4-[4-[4-(11,11-dimethylbenzo[a]fluoren-7-yl)phenyl]naphthalen-1-yl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine

C56H39N3 — CID 168776985

IUPAC4-[4-[4-(11,11-dimethylbenzo[a]fluoren-7-yl)phenyl]naphthalen-1-yl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
SMILESCC1(C)c2cccc(-c3ccc(-c4ccc(-c5cc(-c6ccc(-c7cccnc7)cc6)nc(-c6ccccc6)n5)c5ccccc45)cc3)c2-c2ccc3ccccc3c21
InChIInChI=1S/C56H39N3/c1-56(2)50-20-10-19-44(53(50)49-30-29-37-12-6-7-16-45(37)54(49)56)39-25-23-38(24-26-39)43-31-32-48(47-18-9-8-17-46(43)47)52-34-51(58-55(59-52)41-13-4-3-5-14-41)40-27-21-36(22-28-40)42-15-11-33-57-35-42/h3-35H,1-2H3
InChIKeyJYOYZTNQDCEFGK-UHFFFAOYSA-N
MW753.95 g/mol
LogP14.49
Rot. Bonds6

About 4-[4-[4-(11,11-dimethylbenzo[a]fluoren-7-yl)phenyl]naphthalen-1-yl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine

4-[4-[4-(11,11-dimethylbenzo[a]fluoren-7-yl)phenyl]naphthalen-1-yl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine (PubChem CID 168776985) has the molecular formula C56H39N3 and a molecular weight of 753.95 g/mol. Its IUPAC name is 4-[4-[4-(11,11-dimethylbenzo[a]fluoren-7-yl)phenyl]naphthalen-1-yl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine.

Molecular Properties

Compound Name4-[4-[4-(11,11-dimethylbenzo[a]fluoren-7-yl)phenyl]naphthalen-1-yl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
PubChem CID168776985
Molecular FormulaC56H39N3
Molecular Weight753.95 g/mol
Exact Mass753.31
IUPAC Name4-[4-[4-(11,11-dimethylbenzo[a]fluoren-7-yl)phenyl]naphthalen-1-yl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
SMILESCC1(C)c2cccc(-c3ccc(-c4ccc(-c5cc(-c6ccc(-c7cccnc7)cc6)nc(-c6ccccc6)n5)c5ccccc45)cc3)c2-c2ccc3ccccc3c21
InChIInChI=1S/C56H39N3/c1-56(2)50-20-10-19-44(53(50)49-30-29-37-12-6-7-16-45(37)54(49)56)39-25-23-38(24-26-39)43-31-32-48(47-18-9-8-17-46(43)47)52-34-51(58-55(59-52)41-13-4-3-5-14-41)40-27-21-36(22-28-40)42-15-11-33-57-35-42/h3-35H,1-2H3
InChIKeyJYOYZTNQDCEFGK-UHFFFAOYSA-N
XLogP14.49
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.95
LogP ≤ 514.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-[4-(11,11-dimethylbenzo[a]fluoren-7-yl)naphthalen-1-yl]naphthalen-1-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 168777372
4-[4-(11,11-dimethylbenzo[a]fluoren-8-yl)naphthalen-1-yl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 168776871
4-[4-[4-(7,7-dimethylbenzo[c]fluoren-11-yl)naphthalen-1-yl]naphthalen-1-yl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 168779314
4-[4-[3-(11,11-dimethylbenzo[a]fluoren-7-yl)phenyl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 167344555
4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-[4-(4-pyridin-3-ylphenyl)naphthalen-1-yl]pyrimidine
CID 176794287
4-[4-(11,11-dimethylbenzo[a]fluoren-7-yl)phenyl]-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine
CID 146632009
4-(11,11-dimethylbenzo[a]fluoren-8-yl)-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine;4-(9,9-dimethylfluoren-4-yl)-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine;4-phenyl-2-(4-pyridin-3-ylphenyl)-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine
CID 158606236
4-[3-[3-(11,11-dimethylbenzo[a]fluoren-9-yl)phenyl]phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 146632378
4-(11,11-dimethylbenzo[a]fluoren-9-yl)-2-(4-phenylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine;4-(7,7-dimethylbenzo[g]fluoren-9-yl)-2-(4-phenylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine;4-(9,9-dimethylfluoren-3-yl)-2-(4-phenylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 157173737
4-[3-[3-(11,11-dimethylbenzo[a]fluoren-8-yl)phenyl]phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine;4-[3-[3-(7,7-dimethylbenzo[c]fluoren-10-yl)phenyl]phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 161311326
4-(7,7-dimethylbenzo[g]fluoren-9-yl)-2-(4-phenylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 146632843
4-(7,7-dimethylbenzo[g]fluoren-9-yl)-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine
CID 146632850

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(11,11-dimethylbenzo[a]fluoren-7-yl)phenyl]naphthalen-1-yl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine?
The IUPAC name of 4-[4-[4-(11,11-dimethylbenzo[a]fluoren-7-yl)phenyl]naphthalen-1-yl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine (CID 168776985) is 4-[4-[4-(11,11-dimethylbenzo[a]fluoren-7-yl)phenyl]naphthalen-1-yl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine.
What is the SMILES notation for 4-[4-[4-(11,11-dimethylbenzo[a]fluoren-7-yl)phenyl]naphthalen-1-yl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine?
The canonical SMILES for 4-[4-[4-(11,11-dimethylbenzo[a]fluoren-7-yl)phenyl]naphthalen-1-yl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine is CC1(C)c2cccc(-c3ccc(-c4ccc(-c5cc(-c6ccc(-c7cccnc7)cc6)nc(-c6ccccc6)n5)c5ccccc45)cc3)c2-c2ccc3ccccc3c21.
What is the InChIKey of 4-[4-[4-(11,11-dimethylbenzo[a]fluoren-7-yl)phenyl]naphthalen-1-yl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine?
The InChIKey is JYOYZTNQDCEFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H39N3/c1-56(2)50-20-10-19-44(53(50)49-30-29-37-12-6-7-16-45(37)54(49)56)39-25-23-38(24-26-39)43-31-32-48(47-18-9-8-17-46(43)47)52-34-51(58-55(59-52)41-13-4-3-5-14-41)40-27-21-36(22-28-40)42-15-11-33-57-35-42/h3-35H,1-2H3.
What are the key properties of 4-[4-[4-(11,11-dimethylbenzo[a]fluoren-7-yl)phenyl]naphthalen-1-yl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine?
4-[4-[4-(11,11-dimethylbenzo[a]fluoren-7-yl)phenyl]naphthalen-1-yl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine has a molecular weight of 753.95 g/mol, XLogP of 14.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(11,11-dimethylbenzo[a]fluoren-7-yl)phenyl]naphthalen-1-yl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine is sourced from PubChem (CID 168776985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).