4-[4-(4-dibenzofuran-1-ylphenyl)phenyl]-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine;4-[4-(4-dibenzofuran-2-ylphenyl)phenyl]-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine;4-[4-(4-dibenzofuran-3-ylphenyl)phenyl]-6-(4-phenanthren-9-ylphenyl)-2-phenylpyrimidine

C152H102N6O3 — CID 157195683

About 4-[4-(4-dibenzofuran-1-ylphenyl)phenyl]-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine;4-[4-(4-dibenzofuran-2-ylphenyl)phenyl]-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine;4-[4-(4-dibenzofuran-3-ylphenyl)phenyl]-6-(4-phenanthren-9-ylphenyl)-2-phenylpyrimidine

4-[4-(4-dibenzofuran-1-ylphenyl)phenyl]-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine;4-[4-(4-dibenzofuran-2-ylphenyl)phenyl]-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine;4-[4-(4-dibenzofuran-3-ylphenyl)phenyl]-6-(4-phenanthren-9-ylphenyl)-2-phenylpyrimidine (PubChem CID 157195683) has the molecular formula C152H102N6O3 and a molecular weight of 2060.53 g/mol. Its IUPAC name is 4-[4-(4-dibenzofuran-1-ylphenyl)phenyl]-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine;4-[4-(4-dibenzofuran-2-ylphenyl)phenyl]-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine;4-[4-(4-dibenzofuran-3-ylphenyl)phenyl]-6-(4-phenanthren-9-ylphenyl)-2-phenylpyrimidine.

Molecular Properties

• Compound Name: 4-[4-(4-dibenzofuran-1-ylphenyl)phenyl]-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine;4-[4-(4-dibenzofuran-2-ylphenyl)phenyl]-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine;4-[4-(4-dibenzofuran-3-ylphenyl)phenyl]-6-(4-phenanthren-9-ylphenyl)-2-phenylpyrimidine
• PubChem CID: 157195683
• Molecular Formula: C152H102N6O3
• Molecular Weight: 2060.53 g/mol
• Exact Mass: 2058.80
• IUPAC Name: 4-[4-(4-dibenzofuran-1-ylphenyl)phenyl]-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine;4-[4-(4-dibenzofuran-2-ylphenyl)phenyl]-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine;4-[4-(4-dibenzofuran-3-ylphenyl)phenyl]-6-(4-phenanthren-9-ylphenyl)-2-phenylpyrimidine
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3cc(-c4ccc(-c5ccc(-c6ccc7oc8ccccc8c7c6)cc5)cc4)nc(-c4ccccc4)n3)cc21.CC1(C)c2ccccc2-c2ccc(-c3cc(-c4ccc(-c5ccc(-c6cccc7oc8ccccc8c67)cc5)cc4)nc(-c4ccccc4)n3)cc21.c1ccc(-c2nc(-c3ccc(-c4ccc(-c5ccc6c(c5)oc5ccccc56)cc4)cc3)cc(-c3ccc(-c4cc5ccccc5c5ccccc45)cc3)n2)cc1
• InChI: InChI=1S/C54H34N2O.2C49H34N2O/c1-2-10-41(11-3-1)54-55-50(34-51(56-54)40-28-24-38(25-29-40)49-32-43-12-4-5-13-44(43)45-14-6-7-15-46(45)49)39-26-22-36(23-27-39)35-18-20-37(21-19-35)42-30-31-48-47-16-8-9-17-52(47)57-53(48)33-42;1-49(2)41-16-8-6-13-38(41)39-28-27-36(29-42(39)49)44-30-43(50-48(51-44)35-11-4-3-5-12-35)34-25-21-32(22-26-34)31-19-23-33(24-20-31)37-15-10-18-46-47(37)40-14-7-9-17-45(40)52-46;1-49(2)42-14-8-6-12-38(42)39-26-24-37(29-43(39)49)45-30-44(50-48(51-45)35-10-4-3-5-11-35)34-22-20-32(21-23-34)31-16-18-33(19-17-31)36-25-27-47-41(28-36)40-13-7-9-15-46(40)52-47/h1-34H;2*3-30H,1-2H3
• InChIKey: AQFLGWAJQMKXLU-UHFFFAOYSA-N
• XLogP: 40.72
• TPSA: 116.76 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2060.53
LogP ≤ 5	40.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-dibenzofuran-1-ylphenyl)phenyl]-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine;4-[4-(4-dibenzofuran-2-ylphenyl)phenyl]-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine;4-[4-(4-dibenzofuran-3-ylphenyl)phenyl]-6-(4-phenanthren-9-ylphenyl)-2-phenylpyrimidine?

