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

C47H34N2 — CID 176793784

IUPAC4-[4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]phenyl]-2,6-diphenylpyrimidine
SMILESCC1(C)c2cc3ccccc3cc2-c2c(-c3ccc(-c4ccc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)cc3)cccc21
InChIInChI=1S/C47H34N2/c1-47(2)41-19-11-18-39(45(41)40-28-37-16-9-10-17-38(37)29-42(40)47)33-24-20-31(21-25-33)32-22-26-35(27-23-32)44-30-43(34-12-5-3-6-13-34)48-46(49-44)36-14-7-4-8-15-36/h3-30H,1-2H3
InChIKeyCQEUWNHIZFHLEY-UHFFFAOYSA-N
MW626.80 g/mol
LogP12.27
Rot. Bonds5

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

4-[4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]phenyl]-2,6-diphenylpyrimidine (PubChem CID 176793784) has the molecular formula C47H34N2 and a molecular weight of 626.80 g/mol. Its IUPAC name is 4-[4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]phenyl]-2,6-diphenylpyrimidine.

Molecular Properties

Compound Name4-[4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]phenyl]-2,6-diphenylpyrimidine
PubChem CID176793784
Molecular FormulaC47H34N2
Molecular Weight626.80 g/mol
Exact Mass626.27
IUPAC Name4-[4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]phenyl]-2,6-diphenylpyrimidine
SMILESCC1(C)c2cc3ccccc3cc2-c2c(-c3ccc(-c4ccc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)cc3)cccc21
InChIInChI=1S/C47H34N2/c1-47(2)41-19-11-18-39(45(41)40-28-37-16-9-10-17-38(37)29-42(40)47)33-24-20-31(21-25-33)32-22-26-35(27-23-32)44-30-43(34-12-5-3-6-13-34)48-46(49-44)36-14-7-4-8-15-36/h3-30H,1-2H3
InChIKeyCQEUWNHIZFHLEY-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-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-4,6-diphenylpyrimidine
CID 176794076
4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-[4-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 176793458
2-[2-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]phenyl]-4,6-bis(4-phenylphenyl)pyrimidine
CID 176794554
4-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)-5-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 176794266
4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-[4-(3,4-diphenylphenyl)phenyl]-2-phenylpyrimidine
CID 176794885
2-phenyl-4-(4-phenylphenyl)-6-[2,3,5,6-tetradeuterio-4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]pyrimidine
CID 176793932
4-[2-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]naphthalen-1-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 176794265
4-[8-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]naphthalen-2-yl]-2,6-diphenylpyrimidine
CID 176795041
4-[3-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 176793990
4-[2-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]phenyl]-2-phenyl-6-[2-(4-phenylphenyl)phenyl]pyrimidine
CID 176795039
4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-[6-[4-(9,9-dimethylfluoren-4-yl)phenyl]naphthalen-2-yl]-2-phenylpyrimidine
CID 176793584
4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)pyrimidine
CID 176795340

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]phenyl]-2,6-diphenylpyrimidine?
The IUPAC name of 4-[4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]phenyl]-2,6-diphenylpyrimidine (CID 176793784) is 4-[4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]phenyl]-2,6-diphenylpyrimidine.
What is the SMILES notation for 4-[4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]phenyl]-2,6-diphenylpyrimidine?
The canonical SMILES for 4-[4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]phenyl]-2,6-diphenylpyrimidine is CC1(C)c2cc3ccccc3cc2-c2c(-c3ccc(-c4ccc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)cc3)cccc21.
What is the InChIKey of 4-[4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]phenyl]-2,6-diphenylpyrimidine?
The InChIKey is CQEUWNHIZFHLEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H34N2/c1-47(2)41-19-11-18-39(45(41)40-28-37-16-9-10-17-38(37)29-42(40)47)33-24-20-31(21-25-33)32-22-26-35(27-23-32)44-30-43(34-12-5-3-6-13-34)48-46(49-44)36-14-7-4-8-15-36/h3-30H,1-2H3.
What are the key properties of 4-[4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]phenyl]-2,6-diphenylpyrimidine?
4-[4-[4-(11,11-dimethylbenzo[b]fluoren-4-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-[4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]phenyl]-2,6-diphenylpyrimidine is sourced from PubChem (CID 176793784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).