17,19-bis[9,9-bis[4-(4-ethenylphenoxy)phenyl]fluoren-4-yl]-5,10-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;17,19-bis(9,9-dimethylfluoren-2-yl)-5-(4-methylphenyl)-10-[4-(trifluoromethyl)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-decaene

C174H115F5N4O4S2 — CID 162161957

About 17,19-bis[9,9-bis[4-(4-ethenylphenoxy)phenyl]fluoren-4-yl]-5,10-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;17,19-bis(9,9-dimethylfluoren-2-yl)-5-(4-methylphenyl)-10-[4-(trifluoromethyl)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-decaene

17,19-bis[9,9-bis[4-(4-ethenylphenoxy)phenyl]fluoren-4-yl]-5,10-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;17,19-bis(9,9-dimethylfluoren-2-yl)-5-(4-methylphenyl)-10-[4-(trifluoromethyl)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-decaene (PubChem CID 162161957) has the molecular formula C174H115F5N4O4S2 and a molecular weight of 2484.98 g/mol. Its IUPAC name is 17,19-bis[9,9-bis[4-(4-ethenylphenoxy)phenyl]fluoren-4-yl]-5,10-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;17,19-bis(9,9-dimethylfluoren-2-yl)-5-(4-methylphenyl)-10-[4-(trifluoromethyl)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-decaene.

Molecular Properties

• Compound Name: 17,19-bis[9,9-bis[4-(4-ethenylphenoxy)phenyl]fluoren-4-yl]-5,10-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;17,19-bis(9,9-dimethylfluoren-2-yl)-5-(4-methylphenyl)-10-[4-(trifluoromethyl)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-decaene
• PubChem CID: 162161957
• Molecular Formula: C174H115F5N4O4S2
• Molecular Weight: 2484.98 g/mol
• Exact Mass: 2482.83
• IUPAC Name: 17,19-bis[9,9-bis[4-(4-ethenylphenoxy)phenyl]fluoren-4-yl]-5,10-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;17,19-bis(9,9-dimethylfluoren-2-yl)-5-(4-methylphenyl)-10-[4-(trifluoromethyl)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-decaene
• SMILES: C=Cc1ccc(Oc2ccc(C3(c4ccc(Oc5ccc(C=C)cc5)cc4)c4ccccc4-c4c(-c5sc(-c6cccc7c6-c6ccccc6C7(c6ccc(Oc7ccc(C=C)cc7)cc6)c6ccc(Oc7ccc(C=C)cc7)cc6)c6nc7c8ccc(-c9ccc(F)cc9)cc8c8cc(-c9ccc(F)cc9)ccc8c7nc56)cccc43)cc2)cc1.Cc1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C(F)(F)F)cc4)ccc2c2nc4c(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)sc(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)c4nc32)cc1
• InChI: InChI=1S/C112H72F2N2O4S.C62H43F3N2S/c1-5-69-23-49-83(50-24-69)117-87-57-37-77(38-58-87)111(78-39-59-88(60-40-78)118-84-51-25-70(6-2)26-52-84)99-19-11-9-15-93(99)103-95(17-13-21-101(103)111)109-107-108(116-106-92-66-36-76(74-33-47-82(114)48-34-74)68-98(92)97-67-75(35-65-91(97)105(106)115-107)73-31-45-81(113)46-32-73)110(121-109)96-18-14-22-102-104(96)94-16-10-12-20-100(94)112(102,79-41-61-89(62-42-79)119-85-53-27-71(7-3)28-54-85)80-43-63-90(64-44-80)120-86-55-29-72(8-4)30-56-86;1-34-14-16-35(17-15-34)37-20-28-46-48(30-37)49-31-38(36-18-24-41(25-19-36)62(63,64)65)21-29-47(49)55-54(46)66-56-57(67-55)59(40-23-27-45-43-11-7-9-13-51(43)61(4,5)53(45)33-40)68-58(56)39-22-26-44-42-10-6-8-12-50(42)60(2,3)52(44)32-39/h5-68H,1-4H2;6-33H,1-5H3
• InChIKey: ZMPKFXFZDQHDRX-UHFFFAOYSA-N
• XLogP: 48.32
• TPSA: 88.48 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 189
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2484.98
LogP ≤ 5	48.32
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 17,19-bis[9,9-bis[4-(4-ethenylphenoxy)phenyl]fluoren-4-yl]-5,10-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;17,19-bis(9,9-dimethylfluoren-2-yl)-5-(4-methylphenyl)-10-[4-(trifluoromethyl)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-decaene?

