17-(9,9-dimethylfluoren-4-yl)-19-[9-[2-[4-[19-(9,9-dimethylfluoren-4-yl)-5,10-bis[2-(trifluoromethyl)phenoxy]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-17-yl]-9-methylfluoren-9-yl]ethyl]-9-methylfluoren-4-yl]-5,10-di(triphenylen-2-yloxy)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene

C146H92F6N4O4S2 — CID 175633609

About 17-(9,9-dimethylfluoren-4-yl)-19-[9-[2-[4-[19-(9,9-dimethylfluoren-4-yl)-5,10-bis[2-(trifluoromethyl)phenoxy]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-17-yl]-9-methylfluoren-9-yl]ethyl]-9-methylfluoren-4-yl]-5,10-di(triphenylen-2-yloxy)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene

17-(9,9-dimethylfluoren-4-yl)-19-[9-[2-[4-[19-(9,9-dimethylfluoren-4-yl)-5,10-bis[2-(trifluoromethyl)phenoxy]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-17-yl]-9-methylfluoren-9-yl]ethyl]-9-methylfluoren-4-yl]-5,10-di(triphenylen-2-yloxy)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene (PubChem CID 175633609) has the molecular formula C146H92F6N4O4S2 and a molecular weight of 2144.49 g/mol. Its IUPAC name is 17-(9,9-dimethylfluoren-4-yl)-19-[9-[2-[4-[19-(9,9-dimethylfluoren-4-yl)-5,10-bis[2-(trifluoromethyl)phenoxy]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-17-yl]-9-methylfluoren-9-yl]ethyl]-9-methylfluoren-4-yl]-5,10-di(triphenylen-2-yloxy)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene.

Molecular Properties

• Compound Name: 17-(9,9-dimethylfluoren-4-yl)-19-[9-[2-[4-[19-(9,9-dimethylfluoren-4-yl)-5,10-bis[2-(trifluoromethyl)phenoxy]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-17-yl]-9-methylfluoren-9-yl]ethyl]-9-methylfluoren-4-yl]-5,10-di(triphenylen-2-yloxy)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene
• PubChem CID: 175633609
• Molecular Formula: C146H92F6N4O4S2
• Molecular Weight: 2144.49 g/mol
• Exact Mass: 2142.65
• IUPAC Name: 17-(9,9-dimethylfluoren-4-yl)-19-[9-[2-[4-[19-(9,9-dimethylfluoren-4-yl)-5,10-bis[2-(trifluoromethyl)phenoxy]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-17-yl]-9-methylfluoren-9-yl]ethyl]-9-methylfluoren-4-yl]-5,10-di(triphenylen-2-yloxy)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene
• SMILES: CC1(C)c2ccccc2-c2c(-c3sc(-c4cccc5c4-c4ccccc4C5(C)CCC4(C)c5ccccc5-c5c(-c6sc(-c7cccc8c7-c7ccccc7C8(C)C)c7nc8c9ccc(Oc%10ccccc%10C(F)(F)F)cc9c9cc(Oc%10ccccc%10C(F)(F)F)ccc9c8nc67)cccc54)c4nc5c6ccc(Oc7ccc8c9ccccc9c9ccccc9c8c7)cc6c6cc(Oc7ccc8c9ccccc9c9ccccc9c8c7)ccc6c5nc34)cccc21
• InChI: InChI=1S/C146H92F6N4O4S2/c1-141(2)113-47-19-15-39-99(113)125-103(43-27-53-119(125)141)137-133-135(155-130-96-68-62-82(158-80-60-66-94-90-36-10-8-32-86(90)88-34-12-14-38-92(88)108(94)74-80)76-110(96)109-75-81(61-67-95(109)129(130)153-133)157-79-59-65-93-89-35-9-7-31-85(89)87-33-11-13-37-91(87)107(93)73-79)139(161-137)105-45-29-55-121-127(105)101-41-17-21-49-115(101)143(121,5)71-72-144(6)116-50-22-18-42-102(116)128-106(46-30-56-122(128)144)140-136-134(138(162-140)104-44-28-54-120-126(104)100-40-16-20-48-114(100)142(120,3)4)154-131-97-69-63-83(159-123-57-25-23-51-117(123)145(147,148)149)77-111(97)112-78-84(64-70-98(112)132(131)156-136)160-124-58-26-24-52-118(124)146(150,151)152/h7-70,73-78H,71-72H2,1-6H3
• InChIKey: XOROTZYBSAZNFC-UHFFFAOYSA-N
• XLogP: 42.08
• TPSA: 88.48 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2144.49
LogP ≤ 5	42.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 17-(9,9-dimethylfluoren-4-yl)-19-[9-[2-[4-[19-(9,9-dimethylfluoren-4-yl)-5,10-bis[2-(trifluoromethyl)phenoxy]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-17-yl]-9-methylfluoren-9-yl]ethyl]-9-methylfluoren-4-yl]-5,10-di(triphenylen-2-yloxy)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene?

