4-phenyl-2-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]-3-triphenylen-2-ylthieno[3,2-c]quinoline

C63H39N3S — CID 164716121

About 4-phenyl-2-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]-3-triphenylen-2-ylthieno[3,2-c]quinoline

4-phenyl-2-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]-3-triphenylen-2-ylthieno[3,2-c]quinoline (PubChem CID 164716121) has the molecular formula C63H39N3S and a molecular weight of 870.09 g/mol. Its IUPAC name is 4-phenyl-2-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]-3-triphenylen-2-ylthieno[3,2-c]quinoline.

Molecular Properties

• Compound Name: 4-phenyl-2-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]-3-triphenylen-2-ylthieno[3,2-c]quinoline
• PubChem CID: 164716121
• Molecular Formula: C63H39N3S
• Molecular Weight: 870.09 g/mol
• Exact Mass: 869.29
• IUPAC Name: 4-phenyl-2-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]-3-triphenylen-2-ylthieno[3,2-c]quinoline
• SMILES: c1ccc(-c2cccc(-c3cc(-c4ccc(-c5sc6c(c(-c7ccccc7)nc7ccccc76)c5-c5ccc6c7ccccc7c7ccccc7c6c5)cc4)nc(-c4ccccc4)n3)c2)cc1
• InChI: InChI=1S/C63H39N3S/c1-4-17-40(18-5-1)45-23-16-24-46(37-45)57-39-56(65-63(66-57)44-21-8-3-9-22-44)41-31-33-43(34-32-41)61-58(59-60(42-19-6-2-7-20-42)64-55-30-15-14-29-53(55)62(59)67-61)47-35-36-52-50-27-11-10-25-48(50)49-26-12-13-28-51(49)54(52)38-47/h1-39H
• InChIKey: NMWOVYDAOWEDMP-UHFFFAOYSA-N
• XLogP: 17.37
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.09
LogP ≤ 5	17.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]-3-triphenylen-2-ylthieno[3,2-c]quinoline?

The IUPAC name of 4-phenyl-2-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]-3-triphenylen-2-ylthieno[3,2-c]quinoline (CID 164716121) is 4-phenyl-2-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]-3-triphenylen-2-ylthieno[3,2-c]quinoline.

What is the SMILES notation for 4-phenyl-2-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]-3-triphenylen-2-ylthieno[3,2-c]quinoline?

The canonical SMILES for 4-phenyl-2-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]-3-triphenylen-2-ylthieno[3,2-c]quinoline is c1ccc(-c2cccc(-c3cc(-c4ccc(-c5sc6c(c(-c7ccccc7)nc7ccccc76)c5-c5ccc6c7ccccc7c7ccccc7c6c5)cc4)nc(-c4ccccc4)n3)c2)cc1.

What is the InChIKey of 4-phenyl-2-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]-3-triphenylen-2-ylthieno[3,2-c]quinoline?

The InChIKey is NMWOVYDAOWEDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H39N3S/c1-4-17-40(18-5-1)45-23-16-24-46(37-45)57-39-56(65-63(66-57)44-21-8-3-9-22-44)41-31-33-43(34-32-41)61-58(59-60(42-19-6-2-7-20-42)64-55-30-15-14-29-53(55)62(59)67-61)47-35-36-52-50-27-11-10-25-48(50)49-26-12-13-28-51(49)54(52)38-47/h1-39H.

What are the key properties of 4-phenyl-2-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]-3-triphenylen-2-ylthieno[3,2-c]quinoline?

4-phenyl-2-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]-3-triphenylen-2-ylthieno[3,2-c]quinoline has a molecular weight of 870.09 g/mol, XLogP of 17.37, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-phenyl-2-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]-3-triphenylen-2-ylthieno[3,2-c]quinoline is sourced from PubChem (CID 164716121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).