8-[4-[2-[4-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]propan-2-yl]phenyl]-5,6-dihydroquinoline

C40H35N3 — CID 146384757

About 8-[4-[2-[4-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]propan-2-yl]phenyl]-5,6-dihydroquinoline

8-[4-[2-[4-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]propan-2-yl]phenyl]-5,6-dihydroquinoline (PubChem CID 146384757) has the molecular formula C40H35N3 and a molecular weight of 557.74 g/mol. Its IUPAC name is 8-[4-[2-[4-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]propan-2-yl]phenyl]-5,6-dihydroquinoline.

Molecular Properties

• Compound Name: 8-[4-[2-[4-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]propan-2-yl]phenyl]-5,6-dihydroquinoline
• PubChem CID: 146384757
• Molecular Formula: C40H35N3
• Molecular Weight: 557.74 g/mol
• Exact Mass: 557.28
• IUPAC Name: 8-[4-[2-[4-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]propan-2-yl]phenyl]-5,6-dihydroquinoline
• SMILES: CC(C)(c1ccc(C2=CCCc3cccnc32)cc1)c1ccc(-c2cc(-c3ccccc3)nc(C3=CCCC=C3)n2)cc1
• InChI: InChI=1S/C40H35N3/c1-40(2,33-22-18-28(19-23-33)35-17-9-15-31-16-10-26-41-38(31)35)34-24-20-30(21-25-34)37-27-36(29-11-5-3-6-12-29)42-39(43-37)32-13-7-4-8-14-32/h3,5-7,10-14,16-27H,4,8-9,15H2,1-2H3
• InChIKey: HJDGIBPXJCIRIY-UHFFFAOYSA-N
• XLogP: 9.64
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.74
LogP ≤ 5	9.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 8-[4-[2-[4-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]propan-2-yl]phenyl]-5,6-dihydroquinoline?

The IUPAC name of 8-[4-[2-[4-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]propan-2-yl]phenyl]-5,6-dihydroquinoline (CID 146384757) is 8-[4-[2-[4-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]propan-2-yl]phenyl]-5,6-dihydroquinoline.

What is the SMILES notation for 8-[4-[2-[4-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]propan-2-yl]phenyl]-5,6-dihydroquinoline?

The canonical SMILES for 8-[4-[2-[4-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]propan-2-yl]phenyl]-5,6-dihydroquinoline is CC(C)(c1ccc(C2=CCCc3cccnc32)cc1)c1ccc(-c2cc(-c3ccccc3)nc(C3=CCCC=C3)n2)cc1.

What is the InChIKey of 8-[4-[2-[4-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]propan-2-yl]phenyl]-5,6-dihydroquinoline?

The InChIKey is HJDGIBPXJCIRIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H35N3/c1-40(2,33-22-18-28(19-23-33)35-17-9-15-31-16-10-26-41-38(31)35)34-24-20-30(21-25-34)37-27-36(29-11-5-3-6-12-29)42-39(43-37)32-13-7-4-8-14-32/h3,5-7,10-14,16-27H,4,8-9,15H2,1-2H3.

What are the key properties of 8-[4-[2-[4-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]propan-2-yl]phenyl]-5,6-dihydroquinoline?

8-[4-[2-[4-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]propan-2-yl]phenyl]-5,6-dihydroquinoline has a molecular weight of 557.74 g/mol, XLogP of 9.64, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-[2-[4-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]propan-2-yl]phenyl]-5,6-dihydroquinoline is sourced from PubChem (CID 146384757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).