4-[7-[3-[7-(2,6-diphenylpyrimidin-4-yl)-9,9-dimethylfluoren-2-yl]phenyl]-9,9-dimethylfluoren-2-yl]-2,6-diphenylpyrimidine

C68H50N4 — CID 58943235

IUPAC4-[7-[3-[7-(2,6-diphenylpyrimidin-4-yl)-9,9-dimethylfluoren-2-yl]phenyl]-9,9-dimethylfluoren-2-yl]-2,6-diphenylpyrimidine
SMILESCC1(C)c2cc(-c3cccc(-c4ccc5c(c4)C(C)(C)c4cc(-c6cc(-c7ccccc7)nc(-c7ccccc7)n6)ccc4-5)c3)ccc2-c2ccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc21
InChIInChI=1S/C68H50N4/c1-67(2)57-37-49(28-32-53(57)55-34-30-51(39-59(55)67)63-41-61(43-18-9-5-10-19-43)69-65(71-63)45-22-13-7-14-23-45)47-26-17-27-48(36-47)50-29-33-54-56-35-31-52(40-60(56)68(3,4)58(54)38-50)64-42-62(44-20-11-6-12-21-44)70-66(72-64)46-24-15-8-16-25-46/h5-42H,1-4H3
InChIKeyIVYFRMCWHBJKCF-UHFFFAOYSA-N
MW923.18 g/mol
LogP17.22
Rot. Bonds8

About 4-[7-[3-[7-(2,6-diphenylpyrimidin-4-yl)-9,9-dimethylfluoren-2-yl]phenyl]-9,9-dimethylfluoren-2-yl]-2,6-diphenylpyrimidine

4-[7-[3-[7-(2,6-diphenylpyrimidin-4-yl)-9,9-dimethylfluoren-2-yl]phenyl]-9,9-dimethylfluoren-2-yl]-2,6-diphenylpyrimidine (PubChem CID 58943235) has the molecular formula C68H50N4 and a molecular weight of 923.18 g/mol. Its IUPAC name is 4-[7-[3-[7-(2,6-diphenylpyrimidin-4-yl)-9,9-dimethylfluoren-2-yl]phenyl]-9,9-dimethylfluoren-2-yl]-2,6-diphenylpyrimidine.

Molecular Properties

Compound Name4-[7-[3-[7-(2,6-diphenylpyrimidin-4-yl)-9,9-dimethylfluoren-2-yl]phenyl]-9,9-dimethylfluoren-2-yl]-2,6-diphenylpyrimidine
PubChem CID58943235
Molecular FormulaC68H50N4
Molecular Weight923.18 g/mol
Exact Mass922.40
IUPAC Name4-[7-[3-[7-(2,6-diphenylpyrimidin-4-yl)-9,9-dimethylfluoren-2-yl]phenyl]-9,9-dimethylfluoren-2-yl]-2,6-diphenylpyrimidine
SMILESCC1(C)c2cc(-c3cccc(-c4ccc5c(c4)C(C)(C)c4cc(-c6cc(-c7ccccc7)nc(-c7ccccc7)n6)ccc4-5)c3)ccc2-c2ccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc21
InChIInChI=1S/C68H50N4/c1-67(2)57-37-49(28-32-53(57)55-34-30-51(39-59(55)67)63-41-61(43-18-9-5-10-19-43)69-65(71-63)45-22-13-7-14-23-45)47-26-17-27-48(36-47)50-29-33-54-56-35-31-52(40-60(56)68(3,4)58(54)38-50)64-42-62(44-20-11-6-12-21-44)70-66(72-64)46-24-15-8-16-25-46/h5-42H,1-4H3
InChIKeyIVYFRMCWHBJKCF-UHFFFAOYSA-N
XLogP17.22
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500923.18
LogP ≤ 517.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[7-[3-[7-(2,6-diphenylpyrimidin-4-yl)-9,9-dimethylfluoren-2-yl]phenyl]-9,9-dimethylfluoren-2-yl]-2,6-diphenylpyrimidine?
The IUPAC name of 4-[7-[3-[7-(2,6-diphenylpyrimidin-4-yl)-9,9-dimethylfluoren-2-yl]phenyl]-9,9-dimethylfluoren-2-yl]-2,6-diphenylpyrimidine (CID 58943235) is 4-[7-[3-[7-(2,6-diphenylpyrimidin-4-yl)-9,9-dimethylfluoren-2-yl]phenyl]-9,9-dimethylfluoren-2-yl]-2,6-diphenylpyrimidine.
What is the SMILES notation for 4-[7-[3-[7-(2,6-diphenylpyrimidin-4-yl)-9,9-dimethylfluoren-2-yl]phenyl]-9,9-dimethylfluoren-2-yl]-2,6-diphenylpyrimidine?
The canonical SMILES for 4-[7-[3-[7-(2,6-diphenylpyrimidin-4-yl)-9,9-dimethylfluoren-2-yl]phenyl]-9,9-dimethylfluoren-2-yl]-2,6-diphenylpyrimidine is CC1(C)c2cc(-c3cccc(-c4ccc5c(c4)C(C)(C)c4cc(-c6cc(-c7ccccc7)nc(-c7ccccc7)n6)ccc4-5)c3)ccc2-c2ccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc21.
What is the InChIKey of 4-[7-[3-[7-(2,6-diphenylpyrimidin-4-yl)-9,9-dimethylfluoren-2-yl]phenyl]-9,9-dimethylfluoren-2-yl]-2,6-diphenylpyrimidine?
The InChIKey is IVYFRMCWHBJKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H50N4/c1-67(2)57-37-49(28-32-53(57)55-34-30-51(39-59(55)67)63-41-61(43-18-9-5-10-19-43)69-65(71-63)45-22-13-7-14-23-45)47-26-17-27-48(36-47)50-29-33-54-56-35-31-52(40-60(56)68(3,4)58(54)38-50)64-42-62(44-20-11-6-12-21-44)70-66(72-64)46-24-15-8-16-25-46/h5-42H,1-4H3.
What are the key properties of 4-[7-[3-[7-(2,6-diphenylpyrimidin-4-yl)-9,9-dimethylfluoren-2-yl]phenyl]-9,9-dimethylfluoren-2-yl]-2,6-diphenylpyrimidine?
4-[7-[3-[7-(2,6-diphenylpyrimidin-4-yl)-9,9-dimethylfluoren-2-yl]phenyl]-9,9-dimethylfluoren-2-yl]-2,6-diphenylpyrimidine has a molecular weight of 923.18 g/mol, XLogP of 17.22, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[3-[7-(2,6-diphenylpyrimidin-4-yl)-9,9-dimethylfluoren-2-yl]phenyl]-9,9-dimethylfluoren-2-yl]-2,6-diphenylpyrimidine is sourced from PubChem (CID 58943235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).