17-[2'-tert-butyl-7'-[3-[7'-tert-butyl-4-[19-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-4,11-bis(3,5-difluorophenyl)-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]-9,9'-spirobi[fluorene]-2'-yl]-2,3-dimethylbutan-2-yl]-9,9'-spirobi[fluorene]-4-yl]-19-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-4,11-bis(4-fluorophenyl)-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

C190H144F6N4S2 — CID 155467495

About 17-[2'-tert-butyl-7'-[3-[7'-tert-butyl-4-[19-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-4,11-bis(3,5-difluorophenyl)-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]-9,9'-spirobi[fluorene]-2'-yl]-2,3-dimethylbutan-2-yl]-9,9'-spirobi[fluorene]-4-yl]-19-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-4,11-bis(4-fluorophenyl)-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-[2'-tert-butyl-7'-[3-[7'-tert-butyl-4-[19-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-4,11-bis(3,5-difluorophenyl)-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]-9,9'-spirobi[fluorene]-2'-yl]-2,3-dimethylbutan-2-yl]-9,9'-spirobi[fluorene]-4-yl]-19-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-4,11-bis(4-fluorophenyl)-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 155467495) has the molecular formula C190H144F6N4S2 and a molecular weight of 2661.39 g/mol. Its IUPAC name is 17-[2'-tert-butyl-7'-[3-[7'-tert-butyl-4-[19-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-4,11-bis(3,5-difluorophenyl)-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]-9,9'-spirobi[fluorene]-2'-yl]-2,3-dimethylbutan-2-yl]-9,9'-spirobi[fluorene]-4-yl]-19-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-4,11-bis(4-fluorophenyl)-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-[2'-tert-butyl-7'-[3-[7'-tert-butyl-4-[19-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-4,11-bis(3,5-difluorophenyl)-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]-9,9'-spirobi[fluorene]-2'-yl]-2,3-dimethylbutan-2-yl]-9,9'-spirobi[fluorene]-4-yl]-19-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-4,11-bis(4-fluorophenyl)-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: 155467495
• Molecular Formula: C190H144F6N4S2
• Molecular Weight: 2661.39 g/mol
• Exact Mass: 2659.07
• IUPAC Name: 17-[2'-tert-butyl-7'-[3-[7'-tert-butyl-4-[19-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-4,11-bis(3,5-difluorophenyl)-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]-9,9'-spirobi[fluorene]-2'-yl]-2,3-dimethylbutan-2-yl]-9,9'-spirobi[fluorene]-4-yl]-19-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-4,11-bis(4-fluorophenyl)-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: CC(C)(C)c1ccc2c(c1)C1(c3cc(C(C)(C)C)ccc3-2)c2ccccc2-c2c(-c3sc(-c4cccc5c4-c4ccccc4C54c5cc(C(C)(C)C)ccc5-c5ccc(C(C)(C)C(C)(C)c6ccc7c(c6)C6(c8cc(C(C)(C)C)ccc8-7)c7ccccc7-c7c(-c8sc(-c9cccc%10c9-c9ccccc9C%109c%10cc(C(C)(C)C)ccc%10-c%10ccc(C(C)(C)C)cc%109)c9nc%10c%11cc(-c%12cc(F)cc(F)c%12)ccc%11c%11ccc(-c%12cc(F)cc(F)c%12)cc%11c%10nc89)cccc76)cc54)c4nc5c6cc(-c7ccc(F)cc7)ccc6c6ccc(-c7ccc(F)cc7)cc6c5nc34)cccc21
• InChI: InChI=1S/C190H144F6N4S2/c1-179(2,3)109-59-75-127-128-76-60-110(180(4,5)6)92-156(128)187(155(127)91-109)147-43-27-23-35-135(147)163-139(39-31-47-151(163)187)175-171-172(198-168-144-88-104(102-53-69-118(192)70-54-102)56-72-124(144)123-71-55-103(87-143(123)167(168)197-171)101-51-67-117(191)68-52-101)177(201-175)141-41-33-49-153-165(141)137-37-25-29-45-149(137)189(153)159-95-113(183(13,14)15)63-79-131(159)133-81-65-115(97-161(133)189)185(19,20)186(21,22)116-66-82-134-132-80-64-114(184(16,17)18)96-160(132)190(162(134)98-116)150-46-30-26-38-138(150)166-142(42-34-50-154(166)190)178-174-173(199-169-145-89-105(107-83-119(193)99-120(194)84-107)57-73-125(145)126-74-58-106(90-146(126)170(169)200-174)108-85-121(195)100-122(196)86-108)176(202-178)140-40-32-48-152-164(140)136-36-24-28-44-148(136)188(152)157-93-111(181(7,8)9)61-77-129(157)130-78-62-112(94-158(130)188)182(10,11)12/h23-100H,1-22H3
• InChIKey: IIVRSKZWXWZCSO-UHFFFAOYSA-N
• XLogP: 51.20
• TPSA: 51.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 202
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2661.39
LogP ≤ 5	51.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17-[2'-tert-butyl-7'-[3-[7'-tert-butyl-4-[19-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-4,11-bis(3,5-difluorophenyl)-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]-9,9'-spirobi[fluorene]-2'-yl]-2,3-dimethylbutan-2-yl]-9,9'-spirobi[fluorene]-4-yl]-19-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-4,11-bis(4-fluorophenyl)-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-[2'-tert-butyl-7'-[3-[7'-tert-butyl-4-[19-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-4,11-bis(3,5-difluorophenyl)-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]-9,9'-spirobi[fluorene]-2'-yl]-2,3-dimethylbutan-2-yl]-9,9'-spirobi[fluorene]-4-yl]-19-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-4,11-bis(4-fluorophenyl)-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 155467495) is 17-[2'-tert-butyl-7'-[3-[7'-tert-butyl-4-[19-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-4,11-bis(3,5-difluorophenyl)-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]-9,9'-spirobi[fluorene]-2'-yl]-2,3-dimethylbutan-2-yl]-9,9'-spirobi[fluorene]-4-yl]-19-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-4,11-bis(4-fluorophenyl)-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-[2'-tert-butyl-7'-[3-[7'-tert-butyl-4-[19-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-4,11-bis(3,5-difluorophenyl)-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]-9,9'-spirobi[fluorene]-2'-yl]-2,3-dimethylbutan-2-yl]-9,9'-spirobi[fluorene]-4-yl]-19-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-4,11-bis(4-fluorophenyl)-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-[2'-tert-butyl-7'-[3-[7'-tert-butyl-4-[19-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-4,11-bis(3,5-difluorophenyl)-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]-9,9'-spirobi[fluorene]-2'-yl]-2,3-dimethylbutan-2-yl]-9,9'-spirobi[fluorene]-4-yl]-19-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-4,11-bis(4-fluorophenyl)-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 CC(C)(C)c1ccc2c(c1)C1(c3cc(C(C)(C)C)ccc3-2)c2ccccc2-c2c(-c3sc(-c4cccc5c4-c4ccccc4C54c5cc(C(C)(C)C)ccc5-c5ccc(C(C)(C)C(C)(C)c6ccc7c(c6)C6(c8cc(C(C)(C)C)ccc8-7)c7ccccc7-c7c(-c8sc(-c9cccc%10c9-c9ccccc9C%109c%10cc(C(C)(C)C)ccc%10-c%10ccc(C(C)(C)C)cc%109)c9nc%10c%11cc(-c%12cc(F)cc(F)c%12)ccc%11c%11ccc(-c%12cc(F)cc(F)c%12)cc%11c%10nc89)cccc76)cc54)c4nc5c6cc(-c7ccc(F)cc7)ccc6c6ccc(-c7ccc(F)cc7)cc6c5nc34)cccc21.

