4,6-bis[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenylpyrimidine;4-(4-dibenzothiophen-2-ylphenyl)-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine;4-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-6-(4-phenanthren-9-ylphenyl)-2-phenylpyrimidine

C167H104N6S6 — CID 160804345

About 4,6-bis[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenylpyrimidine;4-(4-dibenzothiophen-2-ylphenyl)-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine;4-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-6-(4-phenanthren-9-ylphenyl)-2-phenylpyrimidine

4,6-bis[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenylpyrimidine;4-(4-dibenzothiophen-2-ylphenyl)-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine;4-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-6-(4-phenanthren-9-ylphenyl)-2-phenylpyrimidine (PubChem CID 160804345) has the molecular formula C167H104N6S6 and a molecular weight of 2387.11 g/mol. Its IUPAC name is 4,6-bis[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenylpyrimidine;4-(4-dibenzothiophen-2-ylphenyl)-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine;4-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-6-(4-phenanthren-9-ylphenyl)-2-phenylpyrimidine.

Molecular Properties

• Compound Name: 4,6-bis[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenylpyrimidine;4-(4-dibenzothiophen-2-ylphenyl)-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine;4-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-6-(4-phenanthren-9-ylphenyl)-2-phenylpyrimidine
• PubChem CID: 160804345
• Molecular Formula: C167H104N6S6
• Molecular Weight: 2387.11 g/mol
• Exact Mass: 2384.66
• IUPAC Name: 4,6-bis[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenylpyrimidine;4-(4-dibenzothiophen-2-ylphenyl)-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine;4-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-6-(4-phenanthren-9-ylphenyl)-2-phenylpyrimidine
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3cc(-c4ccc(-c5ccc6sc7ccccc7c6c5)cc4)nc(-c4ccccc4)n3)cc21.c1ccc(-c2nc(-c3cc(-c4ccc5sc6ccccc6c5c4)cc(-c4ccc5sc6ccccc6c5c4)c3)cc(-c3cc(-c4ccc5sc6ccccc6c5c4)cc(-c4ccc5sc6ccccc6c5c4)c3)n2)cc1.c1ccc(-c2nc(-c3ccc(-c4ccc(-c5ccc6sc7ccccc7c6c5)cc4)cc3)cc(-c3ccc(-c4cc5ccccc5c5ccccc45)cc3)n2)cc1
• InChI: InChI=1S/C70H40N2S4.C54H34N2S.C43H30N2S/c1-2-12-41(13-3-1)70-71-60(50-32-46(42-22-26-66-56(36-42)52-14-4-8-18-62(52)73-66)30-47(33-50)43-23-27-67-57(37-43)53-15-5-9-19-63(53)74-67)40-61(72-70)51-34-48(44-24-28-68-58(38-44)54-16-6-10-20-64(54)75-68)31-49(35-51)45-25-29-69-59(39-45)55-17-7-11-21-65(55)76-69;1-2-10-41(11-3-1)54-55-50(34-51(56-54)40-28-24-38(25-29-40)48-33-43-12-4-5-13-44(43)45-14-6-7-15-46(45)48)39-26-22-36(23-27-39)35-18-20-37(21-19-35)42-30-31-53-49(32-42)47-16-8-9-17-52(47)57-53;1-43(2)36-14-8-6-12-32(36)33-22-20-31(25-37(33)43)39-26-38(44-42(45-39)29-10-4-3-5-11-29)28-18-16-27(17-19-28)30-21-23-41-35(24-30)34-13-7-9-15-40(34)46-41/h1-40H;1-34H;3-26H,1-2H3
• InChIKey: SDMLECBNUYGKOJ-UHFFFAOYSA-N
• XLogP: 48.59
• TPSA: 77.34 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2387.11
LogP ≤ 5	48.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,6-bis[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenylpyrimidine;4-(4-dibenzothiophen-2-ylphenyl)-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine;4-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-6-(4-phenanthren-9-ylphenyl)-2-phenylpyrimidine?

