9-[3-carbazol-9-yl-5-[6-(4-carbazol-9-ylphenyl)-2-(3,5-difluorophenyl)pyrimidin-4-yl]phenyl]carbazole

C58H35F2N5 — CID 58526871

IUPAC9-[3-carbazol-9-yl-5-[6-(4-carbazol-9-ylphenyl)-2-(3,5-difluorophenyl)pyrimidin-4-yl]phenyl]carbazole
SMILESFc1cc(F)cc(-c2nc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc(-c3cc(-n4c5ccccc5c5ccccc54)cc(-n4c5ccccc5c5ccccc54)c3)n2)c1
InChIInChI=1S/C58H35F2N5/c59-39-29-38(30-40(60)33-39)58-61-50(36-25-27-41(28-26-36)63-52-19-7-1-13-44(52)45-14-2-8-20-53(45)63)35-51(62-58)37-31-42(64-54-21-9-3-15-46(54)47-16-4-10-22-55(47)64)34-43(32-37)65-56-23-11-5-17-48(56)49-18-6-12-24-57(49)65/h1-35H
InChIKeyAAVNBHGLNFZRFN-UHFFFAOYSA-N
MW839.95 g/mol
LogP15.05
Rot. Bonds6

About 9-[3-carbazol-9-yl-5-[6-(4-carbazol-9-ylphenyl)-2-(3,5-difluorophenyl)pyrimidin-4-yl]phenyl]carbazole

9-[3-carbazol-9-yl-5-[6-(4-carbazol-9-ylphenyl)-2-(3,5-difluorophenyl)pyrimidin-4-yl]phenyl]carbazole (PubChem CID 58526871) has the molecular formula C58H35F2N5 and a molecular weight of 839.95 g/mol. Its IUPAC name is 9-[3-carbazol-9-yl-5-[6-(4-carbazol-9-ylphenyl)-2-(3,5-difluorophenyl)pyrimidin-4-yl]phenyl]carbazole.

Molecular Properties

Compound Name9-[3-carbazol-9-yl-5-[6-(4-carbazol-9-ylphenyl)-2-(3,5-difluorophenyl)pyrimidin-4-yl]phenyl]carbazole
PubChem CID58526871
Molecular FormulaC58H35F2N5
Molecular Weight839.95 g/mol
Exact Mass839.29
IUPAC Name9-[3-carbazol-9-yl-5-[6-(4-carbazol-9-ylphenyl)-2-(3,5-difluorophenyl)pyrimidin-4-yl]phenyl]carbazole
SMILESFc1cc(F)cc(-c2nc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc(-c3cc(-n4c5ccccc5c5ccccc54)cc(-n4c5ccccc5c5ccccc54)c3)n2)c1
InChIInChI=1S/C58H35F2N5/c59-39-29-38(30-40(60)33-39)58-61-50(36-25-27-41(28-26-36)63-52-19-7-1-13-44(52)45-14-2-8-20-53(45)63)35-51(62-58)37-31-42(64-54-21-9-3-15-46(54)47-16-4-10-22-55(47)64)34-43(32-37)65-56-23-11-5-17-48(56)49-18-6-12-24-57(49)65/h1-35H
InChIKeyAAVNBHGLNFZRFN-UHFFFAOYSA-N
XLogP15.05
TPSA40.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.95
LogP ≤ 515.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-[3-carbazol-9-yl-5-[6-(4-carbazol-9-ylphenyl)-2-(3,5-difluorophenyl)pyrimidin-4-yl]phenyl]carbazole?
The IUPAC name of 9-[3-carbazol-9-yl-5-[6-(4-carbazol-9-ylphenyl)-2-(3,5-difluorophenyl)pyrimidin-4-yl]phenyl]carbazole (CID 58526871) is 9-[3-carbazol-9-yl-5-[6-(4-carbazol-9-ylphenyl)-2-(3,5-difluorophenyl)pyrimidin-4-yl]phenyl]carbazole.
What is the SMILES notation for 9-[3-carbazol-9-yl-5-[6-(4-carbazol-9-ylphenyl)-2-(3,5-difluorophenyl)pyrimidin-4-yl]phenyl]carbazole?
The canonical SMILES for 9-[3-carbazol-9-yl-5-[6-(4-carbazol-9-ylphenyl)-2-(3,5-difluorophenyl)pyrimidin-4-yl]phenyl]carbazole is Fc1cc(F)cc(-c2nc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc(-c3cc(-n4c5ccccc5c5ccccc54)cc(-n4c5ccccc5c5ccccc54)c3)n2)c1.
What is the InChIKey of 9-[3-carbazol-9-yl-5-[6-(4-carbazol-9-ylphenyl)-2-(3,5-difluorophenyl)pyrimidin-4-yl]phenyl]carbazole?
The InChIKey is AAVNBHGLNFZRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H35F2N5/c59-39-29-38(30-40(60)33-39)58-61-50(36-25-27-41(28-26-36)63-52-19-7-1-13-44(52)45-14-2-8-20-53(45)63)35-51(62-58)37-31-42(64-54-21-9-3-15-46(54)47-16-4-10-22-55(47)64)34-43(32-37)65-56-23-11-5-17-48(56)49-18-6-12-24-57(49)65/h1-35H.
What are the key properties of 9-[3-carbazol-9-yl-5-[6-(4-carbazol-9-ylphenyl)-2-(3,5-difluorophenyl)pyrimidin-4-yl]phenyl]carbazole?
9-[3-carbazol-9-yl-5-[6-(4-carbazol-9-ylphenyl)-2-(3,5-difluorophenyl)pyrimidin-4-yl]phenyl]carbazole has a molecular weight of 839.95 g/mol, XLogP of 15.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-carbazol-9-yl-5-[6-(4-carbazol-9-ylphenyl)-2-(3,5-difluorophenyl)pyrimidin-4-yl]phenyl]carbazole is sourced from PubChem (CID 58526871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).