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

C47H34N2 — CID 165152267

IUPAC4-(11,11-dimethylbenzo[a]fluoren-6-yl)-2,6-bis(3-phenylphenyl)pyrimidine
SMILESCC1(C)c2ccccc2-c2c(-c3cc(-c4cccc(-c5ccccc5)c4)nc(-c4cccc(-c5ccccc5)c4)n3)cc3ccccc3c21
InChIInChI=1S/C47H34N2/c1-47(2)41-26-12-11-25-39(41)44-40(29-35-19-9-10-24-38(35)45(44)47)43-30-42(36-22-13-20-33(27-36)31-15-5-3-6-16-31)48-46(49-43)37-23-14-21-34(28-37)32-17-7-4-8-18-32/h3-30H,1-2H3
InChIKeyCMUPLXQKPGZANS-UHFFFAOYSA-N
MW626.80 g/mol
LogP12.27
Rot. Bonds5

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

4-(11,11-dimethylbenzo[a]fluoren-6-yl)-2,6-bis(3-phenylphenyl)pyrimidine (PubChem CID 165152267) has the molecular formula C47H34N2 and a molecular weight of 626.80 g/mol. Its IUPAC name is 4-(11,11-dimethylbenzo[a]fluoren-6-yl)-2,6-bis(3-phenylphenyl)pyrimidine.

Molecular Properties

Compound Name4-(11,11-dimethylbenzo[a]fluoren-6-yl)-2,6-bis(3-phenylphenyl)pyrimidine
PubChem CID165152267
Molecular FormulaC47H34N2
Molecular Weight626.80 g/mol
Exact Mass626.27
IUPAC Name4-(11,11-dimethylbenzo[a]fluoren-6-yl)-2,6-bis(3-phenylphenyl)pyrimidine
SMILESCC1(C)c2ccccc2-c2c(-c3cc(-c4cccc(-c5ccccc5)c4)nc(-c4cccc(-c5ccccc5)c4)n3)cc3ccccc3c21
InChIInChI=1S/C47H34N2/c1-47(2)41-26-12-11-25-39(41)44-40(29-35-19-9-10-24-38(35)45(44)47)43-30-42(36-22-13-20-33(27-36)31-15-5-3-6-16-31)48-46(49-43)37-23-14-21-34(28-37)32-17-7-4-8-18-32/h3-30H,1-2H3
InChIKeyCMUPLXQKPGZANS-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

4-[4-(11,11-dimethylbenzo[a]fluoren-6-yl)phenyl]-2,6-bis(3-phenylphenyl)pyrimidine
CID 165152263
2-[3-[3-(11,11-dimethylbenzo[a]fluoren-6-yl)phenyl]phenyl]-4,6-diphenylpyrimidine
CID 165152040
4-[3-[3-(11,11-dimethylbenzo[a]fluoren-6-yl)phenyl]phenyl]-2,6-diphenylpyrimidine
CID 165152315
2-[3-(11,11-dimethylbenzo[a]fluoren-6-yl)phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 165151926
4-[3-(11,11-dimethylbenzo[a]fluoren-6-yl)phenyl]-2,6-bis(3-phenylphenyl)pyridine
CID 165152303
2-(11,11-dimethylbenzo[a]fluoren-6-yl)-4,6-diphenylpyrimidine
CID 165151962
4-(11,11-diphenylbenzo[a]fluoren-6-yl)-2,6-bis(3-phenylphenyl)pyrimidine
CID 165152062
9-[3-[6-(11,11-dimethylbenzo[a]fluoren-6-yl)-2-phenylpyrimidin-4-yl]phenyl]carbazole
CID 165152124
2-[4-(11,11-dimethylbenzo[a]fluoren-6-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 165152188
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

Frequently Asked Questions

What is the IUPAC name of 4-(11,11-dimethylbenzo[a]fluoren-6-yl)-2,6-bis(3-phenylphenyl)pyrimidine?
The IUPAC name of 4-(11,11-dimethylbenzo[a]fluoren-6-yl)-2,6-bis(3-phenylphenyl)pyrimidine (CID 165152267) is 4-(11,11-dimethylbenzo[a]fluoren-6-yl)-2,6-bis(3-phenylphenyl)pyrimidine.
What is the SMILES notation for 4-(11,11-dimethylbenzo[a]fluoren-6-yl)-2,6-bis(3-phenylphenyl)pyrimidine?
The canonical SMILES for 4-(11,11-dimethylbenzo[a]fluoren-6-yl)-2,6-bis(3-phenylphenyl)pyrimidine is CC1(C)c2ccccc2-c2c(-c3cc(-c4cccc(-c5ccccc5)c4)nc(-c4cccc(-c5ccccc5)c4)n3)cc3ccccc3c21.
What is the InChIKey of 4-(11,11-dimethylbenzo[a]fluoren-6-yl)-2,6-bis(3-phenylphenyl)pyrimidine?
The InChIKey is CMUPLXQKPGZANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H34N2/c1-47(2)41-26-12-11-25-39(41)44-40(29-35-19-9-10-24-38(35)45(44)47)43-30-42(36-22-13-20-33(27-36)31-15-5-3-6-16-31)48-46(49-43)37-23-14-21-34(28-37)32-17-7-4-8-18-32/h3-30H,1-2H3.
What are the key properties of 4-(11,11-dimethylbenzo[a]fluoren-6-yl)-2,6-bis(3-phenylphenyl)pyrimidine?
4-(11,11-dimethylbenzo[a]fluoren-6-yl)-2,6-bis(3-phenylphenyl)pyrimidine 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-(11,11-dimethylbenzo[a]fluoren-6-yl)-2,6-bis(3-phenylphenyl)pyrimidine is sourced from PubChem (CID 165152267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).