The IUPAC name of 4,6-bis[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenylpyrimidine;4-(4-dibenzothiophen-2-ylphenyl)-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine;4-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-6-(4-phenanthren-9-ylphenyl)-2-phenylpyrimidine (CID 160804345) is 4,6-bis[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenylpyrimidine;4-(4-dibenzothiophen-2-ylphenyl)-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine;4-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-6-(4-phenanthren-9-ylphenyl)-2-phenylpyrimidine.

What is the SMILES notation for 4,6-bis[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenylpyrimidine;4-(4-dibenzothiophen-2-ylphenyl)-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine;4-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-6-(4-phenanthren-9-ylphenyl)-2-phenylpyrimidine?

The canonical SMILES for 4,6-bis[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenylpyrimidine;4-(4-dibenzothiophen-2-ylphenyl)-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine;4-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-6-(4-phenanthren-9-ylphenyl)-2-phenylpyrimidine is CC1(C)c2ccccc2-c2ccc(-c3cc(-c4ccc(-c5ccc6sc7ccccc7c6c5)cc4)nc(-c4ccccc4)n3)cc21.c1ccc(-c2nc(-c3cc(-c4ccc5sc6ccccc6c5c4)cc(-c4ccc5sc6ccccc6c5c4)c3)cc(-c3cc(-c4ccc5sc6ccccc6c5c4)cc(-c4ccc5sc6ccccc6c5c4)c3)n2)cc1.c1ccc(-c2nc(-c3ccc(-c4ccc(-c5ccc6sc7ccccc7c6c5)cc4)cc3)cc(-c3ccc(-c4cc5ccccc5c5ccccc45)cc3)n2)cc1.

What is the InChIKey of 4,6-bis[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenylpyrimidine;4-(4-dibenzothiophen-2-ylphenyl)-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine;4-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-6-(4-phenanthren-9-ylphenyl)-2-phenylpyrimidine?

The InChIKey is SDMLECBNUYGKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H40N2S4.C54H34N2S.C43H30N2S/c1-2-12-41(13-3-1)70-71-60(50-32-46(42-22-26-66-56(36-42)52-14-4-8-18-62(52)73-66)30-47(33-50)43-23-27-67-57(37-43)53-15-5-9-19-63(53)74-67)40-61(72-70)51-34-48(44-24-28-68-58(38-44)54-16-6-10-20-64(54)75-68)31-49(35-51)45-25-29-69-59(39-45)55-17-7-11-21-65(55)76-69;1-2-10-41(11-3-1)54-55-50(34-51(56-54)40-28-24-38(25-29-40)48-33-43-12-4-5-13-44(43)45-14-6-7-15-46(45)48)39-26-22-36(23-27-39)35-18-20-37(21-19-35)42-30-31-53-49(32-42)47-16-8-9-17-52(47)57-53;1-43(2)36-14-8-6-12-32(36)33-22-20-31(25-37(33)43)39-26-38(44-42(45-39)29-10-4-3-5-11-29)28-18-16-27(17-19-28)30-21-23-41-35(24-30)34-13-7-9-15-40(34)46-41/h1-40H;1-34H;3-26H,1-2H3.

What are the key properties of 4,6-bis[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenylpyrimidine;4-(4-dibenzothiophen-2-ylphenyl)-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine;4-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-6-(4-phenanthren-9-ylphenyl)-2-phenylpyrimidine?

4,6-bis[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenylpyrimidine;4-(4-dibenzothiophen-2-ylphenyl)-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine;4-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-6-(4-phenanthren-9-ylphenyl)-2-phenylpyrimidine has a molecular weight of 2387.11 g/mol, XLogP of 48.59, 17 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4,6-bis[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenylpyrimidine;4-(4-dibenzothiophen-2-ylphenyl)-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine;4-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-6-(4-phenanthren-9-ylphenyl)-2-phenylpyrimidine is sourced from PubChem (CID 160804345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).