2-cyclohexa-1,5-dien-1-yl-4-(4-phenylphenyl)-6-[4-[3-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]pentan-3-yl]phenyl]pyrimidine

C61H50N4 — CID 146384972

About 2-cyclohexa-1,5-dien-1-yl-4-(4-phenylphenyl)-6-[4-[3-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]pentan-3-yl]phenyl]pyrimidine

2-cyclohexa-1,5-dien-1-yl-4-(4-phenylphenyl)-6-[4-[3-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]pentan-3-yl]phenyl]pyrimidine (PubChem CID 146384972) has the molecular formula C61H50N4 and a molecular weight of 839.10 g/mol. Its IUPAC name is 2-cyclohexa-1,5-dien-1-yl-4-(4-phenylphenyl)-6-[4-[3-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]pentan-3-yl]phenyl]pyrimidine.

Molecular Properties

• Compound Name: 2-cyclohexa-1,5-dien-1-yl-4-(4-phenylphenyl)-6-[4-[3-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]pentan-3-yl]phenyl]pyrimidine
• PubChem CID: 146384972
• Molecular Formula: C61H50N4
• Molecular Weight: 839.10 g/mol
• Exact Mass: 838.40
• IUPAC Name: 2-cyclohexa-1,5-dien-1-yl-4-(4-phenylphenyl)-6-[4-[3-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]pentan-3-yl]phenyl]pyrimidine
• SMILES: CCC(CC)(c1ccc(-c2cc(-c3ccc(-c4ccccc4)cc3)nc(C3=CCCC=C3)n2)cc1)c1ccc(-c2cc(-c3ccc(-c4ccccc4)cc3)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C61H50N4/c1-3-61(4-2,53-37-33-49(34-38-53)57-41-55(62-59(64-57)51-21-13-7-14-22-51)47-29-25-45(26-30-47)43-17-9-5-10-18-43)54-39-35-50(36-40-54)58-42-56(63-60(65-58)52-23-15-8-16-24-52)48-31-27-46(28-32-48)44-19-11-6-12-20-44/h5-7,9-15,17-42H,3-4,8,16H2,1-2H3
• InChIKey: PYOLPVOIMMNNMA-UHFFFAOYSA-N
• XLogP: 15.78
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.10
LogP ≤ 5	15.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,5-dien-1-yl-4-(4-phenylphenyl)-6-[4-[3-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]pentan-3-yl]phenyl]pyrimidine?

The IUPAC name of 2-cyclohexa-1,5-dien-1-yl-4-(4-phenylphenyl)-6-[4-[3-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]pentan-3-yl]phenyl]pyrimidine (CID 146384972) is 2-cyclohexa-1,5-dien-1-yl-4-(4-phenylphenyl)-6-[4-[3-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]pentan-3-yl]phenyl]pyrimidine.

What is the SMILES notation for 2-cyclohexa-1,5-dien-1-yl-4-(4-phenylphenyl)-6-[4-[3-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]pentan-3-yl]phenyl]pyrimidine?

The canonical SMILES for 2-cyclohexa-1,5-dien-1-yl-4-(4-phenylphenyl)-6-[4-[3-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]pentan-3-yl]phenyl]pyrimidine is CCC(CC)(c1ccc(-c2cc(-c3ccc(-c4ccccc4)cc3)nc(C3=CCCC=C3)n2)cc1)c1ccc(-c2cc(-c3ccc(-c4ccccc4)cc3)nc(-c3ccccc3)n2)cc1.

What is the InChIKey of 2-cyclohexa-1,5-dien-1-yl-4-(4-phenylphenyl)-6-[4-[3-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]pentan-3-yl]phenyl]pyrimidine?

The InChIKey is PYOLPVOIMMNNMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H50N4/c1-3-61(4-2,53-37-33-49(34-38-53)57-41-55(62-59(64-57)51-21-13-7-14-22-51)47-29-25-45(26-30-47)43-17-9-5-10-18-43)54-39-35-50(36-40-54)58-42-56(63-60(65-58)52-23-15-8-16-24-52)48-31-27-46(28-32-48)44-19-11-6-12-20-44/h5-7,9-15,17-42H,3-4,8,16H2,1-2H3.

What are the key properties of 2-cyclohexa-1,5-dien-1-yl-4-(4-phenylphenyl)-6-[4-[3-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]pentan-3-yl]phenyl]pyrimidine?

2-cyclohexa-1,5-dien-1-yl-4-(4-phenylphenyl)-6-[4-[3-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]pentan-3-yl]phenyl]pyrimidine has a molecular weight of 839.10 g/mol, XLogP of 15.78, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclohexa-1,5-dien-1-yl-4-(4-phenylphenyl)-6-[4-[3-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]pentan-3-yl]phenyl]pyrimidine is sourced from PubChem (CID 146384972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).