The IUPAC name of 17,19-bis[9,9-bis[4-(4-ethenylphenoxy)phenyl]fluoren-4-yl]-5,10-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;17,19-bis(9,9-dimethylfluoren-2-yl)-5-(4-methylphenyl)-10-[4-(trifluoromethyl)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-decaene (CID 162161957) is 17,19-bis[9,9-bis[4-(4-ethenylphenoxy)phenyl]fluoren-4-yl]-5,10-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;17,19-bis(9,9-dimethylfluoren-2-yl)-5-(4-methylphenyl)-10-[4-(trifluoromethyl)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-decaene.

What is the SMILES notation for 17,19-bis[9,9-bis[4-(4-ethenylphenoxy)phenyl]fluoren-4-yl]-5,10-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;17,19-bis(9,9-dimethylfluoren-2-yl)-5-(4-methylphenyl)-10-[4-(trifluoromethyl)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-decaene?

The canonical SMILES for 17,19-bis[9,9-bis[4-(4-ethenylphenoxy)phenyl]fluoren-4-yl]-5,10-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;17,19-bis(9,9-dimethylfluoren-2-yl)-5-(4-methylphenyl)-10-[4-(trifluoromethyl)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-decaene is C=Cc1ccc(Oc2ccc(C3(c4ccc(Oc5ccc(C=C)cc5)cc4)c4ccccc4-c4c(-c5sc(-c6cccc7c6-c6ccccc6C7(c6ccc(Oc7ccc(C=C)cc7)cc6)c6ccc(Oc7ccc(C=C)cc7)cc6)c6nc7c8ccc(-c9ccc(F)cc9)cc8c8cc(-c9ccc(F)cc9)ccc8c7nc56)cccc43)cc2)cc1.Cc1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C(F)(F)F)cc4)ccc2c2nc4c(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)sc(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)c4nc32)cc1.

What is the InChIKey of 17,19-bis[9,9-bis[4-(4-ethenylphenoxy)phenyl]fluoren-4-yl]-5,10-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;17,19-bis(9,9-dimethylfluoren-2-yl)-5-(4-methylphenyl)-10-[4-(trifluoromethyl)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-decaene?

The InChIKey is ZMPKFXFZDQHDRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C112H72F2N2O4S.C62H43F3N2S/c1-5-69-23-49-83(50-24-69)117-87-57-37-77(38-58-87)111(78-39-59-88(60-40-78)118-84-51-25-70(6-2)26-52-84)99-19-11-9-15-93(99)103-95(17-13-21-101(103)111)109-107-108(116-106-92-66-36-76(74-33-47-82(114)48-34-74)68-98(92)97-67-75(35-65-91(97)105(106)115-107)73-31-45-81(113)46-32-73)110(121-109)96-18-14-22-102-104(96)94-16-10-12-20-100(94)112(102,79-41-61-89(62-42-79)119-85-53-27-71(7-3)28-54-85)80-43-63-90(64-44-80)120-86-55-29-72(8-4)30-56-86;1-34-14-16-35(17-15-34)37-20-28-46-48(30-37)49-31-38(36-18-24-41(25-19-36)62(63,64)65)21-29-47(49)55-54(46)66-56-57(67-55)59(40-23-27-45-43-11-7-9-13-51(43)61(4,5)53(45)33-40)68-58(56)39-22-26-44-42-10-6-8-12-50(42)60(2,3)52(44)32-39/h5-68H,1-4H2;6-33H,1-5H3.

What are the key properties of 17,19-bis[9,9-bis[4-(4-ethenylphenoxy)phenyl]fluoren-4-yl]-5,10-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;17,19-bis(9,9-dimethylfluoren-2-yl)-5-(4-methylphenyl)-10-[4-(trifluoromethyl)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-decaene?

17,19-bis[9,9-bis[4-(4-ethenylphenoxy)phenyl]fluoren-4-yl]-5,10-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;17,19-bis(9,9-dimethylfluoren-2-yl)-5-(4-methylphenyl)-10-[4-(trifluoromethyl)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-decaene has a molecular weight of 2484.98 g/mol, XLogP of 48.32, 24 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 17,19-bis[9,9-bis[4-(4-ethenylphenoxy)phenyl]fluoren-4-yl]-5,10-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;17,19-bis(9,9-dimethylfluoren-2-yl)-5-(4-methylphenyl)-10-[4-(trifluoromethyl)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-decaene is sourced from PubChem (CID 162161957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).