8,8,14,14,22,22-hexamethyl-5-phenyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene

C33H31N — CID 70885935

About 8,8,14,14,22,22-hexamethyl-5-phenyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene

8,8,14,14,22,22-hexamethyl-5-phenyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene (PubChem CID 70885935) has the molecular formula C33H31N and a molecular weight of 441.62 g/mol. Its IUPAC name is 8,8,14,14,22,22-hexamethyl-5-phenyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 8,8,14,14,22,22-hexamethyl-5-phenyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
• PubChem CID: 70885935
• Molecular Formula: C33H31N
• Molecular Weight: 441.62 g/mol
• Exact Mass: 441.25
• IUPAC Name: 8,8,14,14,22,22-hexamethyl-5-phenyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
• SMILES: CC1(C)c2cccc3c2N2c4c1cccc4C(C)(C)c1cc(-c4ccccc4)cc(c12)C3(C)C
• InChI: InChI=1S/C33H31N/c1-31(2)22-14-10-16-24-28(22)34-29-23(31)15-11-17-25(29)33(5,6)27-19-21(20-12-8-7-9-13-20)18-26(30(27)34)32(24,3)4/h7-19H,1-6H3
• InChIKey: DHBQFPHABZZZJF-UHFFFAOYSA-N
• XLogP: 8.74
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.62
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 8,8,14,14,22,22-hexamethyl-5-phenyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene?

The IUPAC name of 8,8,14,14,22,22-hexamethyl-5-phenyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene (CID 70885935) is 8,8,14,14,22,22-hexamethyl-5-phenyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene.

What is the SMILES notation for 8,8,14,14,22,22-hexamethyl-5-phenyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene?

The canonical SMILES for 8,8,14,14,22,22-hexamethyl-5-phenyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene is CC1(C)c2cccc3c2N2c4c1cccc4C(C)(C)c1cc(-c4ccccc4)cc(c12)C3(C)C.

What is the InChIKey of 8,8,14,14,22,22-hexamethyl-5-phenyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene?

The InChIKey is DHBQFPHABZZZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N/c1-31(2)22-14-10-16-24-28(22)34-29-23(31)15-11-17-25(29)33(5,6)27-19-21(20-12-8-7-9-13-20)18-26(30(27)34)32(24,3)4/h7-19H,1-6H3.

What are the key properties of 8,8,14,14,22,22-hexamethyl-5-phenyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene?

8,8,14,14,22,22-hexamethyl-5-phenyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 441.62 g/mol, XLogP of 8.74, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 8,8,14,14,22,22-hexamethyl-5-phenyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 70885935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).