4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-[4-(9-methyl-9-phenylfluoren-1-yl)naphthalen-1-yl]-2-phenylpyrimidine

C59H42N2 — CID 176794046

IUPAC4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-[4-(9-methyl-9-phenylfluoren-1-yl)naphthalen-1-yl]-2-phenylpyrimidine
SMILESCC1(C)c2cc3ccccc3cc2-c2c(-c3cc(-c4ccc(-c5cccc6c5C(C)(c5ccccc5)c5ccccc5-6)c5ccccc45)nc(-c4ccccc4)n3)cccc21
InChIInChI=1S/C59H42N2/c1-58(2)51-31-17-29-48(55(51)49-34-38-20-10-11-21-39(38)35-52(49)58)54-36-53(60-57(61-54)37-18-6-4-7-19-37)45-33-32-43(41-24-12-13-25-42(41)45)46-27-16-28-47-44-26-14-15-30-50(44)59(3,56(46)47)40-22-8-5-9-23-40/h4-36H,1-3H3
InChIKeyZTTFRTGRVAESTB-UHFFFAOYSA-N
MW779.00 g/mol
LogP15.09
Rot. Bonds5

About 4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-[4-(9-methyl-9-phenylfluoren-1-yl)naphthalen-1-yl]-2-phenylpyrimidine

4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-[4-(9-methyl-9-phenylfluoren-1-yl)naphthalen-1-yl]-2-phenylpyrimidine (PubChem CID 176794046) has the molecular formula C59H42N2 and a molecular weight of 779.00 g/mol. Its IUPAC name is 4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-[4-(9-methyl-9-phenylfluoren-1-yl)naphthalen-1-yl]-2-phenylpyrimidine.

Molecular Properties

Compound Name4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-[4-(9-methyl-9-phenylfluoren-1-yl)naphthalen-1-yl]-2-phenylpyrimidine
PubChem CID176794046
Molecular FormulaC59H42N2
Molecular Weight779.00 g/mol
Exact Mass778.33
IUPAC Name4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-[4-(9-methyl-9-phenylfluoren-1-yl)naphthalen-1-yl]-2-phenylpyrimidine
SMILESCC1(C)c2cc3ccccc3cc2-c2c(-c3cc(-c4ccc(-c5cccc6c5C(C)(c5ccccc5)c5ccccc5-6)c5ccccc45)nc(-c4ccccc4)n3)cccc21
InChIInChI=1S/C59H42N2/c1-58(2)51-31-17-29-48(55(51)49-34-38-20-10-11-21-39(38)35-52(49)58)54-36-53(60-57(61-54)37-18-6-4-7-19-37)45-33-32-43(41-24-12-13-25-42(41)45)46-27-16-28-47-44-26-14-15-30-50(44)59(3,56(46)47)40-22-8-5-9-23-40/h4-36H,1-3H3
InChIKeyZTTFRTGRVAESTB-UHFFFAOYSA-N
XLogP15.09
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.00
LogP ≤ 515.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-(4-naphthalen-1-ylnaphthalen-1-yl)-2-phenylpyrimidine
CID 176795302
4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-6-(9,9-diphenylfluoren-1-yl)-2-phenylpyrimidine
CID 176794588
4-[2-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]phenyl]-2-phenyl-6-(2-phenylphenyl)pyrimidine
CID 176794007
4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-[4-(1-phenylnaphthalen-2-yl)naphthalen-1-yl]pyrimidine
CID 176794045
4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-[4-(9,9'-spirobi[fluorene]-3-yl)naphthalen-1-yl]pyrimidine
CID 176793365
4-[4-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]naphthalen-1-yl]-2-phenyl-6-(3-phenylphenyl)pyrimidine
CID 176795306
4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-6-naphthalen-2-yl-2-phenylpyrimidine
CID 176793652
4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-[6-(9-methyl-9-phenylfluoren-3-yl)naphthalen-2-yl]-2-phenylpyrimidine
CID 176794648
4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-(9,9'-spirobi[fluorene]-1-yl)pyrimidine
CID 176794258
4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-phenyl-6-pyridin-4-ylpyrimidine
CID 176795380
4-[4-[4-(11,11-dimethylbenzo[b]fluoren-3-yl)phenyl]naphthalen-1-yl]-6-(9,9-dimethylfluoren-4-yl)-2-phenylpyrimidine
CID 168778780
4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-(2-phenanthren-4-ylphenyl)-2-phenylpyrimidine
CID 176795010

Frequently Asked Questions

What is the IUPAC name of 4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-[4-(9-methyl-9-phenylfluoren-1-yl)naphthalen-1-yl]-2-phenylpyrimidine?
The IUPAC name of 4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-[4-(9-methyl-9-phenylfluoren-1-yl)naphthalen-1-yl]-2-phenylpyrimidine (CID 176794046) is 4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-[4-(9-methyl-9-phenylfluoren-1-yl)naphthalen-1-yl]-2-phenylpyrimidine.
What is the SMILES notation for 4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-[4-(9-methyl-9-phenylfluoren-1-yl)naphthalen-1-yl]-2-phenylpyrimidine?
The canonical SMILES for 4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-[4-(9-methyl-9-phenylfluoren-1-yl)naphthalen-1-yl]-2-phenylpyrimidine is CC1(C)c2cc3ccccc3cc2-c2c(-c3cc(-c4ccc(-c5cccc6c5C(C)(c5ccccc5)c5ccccc5-6)c5ccccc45)nc(-c4ccccc4)n3)cccc21.
What is the InChIKey of 4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-[4-(9-methyl-9-phenylfluoren-1-yl)naphthalen-1-yl]-2-phenylpyrimidine?
The InChIKey is ZTTFRTGRVAESTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H42N2/c1-58(2)51-31-17-29-48(55(51)49-34-38-20-10-11-21-39(38)35-52(49)58)54-36-53(60-57(61-54)37-18-6-4-7-19-37)45-33-32-43(41-24-12-13-25-42(41)45)46-27-16-28-47-44-26-14-15-30-50(44)59(3,56(46)47)40-22-8-5-9-23-40/h4-36H,1-3H3.
What are the key properties of 4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-[4-(9-methyl-9-phenylfluoren-1-yl)naphthalen-1-yl]-2-phenylpyrimidine?
4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-[4-(9-methyl-9-phenylfluoren-1-yl)naphthalen-1-yl]-2-phenylpyrimidine has a molecular weight of 779.00 g/mol, XLogP of 15.09, 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[b]fluoren-4-yl)-6-[4-(9-methyl-9-phenylfluoren-1-yl)naphthalen-1-yl]-2-phenylpyrimidine is sourced from PubChem (CID 176794046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).