The IUPAC name of 4-[4-(4-dibenzofuran-1-ylphenyl)phenyl]-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine;4-[4-(4-dibenzofuran-2-ylphenyl)phenyl]-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine;4-[4-(4-dibenzofuran-3-ylphenyl)phenyl]-6-(4-phenanthren-9-ylphenyl)-2-phenylpyrimidine (CID 157195683) is 4-[4-(4-dibenzofuran-1-ylphenyl)phenyl]-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine;4-[4-(4-dibenzofuran-2-ylphenyl)phenyl]-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine;4-[4-(4-dibenzofuran-3-ylphenyl)phenyl]-6-(4-phenanthren-9-ylphenyl)-2-phenylpyrimidine.

What is the SMILES notation for 4-[4-(4-dibenzofuran-1-ylphenyl)phenyl]-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine;4-[4-(4-dibenzofuran-2-ylphenyl)phenyl]-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine;4-[4-(4-dibenzofuran-3-ylphenyl)phenyl]-6-(4-phenanthren-9-ylphenyl)-2-phenylpyrimidine?

The canonical SMILES for 4-[4-(4-dibenzofuran-1-ylphenyl)phenyl]-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine;4-[4-(4-dibenzofuran-2-ylphenyl)phenyl]-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine;4-[4-(4-dibenzofuran-3-ylphenyl)phenyl]-6-(4-phenanthren-9-ylphenyl)-2-phenylpyrimidine is CC1(C)c2ccccc2-c2ccc(-c3cc(-c4ccc(-c5ccc(-c6ccc7oc8ccccc8c7c6)cc5)cc4)nc(-c4ccccc4)n3)cc21.CC1(C)c2ccccc2-c2ccc(-c3cc(-c4ccc(-c5ccc(-c6cccc7oc8ccccc8c67)cc5)cc4)nc(-c4ccccc4)n3)cc21.c1ccc(-c2nc(-c3ccc(-c4ccc(-c5ccc6c(c5)oc5ccccc56)cc4)cc3)cc(-c3ccc(-c4cc5ccccc5c5ccccc45)cc3)n2)cc1.

What is the InChIKey of 4-[4-(4-dibenzofuran-1-ylphenyl)phenyl]-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine;4-[4-(4-dibenzofuran-2-ylphenyl)phenyl]-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine;4-[4-(4-dibenzofuran-3-ylphenyl)phenyl]-6-(4-phenanthren-9-ylphenyl)-2-phenylpyrimidine?

The InChIKey is AQFLGWAJQMKXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H34N2O.2C49H34N2O/c1-2-10-41(11-3-1)54-55-50(34-51(56-54)40-28-24-38(25-29-40)49-32-43-12-4-5-13-44(43)45-14-6-7-15-46(45)49)39-26-22-36(23-27-39)35-18-20-37(21-19-35)42-30-31-48-47-16-8-9-17-52(47)57-53(48)33-42;1-49(2)41-16-8-6-13-38(41)39-28-27-36(29-42(39)49)44-30-43(50-48(51-44)35-11-4-3-5-12-35)34-25-21-32(22-26-34)31-19-23-33(24-20-31)37-15-10-18-46-47(37)40-14-7-9-17-45(40)52-46;1-49(2)42-14-8-6-12-38(42)39-26-24-37(29-43(39)49)45-30-44(50-48(51-45)35-10-4-3-5-11-35)34-22-20-32(21-23-34)31-16-18-33(19-17-31)36-25-27-47-41(28-36)40-13-7-9-15-46(40)52-47/h1-34H;2*3-30H,1-2H3.

What are the key properties of 4-[4-(4-dibenzofuran-1-ylphenyl)phenyl]-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine;4-[4-(4-dibenzofuran-2-ylphenyl)phenyl]-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine;4-[4-(4-dibenzofuran-3-ylphenyl)phenyl]-6-(4-phenanthren-9-ylphenyl)-2-phenylpyrimidine?

4-[4-(4-dibenzofuran-1-ylphenyl)phenyl]-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine;4-[4-(4-dibenzofuran-2-ylphenyl)phenyl]-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine;4-[4-(4-dibenzofuran-3-ylphenyl)phenyl]-6-(4-phenanthren-9-ylphenyl)-2-phenylpyrimidine has a molecular weight of 2060.53 g/mol, XLogP of 40.72, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4-dibenzofuran-1-ylphenyl)phenyl]-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine;4-[4-(4-dibenzofuran-2-ylphenyl)phenyl]-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine;4-[4-(4-dibenzofuran-3-ylphenyl)phenyl]-6-(4-phenanthren-9-ylphenyl)-2-phenylpyrimidine is sourced from PubChem (CID 157195683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).