2-[4-[4-(9,9-diphenylfluoren-4-yl)phenyl]phenyl]-4,6-diphenyl-4,5-dihydropyrimidine

C53H38N2 — CID 166679320

IUPAC2-[4-[4-(9,9-diphenylfluoren-4-yl)phenyl]phenyl]-4,6-diphenyl-4,5-dihydropyrimidine
SMILESc1ccc(C2=NC(c3ccc(-c4ccc(-c5cccc6c5-c5ccccc5C6(c5ccccc5)c5ccccc5)cc4)cc3)=NC(c3ccccc3)C2)cc1
InChIInChI=1S/C53H38N2/c1-5-16-40(17-6-1)49-36-50(41-18-7-2-8-19-41)55-52(54-49)42-34-30-38(31-35-42)37-28-32-39(33-29-37)45-25-15-27-48-51(45)46-24-13-14-26-47(46)53(48,43-20-9-3-10-21-43)44-22-11-4-12-23-44/h1-35,49H,36H2
InChIKeyRLWGKUWXDVKYDW-UHFFFAOYSA-N
MW702.90 g/mol
LogP12.76
Rot. Bonds7

About 2-[4-[4-(9,9-diphenylfluoren-4-yl)phenyl]phenyl]-4,6-diphenyl-4,5-dihydropyrimidine

2-[4-[4-(9,9-diphenylfluoren-4-yl)phenyl]phenyl]-4,6-diphenyl-4,5-dihydropyrimidine (PubChem CID 166679320) has the molecular formula C53H38N2 and a molecular weight of 702.90 g/mol. Its IUPAC name is 2-[4-[4-(9,9-diphenylfluoren-4-yl)phenyl]phenyl]-4,6-diphenyl-4,5-dihydropyrimidine.

Molecular Properties

Compound Name2-[4-[4-(9,9-diphenylfluoren-4-yl)phenyl]phenyl]-4,6-diphenyl-4,5-dihydropyrimidine
PubChem CID166679320
Molecular FormulaC53H38N2
Molecular Weight702.90 g/mol
Exact Mass702.30
IUPAC Name2-[4-[4-(9,9-diphenylfluoren-4-yl)phenyl]phenyl]-4,6-diphenyl-4,5-dihydropyrimidine
SMILESc1ccc(C2=NC(c3ccc(-c4ccc(-c5cccc6c5-c5ccccc5C6(c5ccccc5)c5ccccc5)cc4)cc3)=NC(c3ccccc3)C2)cc1
InChIInChI=1S/C53H38N2/c1-5-16-40(17-6-1)49-36-50(41-18-7-2-8-19-41)55-52(54-49)42-34-30-38(31-35-42)37-28-32-39(33-29-37)45-25-15-27-48-51(45)46-24-13-14-26-47(46)53(48,43-20-9-3-10-21-43)44-22-11-4-12-23-44/h1-35,49H,36H2
InChIKeyRLWGKUWXDVKYDW-UHFFFAOYSA-N
XLogP12.76
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.90
LogP ≤ 512.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[4-(9,9-diphenylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-N,4-diphenylaniline;N-[4-(9,9-diphenylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 158824840
2-[4-[4-[4-(9,9-diphenylfluoren-4-yl)phenoxy]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 134569779
9-(3-chlorophenyl)-4,9-diphenylfluorene
CID 176760005
4-[3-[3-[3-(9,9-diphenylfluoren-4-yl)-5-[3-(3-pyridin-4-ylphenyl)phenyl]phenyl]phenyl]phenyl]pyridine
CID 164785729
4'-[3-[3-[3-[3-[3-(9,9-diphenylfluoren-2-yl)phenyl]phenyl]phenyl]phenyl]-5-phenylphenyl]-9,9'-spirobi[fluorene]
CID 177115837
bis(2-[3-[4-(9,9-dimethylfluoren-4-yl)phenyl]phenyl]-4,6-diphenylpyrimidine);bis(2-[3-[4-(9,9-diphenylfluoren-4-yl)phenyl]phenyl]-4,6-diphenylpyrimidine)
CID 158861729
4'-[3-[3-[3-[3-[3-(9,9-diphenylfluoren-2-yl)phenyl]phenyl]phenyl]phenyl]phenyl]-9,9'-spirobi[fluorene]
CID 177266011
2-(9,9-diphenylfluoren-4-yl)-4-(4-phenylphenyl)-1,3,5-triazine
CID 146505773
2-(4-chlorophenyl)-4-(9,9-diphenylfluoren-4-yl)-6-phenyl-1,3,5-triazine
CID 167485394
N-[4-(9,9-diphenylfluoren-4-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-4-(4-phenylphenyl)aniline
CID 169019849
9-phenyl-N-(2-phenylphenyl)-9-(4-phenylphenyl)fluoren-4-amine
CID 155297478
2-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 153302560

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(9,9-diphenylfluoren-4-yl)phenyl]phenyl]-4,6-diphenyl-4,5-dihydropyrimidine?
The IUPAC name of 2-[4-[4-(9,9-diphenylfluoren-4-yl)phenyl]phenyl]-4,6-diphenyl-4,5-dihydropyrimidine (CID 166679320) is 2-[4-[4-(9,9-diphenylfluoren-4-yl)phenyl]phenyl]-4,6-diphenyl-4,5-dihydropyrimidine.
What is the SMILES notation for 2-[4-[4-(9,9-diphenylfluoren-4-yl)phenyl]phenyl]-4,6-diphenyl-4,5-dihydropyrimidine?
The canonical SMILES for 2-[4-[4-(9,9-diphenylfluoren-4-yl)phenyl]phenyl]-4,6-diphenyl-4,5-dihydropyrimidine is c1ccc(C2=NC(c3ccc(-c4ccc(-c5cccc6c5-c5ccccc5C6(c5ccccc5)c5ccccc5)cc4)cc3)=NC(c3ccccc3)C2)cc1.
What is the InChIKey of 2-[4-[4-(9,9-diphenylfluoren-4-yl)phenyl]phenyl]-4,6-diphenyl-4,5-dihydropyrimidine?
The InChIKey is RLWGKUWXDVKYDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H38N2/c1-5-16-40(17-6-1)49-36-50(41-18-7-2-8-19-41)55-52(54-49)42-34-30-38(31-35-42)37-28-32-39(33-29-37)45-25-15-27-48-51(45)46-24-13-14-26-47(46)53(48,43-20-9-3-10-21-43)44-22-11-4-12-23-44/h1-35,49H,36H2.
What are the key properties of 2-[4-[4-(9,9-diphenylfluoren-4-yl)phenyl]phenyl]-4,6-diphenyl-4,5-dihydropyrimidine?
2-[4-[4-(9,9-diphenylfluoren-4-yl)phenyl]phenyl]-4,6-diphenyl-4,5-dihydropyrimidine has a molecular weight of 702.90 g/mol, XLogP of 12.76, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(9,9-diphenylfluoren-4-yl)phenyl]phenyl]-4,6-diphenyl-4,5-dihydropyrimidine is sourced from PubChem (CID 166679320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).