4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-(9,9'-spirobi[fluorene]-1-yl)pyrimidine

C54H36N2 — CID 176794258

IUPAC4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-(9,9'-spirobi[fluorene]-1-yl)pyrimidine
SMILESCC1(C)c2cc3ccccc3cc2-c2c(-c3cc(-c4cccc5c4C4(c6ccccc6-c6ccccc64)c4ccccc4-5)nc(-c4ccccc4)n3)cccc21
InChIInChI=1S/C54H36N2/c1-53(2)46-29-15-24-40(50(46)42-30-34-18-6-7-19-35(34)31-47(42)53)48-32-49(56-52(55-48)33-16-4-3-5-17-33)41-25-14-23-39-38-22-10-13-28-45(38)54(51(39)41)43-26-11-8-20-36(43)37-21-9-12-27-44(37)54/h3-32H,1-2H3
InChIKeyJISBTXCRKVSBTN-UHFFFAOYSA-N
MW712.90 g/mol
LogP13.28
Rot. Bonds3

About 4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-(9,9'-spirobi[fluorene]-1-yl)pyrimidine

4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-(9,9'-spirobi[fluorene]-1-yl)pyrimidine (PubChem CID 176794258) has the molecular formula C54H36N2 and a molecular weight of 712.90 g/mol. Its IUPAC name is 4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-(9,9'-spirobi[fluorene]-1-yl)pyrimidine.

Molecular Properties

Compound Name4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-(9,9'-spirobi[fluorene]-1-yl)pyrimidine
PubChem CID176794258
Molecular FormulaC54H36N2
Molecular Weight712.90 g/mol
Exact Mass712.29
IUPAC Name4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-(9,9'-spirobi[fluorene]-1-yl)pyrimidine
SMILESCC1(C)c2cc3ccccc3cc2-c2c(-c3cc(-c4cccc5c4C4(c6ccccc6-c6ccccc64)c4ccccc4-5)nc(-c4ccccc4)n3)cccc21
InChIInChI=1S/C54H36N2/c1-53(2)46-29-15-24-40(50(46)42-30-34-18-6-7-19-35(34)31-47(42)53)48-32-49(56-52(55-48)33-16-4-3-5-17-33)41-25-14-23-39-38-22-10-13-28-45(38)54(51(39)41)43-26-11-8-20-36(43)37-21-9-12-27-44(37)54/h3-32H,1-2H3
InChIKeyJISBTXCRKVSBTN-UHFFFAOYSA-N
XLogP13.28
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.90
LogP ≤ 513.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-6-(9,9'-spirobi[fluorene]-1-yl)pyrimidine
CID 176795253
4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-6-(9,9-diphenylfluoren-1-yl)-2-phenylpyrimidine
CID 176794588
4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-[6-(9,9'-spirobi[fluorene]-2-yl)naphthalen-2-yl]pyrimidine
CID 176793263
4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-[2-(9,9-diphenylfluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 176793536
4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-[2-(9,9-dimethylfluoren-3-yl)phenyl]-2-phenylpyrimidine
CID 176793199
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-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-(4-naphthalen-1-ylnaphthalen-1-yl)-2-phenylpyrimidine
CID 176795302
4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-[4-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 176793458
2-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-4,6-diphenylpyrimidine
CID 176794076
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-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]phenyl]-2,6-diphenylpyrimidine
CID 176793784

Frequently Asked Questions

What is the IUPAC name of 4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-(9,9'-spirobi[fluorene]-1-yl)pyrimidine?
The IUPAC name of 4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-(9,9'-spirobi[fluorene]-1-yl)pyrimidine (CID 176794258) is 4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-(9,9'-spirobi[fluorene]-1-yl)pyrimidine.
What is the SMILES notation for 4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-(9,9'-spirobi[fluorene]-1-yl)pyrimidine?
The canonical SMILES for 4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-(9,9'-spirobi[fluorene]-1-yl)pyrimidine is CC1(C)c2cc3ccccc3cc2-c2c(-c3cc(-c4cccc5c4C4(c6ccccc6-c6ccccc64)c4ccccc4-5)nc(-c4ccccc4)n3)cccc21.
What is the InChIKey of 4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-(9,9'-spirobi[fluorene]-1-yl)pyrimidine?
The InChIKey is JISBTXCRKVSBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36N2/c1-53(2)46-29-15-24-40(50(46)42-30-34-18-6-7-19-35(34)31-47(42)53)48-32-49(56-52(55-48)33-16-4-3-5-17-33)41-25-14-23-39-38-22-10-13-28-45(38)54(51(39)41)43-26-11-8-20-36(43)37-21-9-12-27-44(37)54/h3-32H,1-2H3.
What are the key properties of 4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-(9,9'-spirobi[fluorene]-1-yl)pyrimidine?
4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-(9,9'-spirobi[fluorene]-1-yl)pyrimidine has a molecular weight of 712.90 g/mol, XLogP of 13.28, 3 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)-2-phenyl-6-(9,9'-spirobi[fluorene]-1-yl)pyrimidine is sourced from PubChem (CID 176794258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).