4-[4-[2-(4-naphthalen-2-ylcyclohexa-1,3-dien-5-yn-1-yl)-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]isoquinoline

C47H29N3 — CID 129044087

About 4-[4-[2-(4-naphthalen-2-ylcyclohexa-1,3-dien-5-yn-1-yl)-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]isoquinoline

4-[4-[2-(4-naphthalen-2-ylcyclohexa-1,3-dien-5-yn-1-yl)-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]isoquinoline (PubChem CID 129044087) has the molecular formula C47H29N3 and a molecular weight of 635.77 g/mol. Its IUPAC name is 4-[4-[2-(4-naphthalen-2-ylcyclohexa-1,3-dien-5-yn-1-yl)-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]isoquinoline.

Molecular Properties

• Compound Name: 4-[4-[2-(4-naphthalen-2-ylcyclohexa-1,3-dien-5-yn-1-yl)-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
• PubChem CID: 129044087
• Molecular Formula: C47H29N3
• Molecular Weight: 635.77 g/mol
• Exact Mass: 635.24
• IUPAC Name: 4-[4-[2-(4-naphthalen-2-ylcyclohexa-1,3-dien-5-yn-1-yl)-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
• SMILES: c1c(-c2ccc3ccccc3c2)ccc(-c2nc(-c3ccc(-c4cncc5ccccc45)cc3)cc(-c3cccc(-c4ccccc4)c3)n2)c#1
• InChI: InChI=1S/C47H29N3/c1-2-9-32(10-3-1)39-14-8-15-41(28-39)46-29-45(36-22-20-35(21-23-36)44-31-48-30-42-13-6-7-16-43(42)44)49-47(50-46)37-24-17-34(18-25-37)40-26-19-33-11-4-5-12-38(33)27-40/h1-17,19-24,26-31H
• InChIKey: CKAQCDWLLANYMF-UHFFFAOYSA-N
• XLogP: 11.78
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.77
LogP ≤ 5	11.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(4-naphthalen-2-ylcyclohexa-1,3-dien-5-yn-1-yl)-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]isoquinoline?

The IUPAC name of 4-[4-[2-(4-naphthalen-2-ylcyclohexa-1,3-dien-5-yn-1-yl)-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]isoquinoline (CID 129044087) is 4-[4-[2-(4-naphthalen-2-ylcyclohexa-1,3-dien-5-yn-1-yl)-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]isoquinoline.

What is the SMILES notation for 4-[4-[2-(4-naphthalen-2-ylcyclohexa-1,3-dien-5-yn-1-yl)-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]isoquinoline?

The canonical SMILES for 4-[4-[2-(4-naphthalen-2-ylcyclohexa-1,3-dien-5-yn-1-yl)-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]isoquinoline is c1c(-c2ccc3ccccc3c2)ccc(-c2nc(-c3ccc(-c4cncc5ccccc45)cc3)cc(-c3cccc(-c4ccccc4)c3)n2)c#1.

What is the InChIKey of 4-[4-[2-(4-naphthalen-2-ylcyclohexa-1,3-dien-5-yn-1-yl)-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]isoquinoline?

The InChIKey is CKAQCDWLLANYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N3/c1-2-9-32(10-3-1)39-14-8-15-41(28-39)46-29-45(36-22-20-35(21-23-36)44-31-48-30-42-13-6-7-16-43(42)44)49-47(50-46)37-24-17-34(18-25-37)40-26-19-33-11-4-5-12-38(33)27-40/h1-17,19-24,26-31H.

What are the key properties of 4-[4-[2-(4-naphthalen-2-ylcyclohexa-1,3-dien-5-yn-1-yl)-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]isoquinoline?

4-[4-[2-(4-naphthalen-2-ylcyclohexa-1,3-dien-5-yn-1-yl)-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]isoquinoline has a molecular weight of 635.77 g/mol, XLogP of 11.78, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-(4-naphthalen-2-ylcyclohexa-1,3-dien-5-yn-1-yl)-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]isoquinoline is sourced from PubChem (CID 129044087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).