4-[4-[4-[17,19-bis(9,9-dimethylfluoren-4-yl)-11-[2-(2-propan-2-ylphenyl)phenyl]-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-4-yl]-3-(2-propan-2-ylphenyl)phenyl]-2-(3,5-difluorophenyl)phenyl]-11-[2-(3,5-difluorophenyl)phenyl]-17,19-bis(9,9-dimethylfluoren-4-yl)-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

C150H106F4N4S2 — CID 155467261

About 4-[4-[4-[17,19-bis(9,9-dimethylfluoren-4-yl)-11-[2-(2-propan-2-ylphenyl)phenyl]-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-4-yl]-3-(2-propan-2-ylphenyl)phenyl]-2-(3,5-difluorophenyl)phenyl]-11-[2-(3,5-difluorophenyl)phenyl]-17,19-bis(9,9-dimethylfluoren-4-yl)-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

4-[4-[4-[17,19-bis(9,9-dimethylfluoren-4-yl)-11-[2-(2-propan-2-ylphenyl)phenyl]-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-4-yl]-3-(2-propan-2-ylphenyl)phenyl]-2-(3,5-difluorophenyl)phenyl]-11-[2-(3,5-difluorophenyl)phenyl]-17,19-bis(9,9-dimethylfluoren-4-yl)-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 155467261) has the molecular formula C150H106F4N4S2 and a molecular weight of 2104.65 g/mol. Its IUPAC name is 4-[4-[4-[17,19-bis(9,9-dimethylfluoren-4-yl)-11-[2-(2-propan-2-ylphenyl)phenyl]-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-4-yl]-3-(2-propan-2-ylphenyl)phenyl]-2-(3,5-difluorophenyl)phenyl]-11-[2-(3,5-difluorophenyl)phenyl]-17,19-bis(9,9-dimethylfluoren-4-yl)-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: 4-[4-[4-[17,19-bis(9,9-dimethylfluoren-4-yl)-11-[2-(2-propan-2-ylphenyl)phenyl]-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-4-yl]-3-(2-propan-2-ylphenyl)phenyl]-2-(3,5-difluorophenyl)phenyl]-11-[2-(3,5-difluorophenyl)phenyl]-17,19-bis(9,9-dimethylfluoren-4-yl)-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: 155467261
• Molecular Formula: C150H106F4N4S2
• Molecular Weight: 2104.65 g/mol
• Exact Mass: 2102.78
• IUPAC Name: 4-[4-[4-[17,19-bis(9,9-dimethylfluoren-4-yl)-11-[2-(2-propan-2-ylphenyl)phenyl]-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-4-yl]-3-(2-propan-2-ylphenyl)phenyl]-2-(3,5-difluorophenyl)phenyl]-11-[2-(3,5-difluorophenyl)phenyl]-17,19-bis(9,9-dimethylfluoren-4-yl)-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)c1ccccc1-c1ccccc1-c1ccc2c3ccc(-c4ccc(-c5ccc(-c6ccc7c8ccc(-c9ccccc9-c9cc(F)cc(F)c9)cc8c8nc9c(-c%10cccc%11c%10-c%10ccccc%10C%11(C)C)sc(-c%10cccc%11c%10-c%10ccccc%10C%11(C)C)c9nc8c7c6)c(-c6cc(F)cc(F)c6)c5)cc4-c4ccccc4C(C)C)cc3c3nc4c(-c5cccc6c5-c5ccccc5C6(C)C)sc(-c5cccc6c5-c5ccccc5C6(C)C)c4nc3c2c1
• InChI: InChI=1S/C150H106F4N4S2/c1-81(2)95-33-13-18-38-102(95)104-40-20-17-36-98(104)86-60-66-106-108-68-62-88(78-122(108)138-136(120(106)76-86)156-140-142(158-138)146(116-48-32-56-130-134(116)112-44-24-28-52-126(112)150(130,11)12)160-144(140)114-46-30-54-128-132(114)110-42-22-26-50-124(110)148(128,7)8)101-64-58-84(74-118(101)103-39-19-14-34-96(103)82(3)4)83-57-63-100(117(73-83)90-71-93(153)80-94(154)72-90)87-61-67-107-105-65-59-85(97-35-15-16-37-99(97)89-69-91(151)79-92(152)70-89)75-119(105)135-137(121(107)77-87)157-141-139(155-135)143(113-45-29-53-127-131(113)109-41-21-25-49-123(109)147(127,5)6)159-145(141)115-47-31-55-129-133(115)111-43-23-27-51-125(111)149(129,9)10/h13-82H,1-12H3
• InChIKey: WAYFMZBPLKAGSE-UHFFFAOYSA-N
• XLogP: 42.31
• TPSA: 51.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2104.65
LogP ≤ 5	42.31
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 4-[4-[4-[17,19-bis(9,9-dimethylfluoren-4-yl)-11-[2-(2-propan-2-ylphenyl)phenyl]-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-4-yl]-3-(2-propan-2-ylphenyl)phenyl]-2-(3,5-difluorophenyl)phenyl]-11-[2-(3,5-difluorophenyl)phenyl]-17,19-bis(9,9-dimethylfluoren-4-yl)-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 4-[4-[4-[17,19-bis(9,9-dimethylfluoren-4-yl)-11-[2-(2-propan-2-ylphenyl)phenyl]-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-4-yl]-3-(2-propan-2-ylphenyl)phenyl]-2-(3,5-difluorophenyl)phenyl]-11-[2-(3,5-difluorophenyl)phenyl]-17,19-bis(9,9-dimethylfluoren-4-yl)-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 155467261) is 4-[4-[4-[17,19-bis(9,9-dimethylfluoren-4-yl)-11-[2-(2-propan-2-ylphenyl)phenyl]-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-4-yl]-3-(2-propan-2-ylphenyl)phenyl]-2-(3,5-difluorophenyl)phenyl]-11-[2-(3,5-difluorophenyl)phenyl]-17,19-bis(9,9-dimethylfluoren-4-yl)-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 4-[4-[4-[17,19-bis(9,9-dimethylfluoren-4-yl)-11-[2-(2-propan-2-ylphenyl)phenyl]-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-4-yl]-3-(2-propan-2-ylphenyl)phenyl]-2-(3,5-difluorophenyl)phenyl]-11-[2-(3,5-difluorophenyl)phenyl]-17,19-bis(9,9-dimethylfluoren-4-yl)-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 4-[4-[4-[17,19-bis(9,9-dimethylfluoren-4-yl)-11-[2-(2-propan-2-ylphenyl)phenyl]-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-4-yl]-3-(2-propan-2-ylphenyl)phenyl]-2-(3,5-difluorophenyl)phenyl]-11-[2-(3,5-difluorophenyl)phenyl]-17,19-bis(9,9-dimethylfluoren-4-yl)-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)c1ccccc1-c1ccccc1-c1ccc2c3ccc(-c4ccc(-c5ccc(-c6ccc7c8ccc(-c9ccccc9-c9cc(F)cc(F)c9)cc8c8nc9c(-c%10cccc%11c%10-c%10ccccc%10C%11(C)C)sc(-c%10cccc%11c%10-c%10ccccc%10C%11(C)C)c9nc8c7c6)c(-c6cc(F)cc(F)c6)c5)cc4-c4ccccc4C(C)C)cc3c3nc4c(-c5cccc6c5-c5ccccc5C6(C)C)sc(-c5cccc6c5-c5ccccc5C6(C)C)c4nc3c2c1.

