4-(4-dibenzofuran-2-ylphenyl)-6-(9,9-diphenylfluoren-2-yl)-2-phenanthren-9-ylpyrimidine

C61H38N2O — CID 171603274

IUPAC4-(4-dibenzofuran-2-ylphenyl)-6-(9,9-diphenylfluoren-2-yl)-2-phenanthren-9-ylpyrimidine
SMILESc1ccc(C2(c3ccccc3)c3ccccc3-c3ccc(-c4cc(-c5ccc(-c6ccc7oc8ccccc8c7c6)cc5)nc(-c5cc6ccccc6c6ccccc56)n4)cc32)cc1
InChIInChI=1S/C61H38N2O/c1-3-16-44(17-4-1)61(45-18-5-2-6-19-45)54-25-13-11-23-49(54)50-33-31-43(37-55(50)61)57-38-56(62-60(63-57)53-36-42-15-7-8-20-46(42)47-21-9-10-22-48(47)53)40-29-27-39(28-30-40)41-32-34-59-52(35-41)51-24-12-14-26-58(51)64-59/h1-38H
InChIKeyAIWYEXPGLABFIL-UHFFFAOYSA-N
MW814.99 g/mol
LogP15.71
Rot. Bonds6

About 4-(4-dibenzofuran-2-ylphenyl)-6-(9,9-diphenylfluoren-2-yl)-2-phenanthren-9-ylpyrimidine

4-(4-dibenzofuran-2-ylphenyl)-6-(9,9-diphenylfluoren-2-yl)-2-phenanthren-9-ylpyrimidine (PubChem CID 171603274) has the molecular formula C61H38N2O and a molecular weight of 814.99 g/mol. Its IUPAC name is 4-(4-dibenzofuran-2-ylphenyl)-6-(9,9-diphenylfluoren-2-yl)-2-phenanthren-9-ylpyrimidine.

Molecular Properties

Compound Name4-(4-dibenzofuran-2-ylphenyl)-6-(9,9-diphenylfluoren-2-yl)-2-phenanthren-9-ylpyrimidine
PubChem CID171603274
Molecular FormulaC61H38N2O
Molecular Weight814.99 g/mol
Exact Mass814.30
IUPAC Name4-(4-dibenzofuran-2-ylphenyl)-6-(9,9-diphenylfluoren-2-yl)-2-phenanthren-9-ylpyrimidine
SMILESc1ccc(C2(c3ccccc3)c3ccccc3-c3ccc(-c4cc(-c5ccc(-c6ccc7oc8ccccc8c7c6)cc5)nc(-c5cc6ccccc6c6ccccc56)n4)cc32)cc1
InChIInChI=1S/C61H38N2O/c1-3-16-44(17-4-1)61(45-18-5-2-6-19-45)54-25-13-11-23-49(54)50-33-31-43(37-55(50)61)57-38-56(62-60(63-57)53-36-42-15-7-8-20-46(42)47-21-9-10-22-48(47)53)40-29-27-39(28-30-40)41-32-34-59-52(35-41)51-24-12-14-26-58(51)64-59/h1-38H
InChIKeyAIWYEXPGLABFIL-UHFFFAOYSA-N
XLogP15.71
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.99
LogP ≤ 515.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-(4-dibenzofuran-2-ylphenyl)-6-(9,9-diphenylfluoren-2-yl)-2-(3-phenylphenyl)pyrimidine
CID 171603049
4-(3-dibenzofuran-2-ylphenyl)-6-(9,9-diphenylfluoren-2-yl)-2-naphthalen-2-ylpyrimidine
CID 171603263
4-[3-dibenzofuran-2-yl-5-[3-(9,9-diphenylfluoren-2-yl)phenyl]phenyl]-2,6-diphenylpyrimidine
CID 171584830
2-(3-dibenzofuran-4-ylphenyl)-4-(4-dibenzofuran-2-ylphenyl)-6-(9,9-diphenylfluoren-2-yl)pyrimidine
CID 171602818
4-(4-dibenzofuran-2-ylphenyl)-6-(9,9-diphenylfluoren-2-yl)-2-(3-pyridin-2-ylphenyl)pyrimidine
CID 171603571
4-(9,9-diphenylfluoren-2-yl)-6-[4-(7-fluorodibenzofuran-2-yl)phenyl]-2-phenylpyrimidine
CID 171603323
4-(2-dibenzofuran-2-ylphenyl)-6-[3-(9,9-diphenylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171603052
2-dibenzofuran-1-yl-4-dibenzofuran-2-yl-6-[8-[4-(9,9-diphenylfluoren-2-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
CID 166003091
4-(4-dibenzofuran-2-ylphenyl)-2-phenyl-6-[2-[4-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine
CID 171603028
4-(4-dibenzofuran-2-ylphenyl)-6-(9,9-diphenylfluoren-4-yl)-2-naphthalen-1-ylpyrimidine
CID 171603684
4-dibenzofuran-2-yl-2-[4-(9,9-diphenylfluoren-4-yl)naphthalen-1-yl]-6-phenylpyrimidine
CID 168779159
4-(3-dibenzofuran-3-ylphenyl)-6-(9,9-diphenylfluoren-2-yl)-2-naphthalen-1-ylpyrimidine
CID 171603325

