5-(9,9-dimethylacridin-10-yl)-7-phenyl-12-oxa-6-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

C40H28N2O — CID 154600732

About 5-(9,9-dimethylacridin-10-yl)-7-phenyl-12-oxa-6-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

5-(9,9-dimethylacridin-10-yl)-7-phenyl-12-oxa-6-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (PubChem CID 154600732) has the molecular formula C40H28N2O and a molecular weight of 552.68 g/mol. Its IUPAC name is 5-(9,9-dimethylacridin-10-yl)-7-phenyl-12-oxa-6-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 5-(9,9-dimethylacridin-10-yl)-7-phenyl-12-oxa-6-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
• PubChem CID: 154600732
• Molecular Formula: C40H28N2O
• Molecular Weight: 552.68 g/mol
• Exact Mass: 552.22
• IUPAC Name: 5-(9,9-dimethylacridin-10-yl)-7-phenyl-12-oxa-6-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
• SMILES: CC1(C)c2ccccc2N(c2cc3c(ccc4oc5ccc6ccccc6c5c43)c(-c3ccccc3)n2)c2ccccc21
• InChI: InChI=1S/C40H28N2O/c1-40(2)30-16-8-10-18-32(30)42(33-19-11-9-17-31(33)40)36-24-29-28(39(41-36)26-13-4-3-5-14-26)21-23-35-38(29)37-27-15-7-6-12-25(27)20-22-34(37)43-35/h3-24H,1-2H3
• InChIKey: ZYFMJCIDYMFSDM-UHFFFAOYSA-N
• XLogP: 11.06
• TPSA: 29.27 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.68
LogP ≤ 5	11.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5-(9,9-dimethylacridin-10-yl)-7-phenyl-12-oxa-6-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The IUPAC name of 5-(9,9-dimethylacridin-10-yl)-7-phenyl-12-oxa-6-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (CID 154600732) is 5-(9,9-dimethylacridin-10-yl)-7-phenyl-12-oxa-6-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

What is the SMILES notation for 5-(9,9-dimethylacridin-10-yl)-7-phenyl-12-oxa-6-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The canonical SMILES for 5-(9,9-dimethylacridin-10-yl)-7-phenyl-12-oxa-6-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is CC1(C)c2ccccc2N(c2cc3c(ccc4oc5ccc6ccccc6c5c43)c(-c3ccccc3)n2)c2ccccc21.

What is the InChIKey of 5-(9,9-dimethylacridin-10-yl)-7-phenyl-12-oxa-6-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The InChIKey is ZYFMJCIDYMFSDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H28N2O/c1-40(2)30-16-8-10-18-32(30)42(33-19-11-9-17-31(33)40)36-24-29-28(39(41-36)26-13-4-3-5-14-26)21-23-35-38(29)37-27-15-7-6-12-25(27)20-22-34(37)43-35/h3-24H,1-2H3.

What are the key properties of 5-(9,9-dimethylacridin-10-yl)-7-phenyl-12-oxa-6-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

5-(9,9-dimethylacridin-10-yl)-7-phenyl-12-oxa-6-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene has a molecular weight of 552.68 g/mol, XLogP of 11.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(9,9-dimethylacridin-10-yl)-7-phenyl-12-oxa-6-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is sourced from PubChem (CID 154600732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).