What is the InChIKey of 4-[4-[4-[17,19-bis(9,9-dimethylfluoren-4-yl)-11-[2-(2-propan-2-ylphenyl)phenyl]-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-4-yl]-3-(2-propan-2-ylphenyl)phenyl]-2-(3,5-difluorophenyl)phenyl]-11-[2-(3,5-difluorophenyl)phenyl]-17,19-bis(9,9-dimethylfluoren-4-yl)-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 WAYFMZBPLKAGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C150H106F4N4S2/c1-81(2)95-33-13-18-38-102(95)104-40-20-17-36-98(104)86-60-66-106-108-68-62-88(78-122(108)138-136(120(106)76-86)156-140-142(158-138)146(116-48-32-56-130-134(116)112-44-24-28-52-126(112)150(130,11)12)160-144(140)114-46-30-54-128-132(114)110-42-22-26-50-124(110)148(128,7)8)101-64-58-84(74-118(101)103-39-19-14-34-96(103)82(3)4)83-57-63-100(117(73-83)90-71-93(153)80-94(154)72-90)87-61-67-107-105-65-59-85(97-35-15-16-37-99(97)89-69-91(151)79-92(152)70-89)75-119(105)135-137(121(107)77-87)157-141-139(155-135)143(113-45-29-53-127-131(113)109-41-21-25-49-123(109)147(127,5)6)159-145(141)115-47-31-55-129-133(115)111-43-23-27-51-125(111)149(129,9)10/h13-82H,1-12H3.

What are the key properties of 4-[4-[4-[17,19-bis(9,9-dimethylfluoren-4-yl)-11-[2-(2-propan-2-ylphenyl)phenyl]-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-4-yl]-3-(2-propan-2-ylphenyl)phenyl]-2-(3,5-difluorophenyl)phenyl]-11-[2-(3,5-difluorophenyl)phenyl]-17,19-bis(9,9-dimethylfluoren-4-yl)-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?

4-[4-[4-[17,19-bis(9,9-dimethylfluoren-4-yl)-11-[2-(2-propan-2-ylphenyl)phenyl]-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-4-yl]-3-(2-propan-2-ylphenyl)phenyl]-2-(3,5-difluorophenyl)phenyl]-11-[2-(3,5-difluorophenyl)phenyl]-17,19-bis(9,9-dimethylfluoren-4-yl)-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 2104.65 g/mol, XLogP of 42.31, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[17,19-bis(9,9-dimethylfluoren-4-yl)-11-[2-(2-propan-2-ylphenyl)phenyl]-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-4-yl]-3-(2-propan-2-ylphenyl)phenyl]-2-(3,5-difluorophenyl)phenyl]-11-[2-(3,5-difluorophenyl)phenyl]-17,19-bis(9,9-dimethylfluoren-4-yl)-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 155467261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).