4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-[4-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenylpyrimidine

C50H38N2 — CID 176793458

IUPAC4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-[4-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenylpyrimidine
SMILESCC1(C)c2ccccc2-c2c(-c3ccc(-c4cc(-c5cccc6c5-c5cc7ccccc7cc5C6(C)C)nc(-c5ccccc5)n4)cc3)cccc21
InChIInChI=1S/C50H38N2/c1-49(2)40-21-11-10-18-37(40)46-36(19-12-22-41(46)49)31-24-26-32(27-25-31)44-30-45(52-48(51-44)33-14-6-5-7-15-33)38-20-13-23-42-47(38)39-28-34-16-8-9-17-35(34)29-43(39)50(42,3)4/h5-30H,1-4H3
InChIKeyIJRZONDVTIKBKN-UHFFFAOYSA-N
MW666.87 g/mol
LogP12.91
Rot. Bonds4

About 4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-[4-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenylpyrimidine

4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-[4-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenylpyrimidine (PubChem CID 176793458) has the molecular formula C50H38N2 and a molecular weight of 666.87 g/mol. Its IUPAC name is 4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-[4-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenylpyrimidine.

Molecular Properties

Compound Name4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-[4-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenylpyrimidine
PubChem CID176793458
Molecular FormulaC50H38N2
Molecular Weight666.87 g/mol
Exact Mass666.30
IUPAC Name4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-[4-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenylpyrimidine
SMILESCC1(C)c2ccccc2-c2c(-c3ccc(-c4cc(-c5cccc6c5-c5cc7ccccc7cc5C6(C)C)nc(-c5ccccc5)n4)cc3)cccc21
InChIInChI=1S/C50H38N2/c1-49(2)40-21-11-10-18-37(40)46-36(19-12-22-41(46)49)31-24-26-32(27-25-31)44-30-45(52-48(51-44)33-14-6-5-7-15-33)38-20-13-23-42-47(38)39-28-34-16-8-9-17-35(34)29-43(39)50(42,3)4/h5-30H,1-4H3
InChIKeyIJRZONDVTIKBKN-UHFFFAOYSA-N
XLogP12.91
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.87
LogP ≤ 512.91
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-[4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]phenyl]-2,6-diphenylpyrimidine
CID 176793784
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-[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-[2-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]phenyl]-4,6-bis(4-phenylphenyl)pyrimidine
CID 176794554
4-[8-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]naphthalen-2-yl]-2,6-diphenylpyrimidine
CID 176795041
4-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-6-[2-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 176794513
4-[2-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]phenyl]-2-phenyl-6-[2-(4-phenylphenyl)phenyl]pyrimidine
CID 176795039
4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)pyrimidine
CID 176795340
4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-6-(2-phenylnaphthalen-1-yl)pyrimidine
CID 176795106
2-phenyl-4-(4-phenylphenyl)-6-[2,3,5,6-tetradeuterio-4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]pyrimidine
CID 176793932

Frequently Asked Questions

What is the IUPAC name of 4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-[4-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenylpyrimidine?
The IUPAC name of 4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-[4-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenylpyrimidine (CID 176793458) is 4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-[4-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenylpyrimidine.
What is the SMILES notation for 4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-[4-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenylpyrimidine?
The canonical SMILES for 4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-[4-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenylpyrimidine is CC1(C)c2ccccc2-c2c(-c3ccc(-c4cc(-c5cccc6c5-c5cc7ccccc7cc5C6(C)C)nc(-c5ccccc5)n4)cc3)cccc21.
What is the InChIKey of 4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-[4-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenylpyrimidine?
The InChIKey is IJRZONDVTIKBKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H38N2/c1-49(2)40-21-11-10-18-37(40)46-36(19-12-22-41(46)49)31-24-26-32(27-25-31)44-30-45(52-48(51-44)33-14-6-5-7-15-33)38-20-13-23-42-47(38)39-28-34-16-8-9-17-35(34)29-43(39)50(42,3)4/h5-30H,1-4H3.
What are the key properties of 4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-[4-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenylpyrimidine?
4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-[4-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenylpyrimidine has a molecular weight of 666.87 g/mol, XLogP of 12.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-[4-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenylpyrimidine is sourced from PubChem (CID 176793458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).