4-[3-[3-(11,11-dimethylbenzo[a]fluoren-6-yl)phenyl]phenyl]-2,6-diphenylpyrimidine

C47H34N2 — CID 165152315

IUPAC4-[3-[3-(11,11-dimethylbenzo[a]fluoren-6-yl)phenyl]phenyl]-2,6-diphenylpyrimidine
SMILESCC1(C)c2ccccc2-c2c(-c3cccc(-c4cccc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c3)cc3ccccc3c21
InChIInChI=1S/C47H34N2/c1-47(2)41-26-12-11-25-39(41)44-40(29-36-19-9-10-24-38(36)45(44)47)35-22-13-20-33(27-35)34-21-14-23-37(28-34)43-30-42(31-15-5-3-6-16-31)48-46(49-43)32-17-7-4-8-18-32/h3-30H,1-2H3
InChIKeyORRMFBPVIGSVSH-UHFFFAOYSA-N
MW626.80 g/mol
LogP12.27
Rot. Bonds5

About 4-[3-[3-(11,11-dimethylbenzo[a]fluoren-6-yl)phenyl]phenyl]-2,6-diphenylpyrimidine

4-[3-[3-(11,11-dimethylbenzo[a]fluoren-6-yl)phenyl]phenyl]-2,6-diphenylpyrimidine (PubChem CID 165152315) has the molecular formula C47H34N2 and a molecular weight of 626.80 g/mol. Its IUPAC name is 4-[3-[3-(11,11-dimethylbenzo[a]fluoren-6-yl)phenyl]phenyl]-2,6-diphenylpyrimidine.

Molecular Properties

Compound Name4-[3-[3-(11,11-dimethylbenzo[a]fluoren-6-yl)phenyl]phenyl]-2,6-diphenylpyrimidine
PubChem CID165152315
Molecular FormulaC47H34N2
Molecular Weight626.80 g/mol
Exact Mass626.27
IUPAC Name4-[3-[3-(11,11-dimethylbenzo[a]fluoren-6-yl)phenyl]phenyl]-2,6-diphenylpyrimidine
SMILESCC1(C)c2ccccc2-c2c(-c3cccc(-c4cccc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c3)cc3ccccc3c21
InChIInChI=1S/C47H34N2/c1-47(2)41-26-12-11-25-39(41)44-40(29-36-19-9-10-24-38(36)45(44)47)35-22-13-20-33(27-35)34-21-14-23-37(28-34)43-30-42(31-15-5-3-6-16-31)48-46(49-43)32-17-7-4-8-18-32/h3-30H,1-2H3
InChIKeyORRMFBPVIGSVSH-UHFFFAOYSA-N
XLogP12.27
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.80
LogP ≤ 512.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-[3-(11,11-dimethylbenzo[a]fluoren-6-yl)phenyl]phenyl]-4,6-diphenylpyrimidine
CID 165152040
4-[4-(11,11-dimethylbenzo[a]fluoren-6-yl)phenyl]-2,6-bis(3-phenylphenyl)pyrimidine
CID 165152263
4-(11,11-dimethylbenzo[a]fluoren-6-yl)-2,6-bis(3-phenylphenyl)pyrimidine
CID 165152267
4-[3-(11,11-dimethylbenzo[a]fluoren-6-yl)phenyl]-2,6-bis(3-phenylphenyl)pyridine
CID 165152303
2-[3-(11,11-dimethylbenzo[a]fluoren-6-yl)phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 165151926
2-(11,11-dimethylbenzo[a]fluoren-6-yl)-4,6-diphenylpyrimidine
CID 165151962
4-(11,11-dimethylbenzo[a]fluoren-6-yl)-2-(3,5-diphenylphenyl)-6-phenylpyridine
CID 165152041
2-[4-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)phenyl]-4,6-diphenylpyrimidine
CID 170410073
4-(11,11-dimethylbenzo[a]fluoren-6-yl)-2,6-diphenylpyridine
CID 165152145
2-[4-(11,11-dimethylbenzo[a]fluoren-6-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 165152188
4-(11,11-dimethyl-6-naphthalen-2-ylbenzo[a]fluoren-9-yl)-6-naphthalen-2-yl-2-phenylpyrimidine
CID 170411240
4-[3-[3-[3-(9,9-dimethylfluoren-4-yl)phenyl]phenyl]phenyl]-2,6-diphenylpyrimidine
CID 134272139

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(11,11-dimethylbenzo[a]fluoren-6-yl)phenyl]phenyl]-2,6-diphenylpyrimidine?
The IUPAC name of 4-[3-[3-(11,11-dimethylbenzo[a]fluoren-6-yl)phenyl]phenyl]-2,6-diphenylpyrimidine (CID 165152315) is 4-[3-[3-(11,11-dimethylbenzo[a]fluoren-6-yl)phenyl]phenyl]-2,6-diphenylpyrimidine.
What is the SMILES notation for 4-[3-[3-(11,11-dimethylbenzo[a]fluoren-6-yl)phenyl]phenyl]-2,6-diphenylpyrimidine?
The canonical SMILES for 4-[3-[3-(11,11-dimethylbenzo[a]fluoren-6-yl)phenyl]phenyl]-2,6-diphenylpyrimidine is CC1(C)c2ccccc2-c2c(-c3cccc(-c4cccc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c3)cc3ccccc3c21.
What is the InChIKey of 4-[3-[3-(11,11-dimethylbenzo[a]fluoren-6-yl)phenyl]phenyl]-2,6-diphenylpyrimidine?
The InChIKey is ORRMFBPVIGSVSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H34N2/c1-47(2)41-26-12-11-25-39(41)44-40(29-36-19-9-10-24-38(36)45(44)47)35-22-13-20-33(27-35)34-21-14-23-37(28-34)43-30-42(31-15-5-3-6-16-31)48-46(49-43)32-17-7-4-8-18-32/h3-30H,1-2H3.
What are the key properties of 4-[3-[3-(11,11-dimethylbenzo[a]fluoren-6-yl)phenyl]phenyl]-2,6-diphenylpyrimidine?
4-[3-[3-(11,11-dimethylbenzo[a]fluoren-6-yl)phenyl]phenyl]-2,6-diphenylpyrimidine has a molecular weight of 626.80 g/mol, XLogP of 12.27, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(11,11-dimethylbenzo[a]fluoren-6-yl)phenyl]phenyl]-2,6-diphenylpyrimidine is sourced from PubChem (CID 165152315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).