF)ccc32)c1
InChIInChI=1S/C62H43F2N5/c63-32-30-40-22-28-60-52(34-40)50-16-6-10-20-58(50)68(60)46-36-44(37-47(38-46)69-59-21-11-7-17-51(59)53-35-41(31-33-64)23-29-61(53)69)55-39-54(65-62(66-55)43-12-2-1-3-13-43)42-24-26-45(27-25-42)67-56-18-8-4-14-48(56)49-15-5-9-19-57(49)67/h1-29,34-39H,30-33H2
InChIKeyOABDSUVVCSQCSK-UHFFFAOYSA-N
MW896.06 g/mol
LogP15.79
Rot. Bonds10

About 9-[3-[6-(4-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]-5-[3-(2-fluoroethyl)carbazol-9-yl]phenyl]-3-(2-fluoroethyl)carbazole

9-[3-[6-(4-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]-5-[3-(2-fluoroethyl)carbazol-9-yl]phenyl]-3-(2-fluoroethyl)carbazole (PubChem CID 58526864) has the molecular formula C62H43F2N5 and a molecular weight of 896.06 g/mol. Its IUPAC name is 9-[3-[6-(4-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]-5-[3-(2-fluoroethyl)carbazol-9-yl]phenyl]-3-(2-fluoroethyl)carbazole.

Molecular Properties

Compound Name9-[3-[6-(4-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]-5-[3-(2-fluoroethyl)carbazol-9-yl]phenyl]-3-(2-fluoroethyl)carbazole
PubChem CID58526864
Molecular FormulaC62H43F2N5
Molecular Weight896.06 g/mol
Exact Mass895.35
IUPAC Name9-[3-[6-(4-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]-5-[3-(2-fluoroethyl)carbazol-9-yl]phenyl]-3-(2-fluoroethyl)carbazole
SMILESFCCc1ccc2c(c1)c1ccccc1n2-c1cc(-c2cc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)nc(-c3ccccc3)n2)cc(-n2c3ccccc3c3cc(CCF)ccc32)c1
InChIInChI=1S/C62H43F2N5/c63-32-30-40-22-28-60-52(34-40)50-16-6-10-20-58(50)68(60)46-36-44(37-47(38-46)69-59-21-11-7-17-51(59)53-35-41(31-33-64)23-29-61(53)69)55-39-54(65-62(66-55)43-12-2-1-3-13-43)42-24-26-45(27-25-42)67-56-18-8-4-14-48(56)49-15-5-9-19-57(49)67/h1-29,34-39H,30-33H2
InChIKeyOABDSUVVCSQCSK-UHFFFAOYSA-N
XLogP15.79
TPSA40.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500896.06
LogP ≤ 515.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-[3-[6-(4-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]-5-[3-(2-fluoroethyl)carbazol-9-yl]phenyl]-3-(2-fluoroethyl)carbazole?
The IUPAC name of 9-[3-[6-(4-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]-5-[3-(2-fluoroethyl)carbazol-9-yl]phenyl]-3-(2-fluoroethyl)carbazole (CID 58526864) is 9-[3-[6-(4-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]-5-[3-(2-fluoroethyl)carbazol-9-yl]phenyl]-3-(2-fluoroethyl)carbazole.
What is the SMILES notation for 9-[3-[6-(4-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]-5-[3-(2-fluoroethyl)carbazol-9-yl]phenyl]-3-(2-fluoroethyl)carbazole?
The canonical SMILES for 9-[3-[6-(4-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]-5-[3-(2-fluoroethyl)carbazol-9-yl]phenyl]-3-(2-fluoroethyl)carbazole is FCCc1ccc2c(c1)c1ccccc1n2-c1cc(-c2cc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)nc(-c3ccccc3)n2)cc(-n2c3ccccc3c3cc(CCF)ccc32)c1.
What is the InChIKey of 9-[3-[6-(4-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]-5-[3-(2-fluoroethyl)carbazol-9-yl]phenyl]-3-(2-fluoroethyl)carbazole?
The InChIKey is OABDSUVVCSQCSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H43F2N5/c63-32-30-40-22-28-60-52(34-40)50-16-6-10-20-58(50)68(60)46-36-44(37-47(38-46)69-59-21-11-7-17-51(59)53-35-41(31-33-64)23-29-61(53)69)55-39-54(65-62(66-55)43-12-2-1-3-13-43)42-24-26-45(27-25-42)67-56-18-8-4-14-48(56)49-15-5-9-19-57(49)67/h1-29,34-39H,30-33H2.
What are the key properties of 9-[3-[6-(4-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]-5-[3-(2-fluoroethyl)carbazol-9-yl]phenyl]-3-(2-fluoroethyl)carbazole?
9-[3-[6-(4-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]-5-[3-(2-fluoroethyl)carbazol-9-yl]phenyl]-3-(2-fluoroethyl)carbazole has a molecular weight of 896.06 g/mol, XLogP of 15.79, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-[6-(4-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]-5-[3-(2-fluoroethyl)carbazol-9-yl]phenyl]-3-(2-fluoroethyl)carbazole is sourced from PubChem (CID 58526864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).