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

C64H44N2 — CID 176794588

IUPAC4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-6-(9,9-diphenylfluoren-1-yl)-2-phenylpyrimidine
SMILESCC1(C)c2cc3ccccc3cc2-c2c(-c3ccc(-c4cc(-c5cccc6c5C(c5ccccc5)(c5ccccc5)c5ccccc5-6)nc(-c5ccccc5)n4)c4ccccc34)cccc21
InChIInChI=1S/C64H44N2/c1-63(2)56-35-19-31-51(60(56)54-38-42-22-12-13-23-43(42)39-57(54)63)48-36-37-50(47-29-15-14-28-46(47)48)58-40-59(66-62(65-58)41-20-6-3-7-21-41)53-33-18-32-52-49-30-16-17-34-55(49)64(61(52)53,44-24-8-4-9-25-44)45-26-10-5-11-27-45/h3-40H,1-2H3
InChIKeyHACYUWCMRKTNDM-UHFFFAOYSA-N
MW841.07 g/mol
LogP16.12
Rot. Bonds6

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

4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-6-(9,9-diphenylfluoren-1-yl)-2-phenylpyrimidine (PubChem CID 176794588) has the molecular formula C64H44N2 and a molecular weight of 841.07 g/mol. Its IUPAC name is 4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-6-(9,9-diphenylfluoren-1-yl)-2-phenylpyrimidine.

Molecular Properties

Compound Name4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-6-(9,9-diphenylfluoren-1-yl)-2-phenylpyrimidine
PubChem CID176794588
Molecular FormulaC64H44N2
Molecular Weight841.07 g/mol
Exact Mass840.35
IUPAC Name4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-6-(9,9-diphenylfluoren-1-yl)-2-phenylpyrimidine
SMILESCC1(C)c2cc3ccccc3cc2-c2c(-c3ccc(-c4cc(-c5cccc6c5C(c5ccccc5)(c5ccccc5)c5ccccc5-6)nc(-c5ccccc5)n4)c4ccccc34)cccc21
InChIInChI=1S/C64H44N2/c1-63(2)56-35-19-31-51(60(56)54-38-42-22-12-13-23-43(42)39-57(54)63)48-36-37-50(47-29-15-14-28-46(47)48)58-40-59(66-62(65-58)41-20-6-3-7-21-41)53-33-18-32-52-49-30-16-17-34-55(49)64(61(52)53,44-24-8-4-9-25-44)45-26-10-5-11-27-45/h3-40H,1-2H3
InChIKeyHACYUWCMRKTNDM-UHFFFAOYSA-N
XLogP16.12
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.07
LogP ≤ 516.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-(9,9'-spirobi[fluorene]-1-yl)pyrimidine
CID 176794258
4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-[4-(9-methyl-9-phenylfluoren-1-yl)naphthalen-1-yl]-2-phenylpyrimidine
CID 176794046
4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-(4-naphthalen-1-ylnaphthalen-1-yl)-2-phenylpyrimidine
CID 176795302
4-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-6-[2-(9,9-diphenylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 176794472
4-[2-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]phenyl]-2-phenyl-6-(2-phenylphenyl)pyrimidine
CID 176794007
4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-6-naphthalen-2-yl-2-phenylpyrimidine
CID 176793652
4-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-6-(9,9'-spirobi[fluorene]-1-yl)pyrimidine
CID 176795253
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)-6-[2-(9,9-diphenylfluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 176793536
4-[4-(9,9-dimethylfluoren-4-yl)naphthalen-1-yl]-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine
CID 168777628
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-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-phenyl-6-pyridin-4-ylpyrimidine
CID 176795380

Frequently Asked Questions

What is the IUPAC name of 4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-6-(9,9-diphenylfluoren-1-yl)-2-phenylpyrimidine?
The IUPAC name of 4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-6-(9,9-diphenylfluoren-1-yl)-2-phenylpyrimidine (CID 176794588) is 4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-6-(9,9-diphenylfluoren-1-yl)-2-phenylpyrimidine.
What is the SMILES notation for 4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-6-(9,9-diphenylfluoren-1-yl)-2-phenylpyrimidine?
The canonical SMILES for 4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-6-(9,9-diphenylfluoren-1-yl)-2-phenylpyrimidine is CC1(C)c2cc3ccccc3cc2-c2c(-c3ccc(-c4cc(-c5cccc6c5C(c5ccccc5)(c5ccccc5)c5ccccc5-6)nc(-c5ccccc5)n4)c4ccccc34)cccc21.
What is the InChIKey of 4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-6-(9,9-diphenylfluoren-1-yl)-2-phenylpyrimidine?
The InChIKey is HACYUWCMRKTNDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H44N2/c1-63(2)56-35-19-31-51(60(56)54-38-42-22-12-13-23-43(42)39-57(54)63)48-36-37-50(47-29-15-14-28-46(47)48)58-40-59(66-62(65-58)41-20-6-3-7-21-41)53-33-18-32-52-49-30-16-17-34-55(49)64(61(52)53,44-24-8-4-9-25-44)45-26-10-5-11-27-45/h3-40H,1-2H3.
What are the key properties of 4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-6-(9,9-diphenylfluoren-1-yl)-2-phenylpyrimidine?
4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-6-(9,9-diphenylfluoren-1-yl)-2-phenylpyrimidine has a molecular weight of 841.07 g/mol, XLogP of 16.12, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-6-(9,9-diphenylfluoren-1-yl)-2-phenylpyrimidine is sourced from PubChem (CID 176794588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).