The IUPAC name of 17-(9,9-dimethylfluoren-4-yl)-19-[9-[2-[4-[19-(9,9-dimethylfluoren-4-yl)-5,10-bis[2-(trifluoromethyl)phenoxy]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-17-yl]-9-methylfluoren-9-yl]ethyl]-9-methylfluoren-4-yl]-5,10-di(triphenylen-2-yloxy)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene (CID 175633609) is 17-(9,9-dimethylfluoren-4-yl)-19-[9-[2-[4-[19-(9,9-dimethylfluoren-4-yl)-5,10-bis[2-(trifluoromethyl)phenoxy]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-17-yl]-9-methylfluoren-9-yl]ethyl]-9-methylfluoren-4-yl]-5,10-di(triphenylen-2-yloxy)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene.

What is the SMILES notation for 17-(9,9-dimethylfluoren-4-yl)-19-[9-[2-[4-[19-(9,9-dimethylfluoren-4-yl)-5,10-bis[2-(trifluoromethyl)phenoxy]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-17-yl]-9-methylfluoren-9-yl]ethyl]-9-methylfluoren-4-yl]-5,10-di(triphenylen-2-yloxy)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene?

The canonical SMILES for 17-(9,9-dimethylfluoren-4-yl)-19-[9-[2-[4-[19-(9,9-dimethylfluoren-4-yl)-5,10-bis[2-(trifluoromethyl)phenoxy]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-17-yl]-9-methylfluoren-9-yl]ethyl]-9-methylfluoren-4-yl]-5,10-di(triphenylen-2-yloxy)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene is CC1(C)c2ccccc2-c2c(-c3sc(-c4cccc5c4-c4ccccc4C5(C)CCC4(C)c5ccccc5-c5c(-c6sc(-c7cccc8c7-c7ccccc7C8(C)C)c7nc8c9ccc(Oc%10ccccc%10C(F)(F)F)cc9c9cc(Oc%10ccccc%10C(F)(F)F)ccc9c8nc67)cccc54)c4nc5c6ccc(Oc7ccc8c9ccccc9c9ccccc9c8c7)cc6c6cc(Oc7ccc8c9ccccc9c9ccccc9c8c7)ccc6c5nc34)cccc21.

What is the InChIKey of 17-(9,9-dimethylfluoren-4-yl)-19-[9-[2-[4-[19-(9,9-dimethylfluoren-4-yl)-5,10-bis[2-(trifluoromethyl)phenoxy]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-17-yl]-9-methylfluoren-9-yl]ethyl]-9-methylfluoren-4-yl]-5,10-di(triphenylen-2-yloxy)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene?

The InChIKey is XOROTZYBSAZNFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C146H92F6N4O4S2/c1-141(2)113-47-19-15-39-99(113)125-103(43-27-53-119(125)141)137-133-135(155-130-96-68-62-82(158-80-60-66-94-90-36-10-8-32-86(90)88-34-12-14-38-92(88)108(94)74-80)76-110(96)109-75-81(61-67-95(109)129(130)153-133)157-79-59-65-93-89-35-9-7-31-85(89)87-33-11-13-37-91(87)107(93)73-79)139(161-137)105-45-29-55-121-127(105)101-41-17-21-49-115(101)143(121,5)71-72-144(6)116-50-22-18-42-102(116)128-106(46-30-56-122(128)144)140-136-134(138(162-140)104-44-28-54-120-126(104)100-40-16-20-48-114(100)142(120,3)4)154-131-97-69-63-83(159-123-57-25-23-51-117(123)145(147,148)149)77-111(97)112-78-84(64-70-98(112)132(131)156-136)160-124-58-26-24-52-118(124)146(150,151)152/h7-70,73-78H,71-72H2,1-6H3.

What are the key properties of 17-(9,9-dimethylfluoren-4-yl)-19-[9-[2-[4-[19-(9,9-dimethylfluoren-4-yl)-5,10-bis[2-(trifluoromethyl)phenoxy]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-17-yl]-9-methylfluoren-9-yl]ethyl]-9-methylfluoren-4-yl]-5,10-di(triphenylen-2-yloxy)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene?

17-(9,9-dimethylfluoren-4-yl)-19-[9-[2-[4-[19-(9,9-dimethylfluoren-4-yl)-5,10-bis[2-(trifluoromethyl)phenoxy]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-17-yl]-9-methylfluoren-9-yl]ethyl]-9-methylfluoren-4-yl]-5,10-di(triphenylen-2-yloxy)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene has a molecular weight of 2144.49 g/mol, XLogP of 42.08, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(9,9-dimethylfluoren-4-yl)-19-[9-[2-[4-[19-(9,9-dimethylfluoren-4-yl)-5,10-bis[2-(trifluoromethyl)phenoxy]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-17-yl]-9-methylfluoren-9-yl]ethyl]-9-methylfluoren-4-yl]-5,10-di(triphenylen-2-yloxy)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene is sourced from PubChem (CID 175633609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).