Frequently Asked Questions

What is the IUPAC name of 4-(4-dibenzofuran-2-ylphenyl)-6-(9,9-diphenylfluoren-2-yl)-2-phenanthren-9-ylpyrimidine?
The IUPAC name of 4-(4-dibenzofuran-2-ylphenyl)-6-(9,9-diphenylfluoren-2-yl)-2-phenanthren-9-ylpyrimidine (CID 171603274) is 4-(4-dibenzofuran-2-ylphenyl)-6-(9,9-diphenylfluoren-2-yl)-2-phenanthren-9-ylpyrimidine.
What is the SMILES notation for 4-(4-dibenzofuran-2-ylphenyl)-6-(9,9-diphenylfluoren-2-yl)-2-phenanthren-9-ylpyrimidine?
The canonical SMILES for 4-(4-dibenzofuran-2-ylphenyl)-6-(9,9-diphenylfluoren-2-yl)-2-phenanthren-9-ylpyrimidine is c1ccc(C2(c3ccccc3)c3ccccc3-c3ccc(-c4cc(-c5ccc(-c6ccc7oc8ccccc8c7c6)cc5)nc(-c5cc6ccccc6c6ccccc56)n4)cc32)cc1.
What is the InChIKey of 4-(4-dibenzofuran-2-ylphenyl)-6-(9,9-diphenylfluoren-2-yl)-2-phenanthren-9-ylpyrimidine?
The InChIKey is AIWYEXPGLABFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H38N2O/c1-3-16-44(17-4-1)61(45-18-5-2-6-19-45)54-25-13-11-23-49(54)50-33-31-43(37-55(50)61)57-38-56(62-60(63-57)53-36-42-15-7-8-20-46(42)47-21-9-10-22-48(47)53)40-29-27-39(28-30-40)41-32-34-59-52(35-41)51-24-12-14-26-58(51)64-59/h1-38H.
What are the key properties of 4-(4-dibenzofuran-2-ylphenyl)-6-(9,9-diphenylfluoren-2-yl)-2-phenanthren-9-ylpyrimidine?
4-(4-dibenzofuran-2-ylphenyl)-6-(9,9-diphenylfluoren-2-yl)-2-phenanthren-9-ylpyrimidine has a molecular weight of 814.99 g/mol, XLogP of 15.71, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-dibenzofuran-2-ylphenyl)-6-(9,9-diphenylfluoren-2-yl)-2-phenanthren-9-ylpyrimidine is sourced from PubChem (CID 171603274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).