26-methyl-4-phenyl-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene

C31H20N2 — CID 157440559

About 26-methyl-4-phenyl-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene

26-methyl-4-phenyl-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene (PubChem CID 157440559) has the molecular formula C31H20N2 and a molecular weight of 420.52 g/mol. Its IUPAC name is 26-methyl-4-phenyl-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene.

Molecular Properties

• Compound Name: 26-methyl-4-phenyl-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene
• PubChem CID: 157440559
• Molecular Formula: C31H20N2
• Molecular Weight: 420.52 g/mol
• Exact Mass: 420.16
• IUPAC Name: 26-methyl-4-phenyl-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene
• SMILES: Cn1c2cc(-c3ccccc3)cc3c4cccc5c6ccccc6n(c6cccc1c6c32)c45
• InChI: InChI=1S/C31H20N2/c1-32-26-15-8-16-27-30(26)29-24(17-20(18-28(29)32)19-9-3-2-4-10-19)23-13-7-12-22-21-11-5-6-14-25(21)33(27)31(22)23/h2-18H,1H3
• InChIKey: ZGOYCTOTSKXHNJ-UHFFFAOYSA-N
• XLogP: 8.15
• TPSA: 9.34 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.52
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 26-methyl-4-phenyl-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene?

The IUPAC name of 26-methyl-4-phenyl-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene (CID 157440559) is 26-methyl-4-phenyl-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene.

What is the SMILES notation for 26-methyl-4-phenyl-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene?

The canonical SMILES for 26-methyl-4-phenyl-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene is Cn1c2cc(-c3ccccc3)cc3c4cccc5c6ccccc6n(c6cccc1c6c32)c45.

What is the InChIKey of 26-methyl-4-phenyl-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene?

The InChIKey is ZGOYCTOTSKXHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20N2/c1-32-26-15-8-16-27-30(26)29-24(17-20(18-28(29)32)19-9-3-2-4-10-19)23-13-7-12-22-21-11-5-6-14-25(21)33(27)31(22)23/h2-18H,1H3.

What are the key properties of 26-methyl-4-phenyl-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene?

26-methyl-4-phenyl-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene has a molecular weight of 420.52 g/mol, XLogP of 8.15, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 26-methyl-4-phenyl-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene is sourced from PubChem (CID 157440559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).