5-(9,9-diethylfluoren-3-yl)-7-phenyl-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-phenyl-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-phenyl-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

C139H86N6OS2 — CID 160728314

About 5-(9,9-diethylfluoren-3-yl)-7-phenyl-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-phenyl-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-phenyl-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-phenyl-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-phenyl-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-phenyl-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 160728314) has the molecular formula C139H86N6OS2 and a molecular weight of 1920.39 g/mol. Its IUPAC name is 5-(9,9-diethylfluoren-3-yl)-7-phenyl-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-phenyl-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-phenyl-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-phenyl-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-phenyl-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-phenyl-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: 160728314
• Molecular Formula: C139H86N6OS2
• Molecular Weight: 1920.39 g/mol
• Exact Mass: 1918.63
• IUPAC Name: 5-(9,9-diethylfluoren-3-yl)-7-phenyl-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-phenyl-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-phenyl-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(-c4ccccc4)c4ccc5sc6c7ccccc7ccc6c5c4n3)ccc21.c1ccc(-c2nc(-c3ccc4c(c3)-c3ccccc3C43c4ccccc4-c4ccccc43)nc3c2ccc2sc4c5ccccc5ccc4c23)cc1.c1ccc(-c2nc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)nc3c2ccc2oc4c5ccccc5ccc4c23)cc1
• InChI: InChI=1S/C49H28N2O.C49H28N2S.C41H30N2S/c1-2-13-30(14-3-1)45-38-26-27-43-44(37-25-22-29-12-4-5-15-32(29)47(37)52-43)46(38)51-48(50-45)31-23-24-36-35-18-8-11-21-41(35)49(42(36)28-31)39-19-9-6-16-33(39)34-17-7-10-20-40(34)49;1-2-13-30(14-3-1)45-37-25-27-43-44(36-24-22-29-12-4-5-15-32(29)47(36)52-43)46(37)51-48(50-45)31-23-26-42-38(28-31)35-18-8-11-21-41(35)49(42)39-19-9-6-16-33(39)34-17-7-10-20-40(34)49;1-3-41(4-2)33-17-11-10-16-29(33)32-24-27(19-22-34(32)41)40-42-37(26-13-6-5-7-14-26)31-21-23-35-36(38(31)43-40)30-20-18-25-12-8-9-15-28(25)39(30)44-35/h2*1-28H;5-24H,3-4H2,1-2H3
• InChIKey: RTZPNZNXJJENJP-UHFFFAOYSA-N
• XLogP: 36.76
• TPSA: 90.48 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1920.39
LogP ≤ 5	36.76
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-phenyl-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-phenyl-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-phenyl-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-phenyl-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-phenyl-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-phenyl-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 160728314) is 5-(9,9-diethylfluoren-3-yl)-7-phenyl-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-phenyl-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-phenyl-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-phenyl-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-phenyl-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-phenyl-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-phenyl-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-phenyl-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-phenyl-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(-c4ccccc4)c4ccc5sc6c7ccccc7ccc6c5c4n3)ccc21.c1ccc(-c2nc(-c3ccc4c(c3)-c3ccccc3C43c4ccccc4-c4ccccc43)nc3c2ccc2sc4c5ccccc5ccc4c23)cc1.c1ccc(-c2nc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)nc3c2ccc2oc4c5ccccc5ccc4c23)cc1.

What is the InChIKey of 5-(9,9-diethylfluoren-3-yl)-7-phenyl-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-phenyl-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-phenyl-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 RTZPNZNXJJENJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H28N2O.C49H28N2S.C41H30N2S/c1-2-13-30(14-3-1)45-38-26-27-43-44(37-25-22-29-12-4-5-15-32(29)47(37)52-43)46(38)51-48(50-45)31-23-24-36-35-18-8-11-21-41(35)49(42(36)28-31)39-19-9-6-16-33(39)34-17-7-10-20-40(34)49;1-2-13-30(14-3-1)45-37-25-27-43-44(36-24-22-29-12-4-5-15-32(29)47(36)52-43)46(37)51-48(50-45)31-23-26-42-38(28-31)35-18-8-11-21-41(35)49(42)39-19-9-6-16-33(39)34-17-7-10-20-40(34)49;1-3-41(4-2)33-17-11-10-16-29(33)32-24-27(19-22-34(32)41)40-42-37(26-13-6-5-7-14-26)31-21-23-35-36(38(31)43-40)30-20-18-25-12-8-9-15-28(25)39(30)44-35/h2*1-28H;5-24H,3-4H2,1-2H3.

What are the key properties of 5-(9,9-diethylfluoren-3-yl)-7-phenyl-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-phenyl-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-phenyl-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-phenyl-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-phenyl-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-phenyl-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 1920.39 g/mol, XLogP of 36.76, 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-phenyl-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-phenyl-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-phenyl-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 160728314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).