What is the InChIKey of 17-[2'-tert-butyl-7'-[3-[7'-tert-butyl-4-[19-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-4,11-bis(3,5-difluorophenyl)-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]-9,9'-spirobi[fluorene]-2'-yl]-2,3-dimethylbutan-2-yl]-9,9'-spirobi[fluorene]-4-yl]-19-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-4,11-bis(4-fluorophenyl)-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 IIVRSKZWXWZCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C190H144F6N4S2/c1-179(2,3)109-59-75-127-128-76-60-110(180(4,5)6)92-156(128)187(155(127)91-109)147-43-27-23-35-135(147)163-139(39-31-47-151(163)187)175-171-172(198-168-144-88-104(102-53-69-118(192)70-54-102)56-72-124(144)123-71-55-103(87-143(123)167(168)197-171)101-51-67-117(191)68-52-101)177(201-175)141-41-33-49-153-165(141)137-37-25-29-45-149(137)189(153)159-95-113(183(13,14)15)63-79-131(159)133-81-65-115(97-161(133)189)185(19,20)186(21,22)116-66-82-134-132-80-64-114(184(16,17)18)96-160(132)190(162(134)98-116)150-46-30-26-38-138(150)166-142(42-34-50-154(166)190)178-174-173(199-169-145-89-105(107-83-119(193)99-120(194)84-107)57-73-125(145)126-74-58-106(90-146(126)170(169)200-174)108-85-121(195)100-122(196)86-108)176(202-178)140-40-32-48-152-164(140)136-36-24-28-44-148(136)188(152)157-93-111(181(7,8)9)61-77-129(157)130-78-62-112(94-158(130)188)182(10,11)12/h23-100H,1-22H3.

What are the key properties of 17-[2'-tert-butyl-7'-[3-[7'-tert-butyl-4-[19-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-4,11-bis(3,5-difluorophenyl)-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]-9,9'-spirobi[fluorene]-2'-yl]-2,3-dimethylbutan-2-yl]-9,9'-spirobi[fluorene]-4-yl]-19-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-4,11-bis(4-fluorophenyl)-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-[2'-tert-butyl-7'-[3-[7'-tert-butyl-4-[19-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-4,11-bis(3,5-difluorophenyl)-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]-9,9'-spirobi[fluorene]-2'-yl]-2,3-dimethylbutan-2-yl]-9,9'-spirobi[fluorene]-4-yl]-19-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-4,11-bis(4-fluorophenyl)-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 2661.39 g/mol, XLogP of 51.20, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 17-[2'-tert-butyl-7'-[3-[7'-tert-butyl-4-[19-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-4,11-bis(3,5-difluorophenyl)-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]-9,9'-spirobi[fluorene]-2'-yl]-2,3-dimethylbutan-2-yl]-9,9'-spirobi[fluorene]-4-yl]-19-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-4,11-bis(4-fluorophenyl)-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 155467495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).