4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-(2-phenanthren-4-ylphenyl)-2-phenylpyrimidine

C49H34N2 — CID 176795010

IUPAC4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-(2-phenanthren-4-ylphenyl)-2-phenylpyrimidine
SMILESCC1(C)c2cc3ccccc3cc2-c2c(-c3cc(-c4ccccc4-c4cccc5ccc6ccccc6c45)nc(-c4ccccc4)n3)cccc21
InChIInChI=1S/C49H34N2/c1-49(2)42-25-13-24-40(47(42)41-28-34-17-6-7-18-35(34)29-43(41)49)45-30-44(50-48(51-45)33-15-4-3-5-16-33)38-22-11-10-21-37(38)39-23-12-19-32-27-26-31-14-8-9-20-36(31)46(32)39/h3-30H,1-2H3
InChIKeyVEABDRARPGLXEG-UHFFFAOYSA-N
MW650.83 g/mol
LogP12.91
Rot. Bonds4

About 4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-(2-phenanthren-4-ylphenyl)-2-phenylpyrimidine

4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-(2-phenanthren-4-ylphenyl)-2-phenylpyrimidine (PubChem CID 176795010) has the molecular formula C49H34N2 and a molecular weight of 650.83 g/mol. Its IUPAC name is 4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-(2-phenanthren-4-ylphenyl)-2-phenylpyrimidine.

Molecular Properties

Compound Name4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-(2-phenanthren-4-ylphenyl)-2-phenylpyrimidine
PubChem CID176795010
Molecular FormulaC49H34N2
Molecular Weight650.83 g/mol
Exact Mass650.27
IUPAC Name4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-(2-phenanthren-4-ylphenyl)-2-phenylpyrimidine
SMILESCC1(C)c2cc3ccccc3cc2-c2c(-c3cc(-c4ccccc4-c4cccc5ccc6ccccc6c45)nc(-c4ccccc4)n3)cccc21
InChIInChI=1S/C49H34N2/c1-49(2)42-25-13-24-40(47(42)41-28-34-17-6-7-18-35(34)29-43(41)49)45-30-44(50-48(51-45)33-15-4-3-5-16-33)38-22-11-10-21-37(38)39-23-12-19-32-27-26-31-14-8-9-20-36(31)46(32)39/h3-30H,1-2H3
InChIKeyVEABDRARPGLXEG-UHFFFAOYSA-N
XLogP12.91
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.83
LogP ≤ 512.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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-[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)-6-[2-(9,9-diphenylfluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 176793536
4-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-6-naphthalen-2-yl-2-phenylpyrimidine
CID 176793512
4-[2-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]phenyl]-2-phenyl-6-[2-(4-phenylphenyl)phenyl]pyrimidine
CID 176795039
4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-[4-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 176793458
4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-6-(2-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-2-phenylpyrimidine
CID 176795080
4-dibenzothiophen-1-yl-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine
CID 176794001
4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-(6-triphenylen-2-ylnaphthalen-2-yl)pyrimidine
CID 176794659
4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-(4-naphtho[2,1-b][1]benzofuran-10-ylphenyl)-2-phenylpyrimidine
CID 176795349
4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-(6-naphtho[2,1-b][1]benzofuran-10-ylnaphthalen-2-yl)-2-phenylpyrimidine
CID 176795030

Frequently Asked Questions

What is the IUPAC name of 4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-(2-phenanthren-4-ylphenyl)-2-phenylpyrimidine?
The IUPAC name of 4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-(2-phenanthren-4-ylphenyl)-2-phenylpyrimidine (CID 176795010) is 4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-(2-phenanthren-4-ylphenyl)-2-phenylpyrimidine.
What is the SMILES notation for 4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-(2-phenanthren-4-ylphenyl)-2-phenylpyrimidine?
The canonical SMILES for 4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-(2-phenanthren-4-ylphenyl)-2-phenylpyrimidine is CC1(C)c2cc3ccccc3cc2-c2c(-c3cc(-c4ccccc4-c4cccc5ccc6ccccc6c45)nc(-c4ccccc4)n3)cccc21.
What is the InChIKey of 4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-(2-phenanthren-4-ylphenyl)-2-phenylpyrimidine?
The InChIKey is VEABDRARPGLXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H34N2/c1-49(2)42-25-13-24-40(47(42)41-28-34-17-6-7-18-35(34)29-43(41)49)45-30-44(50-48(51-45)33-15-4-3-5-16-33)38-22-11-10-21-37(38)39-23-12-19-32-27-26-31-14-8-9-20-36(31)46(32)39/h3-30H,1-2H3.
What are the key properties of 4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-(2-phenanthren-4-ylphenyl)-2-phenylpyrimidine?
4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-(2-phenanthren-4-ylphenyl)-2-phenylpyrimidine has a molecular weight of 650.83 g/mol, XLogP of 12.91, 4 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-(2-phenanthren-4-ylphenyl)-2-phenylpyrimidine is sourced from PubChem (CID 176795010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).