5-(9,9-diethylfluoren-3-yl)-7-naphthalen-2-yl-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene;7-naphthalen-1-yl-5-(9,9'-spirobi[fluorene]-2-yl)-12-oxa-4,6-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene;7-naphthalen-1-yl-5-(9,9'-spirobi[fluorene]-3-yl)-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene

C151H92N6OS2 — CID 159281088

About 5-(9,9-diethylfluoren-3-yl)-7-naphthalen-2-yl-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene;7-naphthalen-1-yl-5-(9,9'-spirobi[fluorene]-2-yl)-12-oxa-4,6-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene;7-naphthalen-1-yl-5-(9,9'-spirobi[fluorene]-3-yl)-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene

5-(9,9-diethylfluoren-3-yl)-7-naphthalen-2-yl-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene;7-naphthalen-1-yl-5-(9,9'-spirobi[fluorene]-2-yl)-12-oxa-4,6-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene;7-naphthalen-1-yl-5-(9,9'-spirobi[fluorene]-3-yl)-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene (PubChem CID 159281088) has the molecular formula C151H92N6OS2 and a molecular weight of 2070.57 g/mol. Its IUPAC name is 5-(9,9-diethylfluoren-3-yl)-7-naphthalen-2-yl-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene;7-naphthalen-1-yl-5-(9,9'-spirobi[fluorene]-2-yl)-12-oxa-4,6-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene;7-naphthalen-1-yl-5-(9,9'-spirobi[fluorene]-3-yl)-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 5-(9,9-diethylfluoren-3-yl)-7-naphthalen-2-yl-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene;7-naphthalen-1-yl-5-(9,9'-spirobi[fluorene]-2-yl)-12-oxa-4,6-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene;7-naphthalen-1-yl-5-(9,9'-spirobi[fluorene]-3-yl)-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene
• PubChem CID: 159281088
• Molecular Formula: C151H92N6OS2
• Molecular Weight: 2070.57 g/mol
• Exact Mass: 2068.68
• IUPAC Name: 5-(9,9-diethylfluoren-3-yl)-7-naphthalen-2-yl-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene;7-naphthalen-1-yl-5-(9,9'-spirobi[fluorene]-2-yl)-12-oxa-4,6-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene;7-naphthalen-1-yl-5-(9,9'-spirobi[fluorene]-3-yl)-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene
• SMILES: CCC1(CC)c2ccccc2-c2cc(-c3nc(-c4ccc5ccccc5c4)c4ccc5sc6c7ccccc7ccc6c5c4n3)ccc21.c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2cc(-c3nc(-c4cccc5ccccc45)c4ccc5sc6c7ccccc7ccc6c5c4n3)ccc21.c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc(-c3nc(-c4cccc5ccccc45)c4ccc5oc6c7ccccc7ccc6c5c4n3)cc21
• InChI: InChI=1S/C53H30N2O.C53H30N2S.C45H32N2S/c1-3-15-34-31(12-1)14-11-20-40(34)49-42-28-29-47-48(41-27-24-32-13-2-4-16-35(32)51(41)56-47)50(42)55-52(54-49)33-25-26-39-38-19-7-10-23-45(38)53(46(39)30-33)43-21-8-5-17-36(43)37-18-6-9-22-44(37)53;1-3-15-34-31(12-1)14-11-20-39(34)49-41-27-29-47-48(40-26-24-32-13-2-4-16-35(32)51(40)56-47)50(41)55-52(54-49)33-25-28-46-42(30-33)38-19-7-10-23-45(38)53(46)43-21-8-5-17-36(43)37-18-6-9-22-44(37)53;1-3-45(4-2)37-16-10-9-15-33(37)36-26-31(20-23-38(36)45)44-46-41(30-18-17-27-11-5-6-13-29(27)25-30)35-22-24-39-40(42(35)47-44)34-21-19-28-12-7-8-14-32(28)43(34)48-39/h2*1-30H;5-26H,3-4H2,1-2H3
• InChIKey: KYXSPBZGFSCMNH-UHFFFAOYSA-N
• XLogP: 40.22
• TPSA: 90.48 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2070.57
LogP ≤ 5	40.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-(9,9-diethylfluoren-3-yl)-7-naphthalen-2-yl-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene;7-naphthalen-1-yl-5-(9,9'-spirobi[fluorene]-2-yl)-12-oxa-4,6-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene;7-naphthalen-1-yl-5-(9,9'-spirobi[fluorene]-3-yl)-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene?

