5-[4-(9,9-dimethylacridin-10-yl)phenyl]-7-naphthalen-2-yl-12-oxa-6-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;5-(9,9-diphenylacridin-10-yl)-7-naphthalen-1-yl-12-oxa-6-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;7-naphthalen-1-yl-5-(9,9'-spirobi[fluorene]-3-yl)-12-thia-6-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

C158H99N5O2S — CID 159206359

About 5-[4-(9,9-dimethylacridin-10-yl)phenyl]-7-naphthalen-2-yl-12-oxa-6-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;5-(9,9-diphenylacridin-10-yl)-7-naphthalen-1-yl-12-oxa-6-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;7-naphthalen-1-yl-5-(9,9'-spirobi[fluorene]-3-yl)-12-thia-6-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

5-[4-(9,9-dimethylacridin-10-yl)phenyl]-7-naphthalen-2-yl-12-oxa-6-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;5-(9,9-diphenylacridin-10-yl)-7-naphthalen-1-yl-12-oxa-6-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;7-naphthalen-1-yl-5-(9,9'-spirobi[fluorene]-3-yl)-12-thia-6-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (PubChem CID 159206359) has the molecular formula C158H99N5O2S and a molecular weight of 2131.63 g/mol. Its IUPAC name is 5-[4-(9,9-dimethylacridin-10-yl)phenyl]-7-naphthalen-2-yl-12-oxa-6-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;5-(9,9-diphenylacridin-10-yl)-7-naphthalen-1-yl-12-oxa-6-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;7-naphthalen-1-yl-5-(9,9'-spirobi[fluorene]-3-yl)-12-thia-6-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 5-[4-(9,9-dimethylacridin-10-yl)phenyl]-7-naphthalen-2-yl-12-oxa-6-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;5-(9,9-diphenylacridin-10-yl)-7-naphthalen-1-yl-12-oxa-6-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;7-naphthalen-1-yl-5-(9,9'-spirobi[fluorene]-3-yl)-12-thia-6-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
• PubChem CID: 159206359
• Molecular Formula: C158H99N5O2S
• Molecular Weight: 2131.63 g/mol
• Exact Mass: 2129.75
• IUPAC Name: 5-[4-(9,9-dimethylacridin-10-yl)phenyl]-7-naphthalen-2-yl-12-oxa-6-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;5-(9,9-diphenylacridin-10-yl)-7-naphthalen-1-yl-12-oxa-6-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;7-naphthalen-1-yl-5-(9,9'-spirobi[fluorene]-3-yl)-12-thia-6-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
• SMILES: CC1(C)c2ccccc2N(c2ccc(-c3cc4c(ccc5oc6c7ccccc7ccc6c54)c(-c4ccc5ccccc5c4)n3)cc2)c2ccccc21.c1ccc(C2(c3ccccc3)c3ccccc3N(c3cc4c(ccc5oc6c7ccccc7ccc6c54)c(-c4cccc5ccccc45)n3)c3ccccc32)cc1.c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2cc(-c3cc4c(ccc5sc6c7ccccc7ccc6c54)c(-c4cccc5ccccc45)n3)ccc21
• InChI: InChI=1S/C54H34N2O.C54H31NS.C50H34N2O/c1-3-19-37(20-4-1)54(38-21-5-2-6-22-38)45-26-11-13-28-47(45)56(48-29-14-12-27-46(48)54)50-34-44-42(52(55-50)41-25-15-18-35-16-7-9-23-39(35)41)32-33-49-51(44)43-31-30-36-17-8-10-24-40(36)53(43)57-49;1-3-15-35-32(12-1)14-11-20-40(35)52-41-27-29-50-51(42-26-24-33-13-2-4-16-36(33)53(42)56-50)44(41)31-49(55-52)34-25-28-48-43(30-34)39-19-7-10-23-47(39)54(48)45-21-8-5-17-37(45)38-18-6-9-22-46(38)54;1-50(2)41-15-7-9-17-44(41)52(45-18-10-8-16-42(45)50)36-24-21-33(22-25-36)43-30-40-38(48(51-43)35-20-19-31-11-3-4-13-34(31)29-35)27-28-46-47(40)39-26-23-32-12-5-6-14-37(32)49(39)53-46/h1-34H;1-31H;3-30H,1-2H3
• InChIKey: KPYBEJISKHNHQH-UHFFFAOYSA-N
• XLogP: 42.74
• TPSA: 71.43 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2131.63
LogP ≤ 5	42.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[4-(9,9-dimethylacridin-10-yl)phenyl]-7-naphthalen-2-yl-12-oxa-6-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;5-(9,9-diphenylacridin-10-yl)-7-naphthalen-1-yl-12-oxa-6-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;7-naphthalen-1-yl-5-(9,9'-spirobi[fluorene]-3-yl)-12-thia-6-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The IUPAC name of 5-[4-(9,9-dimethylacridin-10-yl)phenyl]-7-naphthalen-2-yl-12-oxa-6-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;5-(9,9-diphenylacridin-10-yl)-7-naphthalen-1-yl-12-oxa-6-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;7-naphthalen-1-yl-5-(9,9'-spirobi[fluorene]-3-yl)-12-thia-6-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (CID 159206359) is 5-[4-(9,9-dimethylacridin-10-yl)phenyl]-7-naphthalen-2-yl-12-oxa-6-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;5-(9,9-diphenylacridin-10-yl)-7-naphthalen-1-yl-12-oxa-6-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;7-naphthalen-1-yl-5-(9,9'-spirobi[fluorene]-3-yl)-12-thia-6-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

