1-methyl-4-phenylbenzene;2-(4-naphthalen-1-ylphenyl)-5-(4-phenylphenyl)-4-(3-pyridin-3-ylphenyl)pyrimidine;4-[3-[6-(4-phenylphenyl)-2-(4-triphenylen-2-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline

C111H76N6 — CID 159251404

About 1-methyl-4-phenylbenzene;2-(4-naphthalen-1-ylphenyl)-5-(4-phenylphenyl)-4-(3-pyridin-3-ylphenyl)pyrimidine;4-[3-[6-(4-phenylphenyl)-2-(4-triphenylen-2-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline

1-methyl-4-phenylbenzene;2-(4-naphthalen-1-ylphenyl)-5-(4-phenylphenyl)-4-(3-pyridin-3-ylphenyl)pyrimidine;4-[3-[6-(4-phenylphenyl)-2-(4-triphenylen-2-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline (PubChem CID 159251404) has the molecular formula C111H76N6 and a molecular weight of 1493.87 g/mol. Its IUPAC name is 1-methyl-4-phenylbenzene;2-(4-naphthalen-1-ylphenyl)-5-(4-phenylphenyl)-4-(3-pyridin-3-ylphenyl)pyrimidine;4-[3-[6-(4-phenylphenyl)-2-(4-triphenylen-2-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline.

Molecular Properties

• Compound Name: 1-methyl-4-phenylbenzene;2-(4-naphthalen-1-ylphenyl)-5-(4-phenylphenyl)-4-(3-pyridin-3-ylphenyl)pyrimidine;4-[3-[6-(4-phenylphenyl)-2-(4-triphenylen-2-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
• PubChem CID: 159251404
• Molecular Formula: C111H76N6
• Molecular Weight: 1493.87 g/mol
• Exact Mass: 1492.61
• IUPAC Name: 1-methyl-4-phenylbenzene;2-(4-naphthalen-1-ylphenyl)-5-(4-phenylphenyl)-4-(3-pyridin-3-ylphenyl)pyrimidine;4-[3-[6-(4-phenylphenyl)-2-(4-triphenylen-2-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
• SMILES: Cc1ccc(-c2ccccc2)cc1.c1ccc(-c2ccc(-c3cc(-c4cccc(-c5cncc6ccccc56)c4)nc(-c4ccc(-c5ccc6c7ccccc7c7ccccc7c6c5)cc4)n3)cc2)cc1.c1ccc(-c2ccc(-c3cnc(-c4ccc(-c5cccc6ccccc56)cc4)nc3-c3cccc(-c4cccnc4)c3)cc2)cc1
• InChI: InChI=1S/C55H35N3.C43H29N3.C13H12/c1-2-11-36(12-3-1)37-21-25-39(26-22-37)53-33-54(43-15-10-14-42(31-43)52-35-56-34-44-13-4-5-16-45(44)52)58-55(57-53)40-27-23-38(24-28-40)41-29-30-50-48-19-7-6-17-46(48)47-18-8-9-20-49(47)51(50)32-41;1-2-9-30(10-3-1)31-18-20-34(21-19-31)41-29-45-43(46-42(41)37-14-6-13-36(27-37)38-15-8-26-44-28-38)35-24-22-33(23-25-35)40-17-7-12-32-11-4-5-16-39(32)40;1-11-7-9-13(10-8-11)12-5-3-2-4-6-12/h1-35H;1-29H;2-10H,1H3
• InChIKey: KVIOPELENGFDIN-UHFFFAOYSA-N
• XLogP: 29.18
• TPSA: 77.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1493.87
LogP ≤ 5	29.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-phenylbenzene;2-(4-naphthalen-1-ylphenyl)-5-(4-phenylphenyl)-4-(3-pyridin-3-ylphenyl)pyrimidine;4-[3-[6-(4-phenylphenyl)-2-(4-triphenylen-2-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline?

The IUPAC name of 1-methyl-4-phenylbenzene;2-(4-naphthalen-1-ylphenyl)-5-(4-phenylphenyl)-4-(3-pyridin-3-ylphenyl)pyrimidine;4-[3-[6-(4-phenylphenyl)-2-(4-triphenylen-2-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline (CID 159251404) is 1-methyl-4-phenylbenzene;2-(4-naphthalen-1-ylphenyl)-5-(4-phenylphenyl)-4-(3-pyridin-3-ylphenyl)pyrimidine;4-[3-[6-(4-phenylphenyl)-2-(4-triphenylen-2-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline.

What is the SMILES notation for 1-methyl-4-phenylbenzene;2-(4-naphthalen-1-ylphenyl)-5-(4-phenylphenyl)-4-(3-pyridin-3-ylphenyl)pyrimidine;4-[3-[6-(4-phenylphenyl)-2-(4-triphenylen-2-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline?

The canonical SMILES for 1-methyl-4-phenylbenzene;2-(4-naphthalen-1-ylphenyl)-5-(4-phenylphenyl)-4-(3-pyridin-3-ylphenyl)pyrimidine;4-[3-[6-(4-phenylphenyl)-2-(4-triphenylen-2-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline is Cc1ccc(-c2ccccc2)cc1.c1ccc(-c2ccc(-c3cc(-c4cccc(-c5cncc6ccccc56)c4)nc(-c4ccc(-c5ccc6c7ccccc7c7ccccc7c6c5)cc4)n3)cc2)cc1.c1ccc(-c2ccc(-c3cnc(-c4ccc(-c5cccc6ccccc56)cc4)nc3-c3cccc(-c4cccnc4)c3)cc2)cc1.

What is the InChIKey of 1-methyl-4-phenylbenzene;2-(4-naphthalen-1-ylphenyl)-5-(4-phenylphenyl)-4-(3-pyridin-3-ylphenyl)pyrimidine;4-[3-[6-(4-phenylphenyl)-2-(4-triphenylen-2-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline?

The InChIKey is KVIOPELENGFDIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H35N3.C43H29N3.C13H12/c1-2-11-36(12-3-1)37-21-25-39(26-22-37)53-33-54(43-15-10-14-42(31-43)52-35-56-34-44-13-4-5-16-45(44)52)58-55(57-53)40-27-23-38(24-28-40)41-29-30-50-48-19-7-6-17-46(48)47-18-8-9-20-49(47)51(50)32-41;1-2-9-30(10-3-1)31-18-20-34(21-19-31)41-29-45-43(46-42(41)37-14-6-13-36(27-37)38-15-8-26-44-28-38)35-24-22-33(23-25-35)40-17-7-12-32-11-4-5-16-39(32)40;1-11-7-9-13(10-8-11)12-5-3-2-4-6-12/h1-35H;1-29H;2-10H,1H3.

What are the key properties of 1-methyl-4-phenylbenzene;2-(4-naphthalen-1-ylphenyl)-5-(4-phenylphenyl)-4-(3-pyridin-3-ylphenyl)pyrimidine;4-[3-[6-(4-phenylphenyl)-2-(4-triphenylen-2-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline?

1-methyl-4-phenylbenzene;2-(4-naphthalen-1-ylphenyl)-5-(4-phenylphenyl)-4-(3-pyridin-3-ylphenyl)pyrimidine;4-[3-[6-(4-phenylphenyl)-2-(4-triphenylen-2-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline has a molecular weight of 1493.87 g/mol, XLogP of 29.18, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-4-phenylbenzene;2-(4-naphthalen-1-ylphenyl)-5-(4-phenylphenyl)-4-(3-pyridin-3-ylphenyl)pyrimidine;4-[3-[6-(4-phenylphenyl)-2-(4-triphenylen-2-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline is sourced from PubChem (CID 159251404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).