The IUPAC name of 5-(9,9-diethylfluoren-3-yl)-7-naphthalen-2-yl-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene;7-naphthalen-1-yl-5-(9,9'-spirobi[fluorene]-2-yl)-12-oxa-4,6-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene;7-naphthalen-1-yl-5-(9,9'-spirobi[fluorene]-3-yl)-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene (CID 159281088) is 5-(9,9-diethylfluoren-3-yl)-7-naphthalen-2-yl-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene;7-naphthalen-1-yl-5-(9,9'-spirobi[fluorene]-2-yl)-12-oxa-4,6-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene;7-naphthalen-1-yl-5-(9,9'-spirobi[fluorene]-3-yl)-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene.

What is the SMILES notation for 5-(9,9-diethylfluoren-3-yl)-7-naphthalen-2-yl-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene;7-naphthalen-1-yl-5-(9,9'-spirobi[fluorene]-2-yl)-12-oxa-4,6-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene;7-naphthalen-1-yl-5-(9,9'-spirobi[fluorene]-3-yl)-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene?

The canonical SMILES for 5-(9,9-diethylfluoren-3-yl)-7-naphthalen-2-yl-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene;7-naphthalen-1-yl-5-(9,9'-spirobi[fluorene]-2-yl)-12-oxa-4,6-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene;7-naphthalen-1-yl-5-(9,9'-spirobi[fluorene]-3-yl)-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene is CCC1(CC)c2ccccc2-c2cc(-c3nc(-c4ccc5ccccc5c4)c4ccc5sc6c7ccccc7ccc6c5c4n3)ccc21.c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2cc(-c3nc(-c4cccc5ccccc45)c4ccc5sc6c7ccccc7ccc6c5c4n3)ccc21.c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc(-c3nc(-c4cccc5ccccc45)c4ccc5oc6c7ccccc7ccc6c5c4n3)cc21.

What is the InChIKey of 5-(9,9-diethylfluoren-3-yl)-7-naphthalen-2-yl-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene;7-naphthalen-1-yl-5-(9,9'-spirobi[fluorene]-2-yl)-12-oxa-4,6-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene;7-naphthalen-1-yl-5-(9,9'-spirobi[fluorene]-3-yl)-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene?

The InChIKey is KYXSPBZGFSCMNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H30N2O.C53H30N2S.C45H32N2S/c1-3-15-34-31(12-1)14-11-20-40(34)49-42-28-29-47-48(41-27-24-32-13-2-4-16-35(32)51(41)56-47)50(42)55-52(54-49)33-25-26-39-38-19-7-10-23-45(38)53(46(39)30-33)43-21-8-5-17-36(43)37-18-6-9-22-44(37)53;1-3-15-34-31(12-1)14-11-20-39(34)49-41-27-29-47-48(40-26-24-32-13-2-4-16-35(32)51(40)56-47)50(41)55-52(54-49)33-25-28-46-42(30-33)38-19-7-10-23-45(38)53(46)43-21-8-5-17-36(43)37-18-6-9-22-44(37)53;1-3-45(4-2)37-16-10-9-15-33(37)36-26-31(20-23-38(36)45)44-46-41(30-18-17-27-11-5-6-13-29(27)25-30)35-22-24-39-40(42(35)47-44)34-21-19-28-12-7-8-14-32(28)43(34)48-39/h2*1-30H;5-26H,3-4H2,1-2H3.

What are the key properties of 5-(9,9-diethylfluoren-3-yl)-7-naphthalen-2-yl-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene;7-naphthalen-1-yl-5-(9,9'-spirobi[fluorene]-2-yl)-12-oxa-4,6-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene;7-naphthalen-1-yl-5-(9,9'-spirobi[fluorene]-3-yl)-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene?

5-(9,9-diethylfluoren-3-yl)-7-naphthalen-2-yl-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene;7-naphthalen-1-yl-5-(9,9'-spirobi[fluorene]-2-yl)-12-oxa-4,6-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene;7-naphthalen-1-yl-5-(9,9'-spirobi[fluorene]-3-yl)-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene has a molecular weight of 2070.57 g/mol, XLogP of 40.22, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(9,9-diethylfluoren-3-yl)-7-naphthalen-2-yl-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene;7-naphthalen-1-yl-5-(9,9'-spirobi[fluorene]-2-yl)-12-oxa-4,6-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene;7-naphthalen-1-yl-5-(9,9'-spirobi[fluorene]-3-yl)-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene is sourced from PubChem (CID 159281088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).