What is the SMILES notation for 5-[4-(9,9-dimethylacridin-10-yl)phenyl]-7-naphthalen-2-yl-12-oxa-6-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;5-(9,9-diphenylacridin-10-yl)-7-naphthalen-1-yl-12-oxa-6-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;7-naphthalen-1-yl-5-(9,9'-spirobi[fluorene]-3-yl)-12-thia-6-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The canonical SMILES for 5-[4-(9,9-dimethylacridin-10-yl)phenyl]-7-naphthalen-2-yl-12-oxa-6-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;5-(9,9-diphenylacridin-10-yl)-7-naphthalen-1-yl-12-oxa-6-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;7-naphthalen-1-yl-5-(9,9'-spirobi[fluorene]-3-yl)-12-thia-6-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is CC1(C)c2ccccc2N(c2ccc(-c3cc4c(ccc5oc6c7ccccc7ccc6c54)c(-c4ccc5ccccc5c4)n3)cc2)c2ccccc21.c1ccc(C2(c3ccccc3)c3ccccc3N(c3cc4c(ccc5oc6c7ccccc7ccc6c54)c(-c4cccc5ccccc45)n3)c3ccccc32)cc1.c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2cc(-c3cc4c(ccc5sc6c7ccccc7ccc6c54)c(-c4cccc5ccccc45)n3)ccc21.

What is the InChIKey of 5-[4-(9,9-dimethylacridin-10-yl)phenyl]-7-naphthalen-2-yl-12-oxa-6-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;5-(9,9-diphenylacridin-10-yl)-7-naphthalen-1-yl-12-oxa-6-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;7-naphthalen-1-yl-5-(9,9'-spirobi[fluorene]-3-yl)-12-thia-6-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The InChIKey is KPYBEJISKHNHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H34N2O.C54H31NS.C50H34N2O/c1-3-19-37(20-4-1)54(38-21-5-2-6-22-38)45-26-11-13-28-47(45)56(48-29-14-12-27-46(48)54)50-34-44-42(52(55-50)41-25-15-18-35-16-7-9-23-39(35)41)32-33-49-51(44)43-31-30-36-17-8-10-24-40(36)53(43)57-49;1-3-15-35-32(12-1)14-11-20-40(35)52-41-27-29-50-51(42-26-24-33-13-2-4-16-36(33)53(42)56-50)44(41)31-49(55-52)34-25-28-48-43(30-34)39-19-7-10-23-47(39)54(48)45-21-8-5-17-37(45)38-18-6-9-22-46(38)54;1-50(2)41-15-7-9-17-44(41)52(45-18-10-8-16-42(45)50)36-24-21-33(22-25-36)43-30-40-38(48(51-43)35-20-19-31-11-3-4-13-34(31)29-35)27-28-46-47(40)39-26-23-32-12-5-6-14-37(32)49(39)53-46/h1-34H;1-31H;3-30H,1-2H3.

What are the key properties of 5-[4-(9,9-dimethylacridin-10-yl)phenyl]-7-naphthalen-2-yl-12-oxa-6-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;5-(9,9-diphenylacridin-10-yl)-7-naphthalen-1-yl-12-oxa-6-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;7-naphthalen-1-yl-5-(9,9'-spirobi[fluorene]-3-yl)-12-thia-6-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

5-[4-(9,9-dimethylacridin-10-yl)phenyl]-7-naphthalen-2-yl-12-oxa-6-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;5-(9,9-diphenylacridin-10-yl)-7-naphthalen-1-yl-12-oxa-6-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;7-naphthalen-1-yl-5-(9,9'-spirobi[fluorene]-3-yl)-12-thia-6-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene has a molecular weight of 2131.63 g/mol, XLogP of 42.74, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(9,9-dimethylacridin-10-yl)phenyl]-7-naphthalen-2-yl-12-oxa-6-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;5-(9,9-diphenylacridin-10-yl)-7-naphthalen-1-yl-12-oxa-6-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;7-naphthalen-1-yl-5-(9,9'-spirobi[fluorene]-3-yl)-12-thia-6-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is sourced from PubChem (CID 159206359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).