22-[4-(5,6-didehydropyridin-4-yl)phenyl]-8,8-dimethyl-22-azahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-1(24),2,4,6,9,11,13,15(23),16,18,20-undecaene

C36H24N2 — CID 145199037

About 22-[4-(5,6-didehydropyridin-4-yl)phenyl]-8,8-dimethyl-22-azahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-1(24),2,4,6,9,11,13,15(23),16,18,20-undecaene

22-[4-(5,6-didehydropyridin-4-yl)phenyl]-8,8-dimethyl-22-azahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-1(24),2,4,6,9,11,13,15(23),16,18,20-undecaene (PubChem CID 145199037) has the molecular formula C36H24N2 and a molecular weight of 484.60 g/mol. Its IUPAC name is 22-[4-(5,6-didehydropyridin-4-yl)phenyl]-8,8-dimethyl-22-azahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-1(24),2,4,6,9,11,13,15(23),16,18,20-undecaene.

Molecular Properties

• Compound Name: 22-[4-(5,6-didehydropyridin-4-yl)phenyl]-8,8-dimethyl-22-azahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-1(24),2,4,6,9,11,13,15(23),16,18,20-undecaene
• PubChem CID: 145199037
• Molecular Formula: C36H24N2
• Molecular Weight: 484.60 g/mol
• Exact Mass: 484.19
• IUPAC Name: 22-[4-(5,6-didehydropyridin-4-yl)phenyl]-8,8-dimethyl-22-azahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-1(24),2,4,6,9,11,13,15(23),16,18,20-undecaene
• SMILES: CC1(C)c2ccccc2-c2c3c1cccc3cc1c3ccccc3n(-c3ccc(-c4c#cncc4)cc3)c21
• InChI: InChI=1S/C36H24N2/c1-36(2)30-11-5-3-10-28(30)34-33-25(8-7-12-31(33)36)22-29-27-9-4-6-13-32(27)38(35(29)34)26-16-14-23(15-17-26)24-18-20-37-21-19-24/h3-18,20,22H,1-2H3
• InChIKey: MHNSPTBYNIQRPI-UHFFFAOYSA-N
• XLogP: 8.91
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.60
LogP ≤ 5	8.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 22-[4-(5,6-didehydropyridin-4-yl)phenyl]-8,8-dimethyl-22-azahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-1(24),2,4,6,9,11,13,15(23),16,18,20-undecaene?

The IUPAC name of 22-[4-(5,6-didehydropyridin-4-yl)phenyl]-8,8-dimethyl-22-azahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-1(24),2,4,6,9,11,13,15(23),16,18,20-undecaene (CID 145199037) is 22-[4-(5,6-didehydropyridin-4-yl)phenyl]-8,8-dimethyl-22-azahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-1(24),2,4,6,9,11,13,15(23),16,18,20-undecaene.

What is the SMILES notation for 22-[4-(5,6-didehydropyridin-4-yl)phenyl]-8,8-dimethyl-22-azahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-1(24),2,4,6,9,11,13,15(23),16,18,20-undecaene?

The canonical SMILES for 22-[4-(5,6-didehydropyridin-4-yl)phenyl]-8,8-dimethyl-22-azahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-1(24),2,4,6,9,11,13,15(23),16,18,20-undecaene is CC1(C)c2ccccc2-c2c3c1cccc3cc1c3ccccc3n(-c3ccc(-c4c#cncc4)cc3)c21.

What is the InChIKey of 22-[4-(5,6-didehydropyridin-4-yl)phenyl]-8,8-dimethyl-22-azahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-1(24),2,4,6,9,11,13,15(23),16,18,20-undecaene?

The InChIKey is MHNSPTBYNIQRPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24N2/c1-36(2)30-11-5-3-10-28(30)34-33-25(8-7-12-31(33)36)22-29-27-9-4-6-13-32(27)38(35(29)34)26-16-14-23(15-17-26)24-18-20-37-21-19-24/h3-18,20,22H,1-2H3.

What are the key properties of 22-[4-(5,6-didehydropyridin-4-yl)phenyl]-8,8-dimethyl-22-azahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-1(24),2,4,6,9,11,13,15(23),16,18,20-undecaene?

22-[4-(5,6-didehydropyridin-4-yl)phenyl]-8,8-dimethyl-22-azahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-1(24),2,4,6,9,11,13,15(23),16,18,20-undecaene has a molecular weight of 484.60 g/mol, XLogP of 8.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 22-[4-(5,6-didehydropyridin-4-yl)phenyl]-8,8-dimethyl-22-azahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-1(24),2,4,6,9,11,13,15(23),16,18,20-undecaene is sourced from PubChem (CID 145199037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).