18,18-dimethyl-15-phenyl-12-oxa-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene

C33H23NO — CID 163656766

About 18,18-dimethyl-15-phenyl-12-oxa-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene

18,18-dimethyl-15-phenyl-12-oxa-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene (PubChem CID 163656766) has the molecular formula C33H23NO and a molecular weight of 449.55 g/mol. Its IUPAC name is 18,18-dimethyl-15-phenyl-12-oxa-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene.

Molecular Properties

• Compound Name: 18,18-dimethyl-15-phenyl-12-oxa-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene
• PubChem CID: 163656766
• Molecular Formula: C33H23NO
• Molecular Weight: 449.55 g/mol
• Exact Mass: 449.18
• IUPAC Name: 18,18-dimethyl-15-phenyl-12-oxa-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene
• SMILES: CC1(C)c2ccccc2-c2ccc3c4ccc5c6ccccc6oc5c4n(-c4ccccc4)c3c21
• InChI: InChI=1S/C33H23NO/c1-33(2)27-14-8-6-12-21(27)23-16-17-24-25-18-19-26-22-13-7-9-15-28(22)35-32(26)31(25)34(30(24)29(23)33)20-10-4-3-5-11-20/h3-19H,1-2H3
• InChIKey: IQWVGTVLBSGVPN-UHFFFAOYSA-N
• XLogP: 8.99
• TPSA: 18.07 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.55
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 18,18-dimethyl-15-phenyl-12-oxa-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene?

The IUPAC name of 18,18-dimethyl-15-phenyl-12-oxa-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene (CID 163656766) is 18,18-dimethyl-15-phenyl-12-oxa-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene.

What is the SMILES notation for 18,18-dimethyl-15-phenyl-12-oxa-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene?

The canonical SMILES for 18,18-dimethyl-15-phenyl-12-oxa-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene is CC1(C)c2ccccc2-c2ccc3c4ccc5c6ccccc6oc5c4n(-c4ccccc4)c3c21.

What is the InChIKey of 18,18-dimethyl-15-phenyl-12-oxa-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene?

The InChIKey is IQWVGTVLBSGVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23NO/c1-33(2)27-14-8-6-12-21(27)23-16-17-24-25-18-19-26-22-13-7-9-15-28(22)35-32(26)31(25)34(30(24)29(23)33)20-10-4-3-5-11-20/h3-19H,1-2H3.

What are the key properties of 18,18-dimethyl-15-phenyl-12-oxa-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene?

18,18-dimethyl-15-phenyl-12-oxa-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene has a molecular weight of 449.55 g/mol, XLogP of 8.99, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 18,18-dimethyl-15-phenyl-12-oxa-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene is sourced from PubChem (CID 163656766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).