4-(11,11-diphenylbenzo[a]fluoren-6-yl)-2,6-bis(3-phenylphenyl)pyrimidine

C57H38N2 — CID 165152062

IUPAC4-(11,11-diphenylbenzo[a]fluoren-6-yl)-2,6-bis(3-phenylphenyl)pyrimidine
SMILESc1ccc(-c2cccc(-c3cc(-c4cc5ccccc5c5c4-c4ccccc4C5(c4ccccc4)c4ccccc4)nc(-c4cccc(-c5ccccc5)c4)n3)c2)cc1
InChIInChI=1S/C57H38N2/c1-5-19-39(20-6-1)41-24-17-26-44(35-41)52-38-53(59-56(58-52)45-27-18-25-42(36-45)40-21-7-2-8-22-40)50-37-43-23-13-14-32-48(43)55-54(50)49-33-15-16-34-51(49)57(55,46-28-9-3-10-29-46)47-30-11-4-12-31-47/h1-38H
InChIKeyNEJOTJCBIXMQFX-UHFFFAOYSA-N
MW750.95 g/mol
LogP14.33
Rot. Bonds7

About 4-(11,11-diphenylbenzo[a]fluoren-6-yl)-2,6-bis(3-phenylphenyl)pyrimidine

4-(11,11-diphenylbenzo[a]fluoren-6-yl)-2,6-bis(3-phenylphenyl)pyrimidine (PubChem CID 165152062) has the molecular formula C57H38N2 and a molecular weight of 750.95 g/mol. Its IUPAC name is 4-(11,11-diphenylbenzo[a]fluoren-6-yl)-2,6-bis(3-phenylphenyl)pyrimidine.

Molecular Properties

Compound Name4-(11,11-diphenylbenzo[a]fluoren-6-yl)-2,6-bis(3-phenylphenyl)pyrimidine
PubChem CID165152062
Molecular FormulaC57H38N2
Molecular Weight750.95 g/mol
Exact Mass750.30
IUPAC Name4-(11,11-diphenylbenzo[a]fluoren-6-yl)-2,6-bis(3-phenylphenyl)pyrimidine
SMILESc1ccc(-c2cccc(-c3cc(-c4cc5ccccc5c5c4-c4ccccc4C5(c4ccccc4)c4ccccc4)nc(-c4cccc(-c5ccccc5)c4)n3)c2)cc1
InChIInChI=1S/C57H38N2/c1-5-19-39(20-6-1)41-24-17-26-44(35-41)52-38-53(59-56(58-52)45-27-18-25-42(36-45)40-21-7-2-8-22-40)50-37-43-23-13-14-32-48(43)55-54(50)49-33-15-16-34-51(49)57(55,46-28-9-3-10-29-46)47-30-11-4-12-31-47/h1-38H
InChIKeyNEJOTJCBIXMQFX-UHFFFAOYSA-N
XLogP14.33
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.95
LogP ≤ 514.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(11,11-diphenylbenzo[a]fluoren-6-yl)-2,6-diphenylpyrimidine
CID 165152262
4-(11,11-diphenylbenzo[a]fluoren-6-yl)-2,6-bis(3-phenylphenyl)pyridine
CID 165152143
2-[4-(11,11-diphenylbenzo[a]fluoren-6-yl)phenyl]-4-(3,5-diphenylphenyl)-6-phenylpyrimidine
CID 165152292
4-[4-(11,11-diphenylbenzo[a]fluoren-6-yl)phenyl]-2,6-diphenylpyrimidine
CID 165152038
2-[3-(11,11-diphenylbenzo[a]fluoren-6-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 165152200
4,6-bis(3-phenylphenyl)-2-spiro[benzo[a]fluorene-11,9'-fluorene]-6-ylpyrimidine
CID 165152179
4-(11,11-dimethylbenzo[a]fluoren-6-yl)-2,6-bis(3-phenylphenyl)pyrimidine
CID 165152267
4-[3-[4-(11,11-diphenylbenzo[a]fluoren-6-yl)phenyl]phenyl]-2,6-diphenylpyridine
CID 165151992
2-(11,11-diphenylbenzo[a]fluoren-6-yl)-4,6-diphenyl-1,3,5-triazine
CID 165152070
2-phenyl-4-(3-phenylphenyl)-6-spiro[benzo[a]fluorene-11,9'-fluorene]-6-yl-1,3,5-triazine
CID 165151929
2-phenyl-6-(3-phenylphenyl)-4-(3-spiro[benzo[a]fluorene-11,9'-fluorene]-6-ylphenyl)pyridine
CID 165152302
4-[4-(11,11-dimethylbenzo[a]fluoren-6-yl)phenyl]-2,6-bis(3-phenylphenyl)pyrimidine
CID 165152263

Frequently Asked Questions

What is the IUPAC name of 4-(11,11-diphenylbenzo[a]fluoren-6-yl)-2,6-bis(3-phenylphenyl)pyrimidine?
The IUPAC name of 4-(11,11-diphenylbenzo[a]fluoren-6-yl)-2,6-bis(3-phenylphenyl)pyrimidine (CID 165152062) is 4-(11,11-diphenylbenzo[a]fluoren-6-yl)-2,6-bis(3-phenylphenyl)pyrimidine.
What is the SMILES notation for 4-(11,11-diphenylbenzo[a]fluoren-6-yl)-2,6-bis(3-phenylphenyl)pyrimidine?
The canonical SMILES for 4-(11,11-diphenylbenzo[a]fluoren-6-yl)-2,6-bis(3-phenylphenyl)pyrimidine is c1ccc(-c2cccc(-c3cc(-c4cc5ccccc5c5c4-c4ccccc4C5(c4ccccc4)c4ccccc4)nc(-c4cccc(-c5ccccc5)c4)n3)c2)cc1.
What is the InChIKey of 4-(11,11-diphenylbenzo[a]fluoren-6-yl)-2,6-bis(3-phenylphenyl)pyrimidine?
The InChIKey is NEJOTJCBIXMQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H38N2/c1-5-19-39(20-6-1)41-24-17-26-44(35-41)52-38-53(59-56(58-52)45-27-18-25-42(36-45)40-21-7-2-8-22-40)50-37-43-23-13-14-32-48(43)55-54(50)49-33-15-16-34-51(49)57(55,46-28-9-3-10-29-46)47-30-11-4-12-31-47/h1-38H.
What are the key properties of 4-(11,11-diphenylbenzo[a]fluoren-6-yl)-2,6-bis(3-phenylphenyl)pyrimidine?
4-(11,11-diphenylbenzo[a]fluoren-6-yl)-2,6-bis(3-phenylphenyl)pyrimidine has a molecular weight of 750.95 g/mol, XLogP of 14.33, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(11,11-diphenylbenzo[a]fluoren-6-yl)-2,6-bis(3-phenylphenyl)pyrimidine is sourced from PubChem (CID 165152062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).