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

C46H27F4N3 — CID 67574358

IUPAC9-[3-[3-[2,6-bis(3,5-difluorophenyl)pyrimidin-4-yl]phenyl]-5-phenylphenyl]carbazole
SMILESFc1cc(F)cc(-c2cc(-c3cccc(-c4cc(-c5ccccc5)cc(-n5c6ccccc6c6ccccc65)c4)c3)nc(-c3cc(F)cc(F)c3)n2)c1
InChIInChI=1S/C46H27F4N3/c47-35-19-33(20-36(48)25-35)43-27-42(51-46(52-43)34-21-37(49)26-38(50)22-34)30-12-8-11-29(17-30)32-18-31(28-9-2-1-3-10-28)23-39(24-32)53-44-15-6-4-13-40(44)41-14-5-7-16-45(41)53/h1-27H
InChIKeyOJVVRCPLLVHVDO-UHFFFAOYSA-N
MW697.74 g/mol
LogP12.47
Rot. Bonds6

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

9-[3-[3-[2,6-bis(3,5-difluorophenyl)pyrimidin-4-yl]phenyl]-5-phenylphenyl]carbazole (PubChem CID 67574358) has the molecular formula C46H27F4N3 and a molecular weight of 697.74 g/mol. Its IUPAC name is 9-[3-[3-[2,6-bis(3,5-difluorophenyl)pyrimidin-4-yl]phenyl]-5-phenylphenyl]carbazole.

Molecular Properties

Compound Name9-[3-[3-[2,6-bis(3,5-difluorophenyl)pyrimidin-4-yl]phenyl]-5-phenylphenyl]carbazole
PubChem CID67574358
Molecular FormulaC46H27F4N3
Molecular Weight697.74 g/mol
Exact Mass697.21
IUPAC Name9-[3-[3-[2,6-bis(3,5-difluorophenyl)pyrimidin-4-yl]phenyl]-5-phenylphenyl]carbazole
SMILESFc1cc(F)cc(-c2cc(-c3cccc(-c4cc(-c5ccccc5)cc(-n5c6ccccc6c6ccccc65)c4)c3)nc(-c3cc(F)cc(F)c3)n2)c1
InChIInChI=1S/C46H27F4N3/c47-35-19-33(20-36(48)25-35)43-27-42(51-46(52-43)34-21-37(49)26-38(50)22-34)30-12-8-11-29(17-30)32-18-31(28-9-2-1-3-10-28)23-39(24-32)53-44-15-6-4-13-40(44)41-14-5-7-16-45(41)53/h1-27H
InChIKeyOJVVRCPLLVHVDO-UHFFFAOYSA-N
XLogP12.47
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.74
LogP ≤ 512.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-[3-[3-[2,6-bis(3,5-difluorophenyl)pyrimidin-4-yl]phenyl]-5-phenylphenyl]carbazole?
The IUPAC name of 9-[3-[3-[2,6-bis(3,5-difluorophenyl)pyrimidin-4-yl]phenyl]-5-phenylphenyl]carbazole (CID 67574358) is 9-[3-[3-[2,6-bis(3,5-difluorophenyl)pyrimidin-4-yl]phenyl]-5-phenylphenyl]carbazole.
What is the SMILES notation for 9-[3-[3-[2,6-bis(3,5-difluorophenyl)pyrimidin-4-yl]phenyl]-5-phenylphenyl]carbazole?
The canonical SMILES for 9-[3-[3-[2,6-bis(3,5-difluorophenyl)pyrimidin-4-yl]phenyl]-5-phenylphenyl]carbazole is Fc1cc(F)cc(-c2cc(-c3cccc(-c4cc(-c5ccccc5)cc(-n5c6ccccc6c6ccccc65)c4)c3)nc(-c3cc(F)cc(F)c3)n2)c1.
What is the InChIKey of 9-[3-[3-[2,6-bis(3,5-difluorophenyl)pyrimidin-4-yl]phenyl]-5-phenylphenyl]carbazole?
The InChIKey is OJVVRCPLLVHVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H27F4N3/c47-35-19-33(20-36(48)25-35)43-27-42(51-46(52-43)34-21-37(49)26-38(50)22-34)30-12-8-11-29(17-30)32-18-31(28-9-2-1-3-10-28)23-39(24-32)53-44-15-6-4-13-40(44)41-14-5-7-16-45(41)53/h1-27H.
What are the key properties of 9-[3-[3-[2,6-bis(3,5-difluorophenyl)pyrimidin-4-yl]phenyl]-5-phenylphenyl]carbazole?
9-[3-[3-[2,6-bis(3,5-difluorophenyl)pyrimidin-4-yl]phenyl]-5-phenylphenyl]carbazole has a molecular weight of 697.74 g/mol, XLogP of 12.47, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-[3-[2,6-bis(3,5-difluorophenyl)pyrimidin-4-yl]phenyl]-5-phenylphenyl]carbazole is sourced from PubChem (CID 67574358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).