4-[3-[4-[(14-tert-butyl-4-fluoro-8-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl)methyl]phenyl]phenyl]-2,6-diphenylpyrimidine

C48H41FN2 — CID 123755216

IUPAC4-[3-[4-[(14-tert-butyl-4-fluoro-8-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl)methyl]phenyl]phenyl]-2,6-diphenylpyrimidine
SMILESCC(C)(C)c1ccc2c(c1)-c1cc(F)ccc1C(Cc1ccc(-c3cccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)c3)cc1)CC2
InChIInChI=1S/C48H41FN2/c1-48(2,3)40-24-23-34-21-22-38(42-26-25-41(49)30-44(42)43(34)29-40)27-32-17-19-33(20-18-32)37-15-10-16-39(28-37)46-31-45(35-11-6-4-7-12-35)50-47(51-46)36-13-8-5-9-14-36/h4-20,23-26,28-31,38H,21-22,27H2,1-3H3
InChIKeyPUPLFGKDWJTZKZ-UHFFFAOYSA-N
MW664.87 g/mol
LogP12.52
Rot. Bonds6

About 4-[3-[4-[(14-tert-butyl-4-fluoro-8-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl)methyl]phenyl]phenyl]-2,6-diphenylpyrimidine

4-[3-[4-[(14-tert-butyl-4-fluoro-8-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl)methyl]phenyl]phenyl]-2,6-diphenylpyrimidine (PubChem CID 123755216) has the molecular formula C48H41FN2 and a molecular weight of 664.87 g/mol. Its IUPAC name is 4-[3-[4-[(14-tert-butyl-4-fluoro-8-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl)methyl]phenyl]phenyl]-2,6-diphenylpyrimidine.

Molecular Properties

Compound Name4-[3-[4-[(14-tert-butyl-4-fluoro-8-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl)methyl]phenyl]phenyl]-2,6-diphenylpyrimidine
PubChem CID123755216
Molecular FormulaC48H41FN2
Molecular Weight664.87 g/mol
Exact Mass664.33
IUPAC Name4-[3-[4-[(14-tert-butyl-4-fluoro-8-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl)methyl]phenyl]phenyl]-2,6-diphenylpyrimidine
SMILESCC(C)(C)c1ccc2c(c1)-c1cc(F)ccc1C(Cc1ccc(-c3cccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)c3)cc1)CC2
InChIInChI=1S/C48H41FN2/c1-48(2,3)40-24-23-34-21-22-38(42-26-25-41(49)30-44(42)43(34)29-40)27-32-17-19-33(20-18-32)37-15-10-16-39(28-37)46-31-45(35-11-6-4-7-12-35)50-47(51-46)36-13-8-5-9-14-36/h4-20,23-26,28-31,38H,21-22,27H2,1-3H3
InChIKeyPUPLFGKDWJTZKZ-UHFFFAOYSA-N
XLogP12.52
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.87
LogP ≤ 512.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-[3-[4-[(14-tert-butyl-4-fluoro-8-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl)methyl]phenyl]phenyl]-2,6-diphenylpyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[(14-tert-butyl-4-fluoro-8-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl)methyl]phenyl]phenyl]-2,6-diphenylpyrimidine?
The IUPAC name of 4-[3-[4-[(14-tert-butyl-4-fluoro-8-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl)methyl]phenyl]phenyl]-2,6-diphenylpyrimidine (CID 123755216) is 4-[3-[4-[(14-tert-butyl-4-fluoro-8-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl)methyl]phenyl]phenyl]-2,6-diphenylpyrimidine.
What is the SMILES notation for 4-[3-[4-[(14-tert-butyl-4-fluoro-8-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl)methyl]phenyl]phenyl]-2,6-diphenylpyrimidine?
The canonical SMILES for 4-[3-[4-[(14-tert-butyl-4-fluoro-8-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl)methyl]phenyl]phenyl]-2,6-diphenylpyrimidine is CC(C)(C)c1ccc2c(c1)-c1cc(F)ccc1C(Cc1ccc(-c3cccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)c3)cc1)CC2.
What is the InChIKey of 4-[3-[4-[(14-tert-butyl-4-fluoro-8-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl)methyl]phenyl]phenyl]-2,6-diphenylpyrimidine?
The InChIKey is PUPLFGKDWJTZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H41FN2/c1-48(2,3)40-24-23-34-21-22-38(42-26-25-41(49)30-44(42)43(34)29-40)27-32-17-19-33(20-18-32)37-15-10-16-39(28-37)46-31-45(35-11-6-4-7-12-35)50-47(51-46)36-13-8-5-9-14-36/h4-20,23-26,28-31,38H,21-22,27H2,1-3H3.
What are the key properties of 4-[3-[4-[(14-tert-butyl-4-fluoro-8-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl)methyl]phenyl]phenyl]-2,6-diphenylpyrimidine?
4-[3-[4-[(14-tert-butyl-4-fluoro-8-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl)methyl]phenyl]phenyl]-2,6-diphenylpyrimidine has a molecular weight of 664.87 g/mol, XLogP of 12.52, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[(14-tert-butyl-4-fluoro-8-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl)methyl]phenyl]phenyl]-2,6-diphenylpyrimidine is sourced from PubChem (CID 123755216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).