17,19-bis[9,9-bis(4-methoxyphenyl)fluoren-4-yl]-5,10-bis[2,4-bis(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

C88H54F12N2O4S — CID 155466919

IUPAC17,19-bis[9,9-bis(4-methoxyphenyl)fluoren-4-yl]-5,10-bis[2,4-bis(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
SMILESCOc1ccc(C2(c3ccc(OC)cc3)c3ccccc3-c3c(-c4sc(-c5cccc6c5-c5ccccc5C6(c5ccc(OC)cc5)c5ccc(OC)cc5)c5nc6c7ccc(-c8ccc(C(F)(F)F)cc8C(F)(F)F)cc7c7cc(-c8ccc(C(F)(F)F)cc8C(F)(F)F)ccc7c6nc45)cccc32)cc1
InChIInChI=1S/C88H54F12N2O4S/c1-103-55-31-21-49(22-32-55)83(50-23-33-56(104-2)34-24-50)69-15-7-5-11-63(69)75-65(13-9-17-71(75)83)81-79-80(82(107-81)66-14-10-18-72-76(66)64-12-6-8-16-70(64)84(72,51-25-35-57(105-3)36-26-51)52-27-37-58(106-4)38-28-52)102-78-62-40-20-48(60-42-30-54(86(92,93)94)46-74(60)88(98,99)100)44-68(62)67-43-47(19-39-61(67)77(78)101-79)59-41-29-53(85(89,90)91)45-73(59)87(95,96)97/h5-46H,1-4H3
InChIKeyRLGGLCLTVJPQDJ-UHFFFAOYSA-N
MW1463.45 g/mol
LogP24.65
Rot. Bonds12

About 17,19-bis[9,9-bis(4-methoxyphenyl)fluoren-4-yl]-5,10-bis[2,4-bis(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-methoxyphenyl)fluoren-4-yl]-5,10-bis[2,4-bis(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 155466919) has the molecular formula C88H54F12N2O4S and a molecular weight of 1463.45 g/mol. Its IUPAC name is 17,19-bis[9,9-bis(4-methoxyphenyl)fluoren-4-yl]-5,10-bis[2,4-bis(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 Name17,19-bis[9,9-bis(4-methoxyphenyl)fluoren-4-yl]-5,10-bis[2,4-bis(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 CID155466919
Molecular FormulaC88H54F12N2O4S
Molecular Weight1463.45 g/mol
Exact Mass1462.36
IUPAC Name17,19-bis[9,9-bis(4-methoxyphenyl)fluoren-4-yl]-5,10-bis[2,4-bis(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
SMILESCOc1ccc(C2(c3ccc(OC)cc3)c3ccccc3-c3c(-c4sc(-c5cccc6c5-c5ccccc5C6(c5ccc(OC)cc5)c5ccc(OC)cc5)c5nc6c7ccc(-c8ccc(C(F)(F)F)cc8C(F)(F)F)cc7c7cc(-c8ccc(C(F)(F)F)cc8C(F)(F)F)ccc7c6nc45)cccc32)cc1
InChIInChI=1S/C88H54F12N2O4S/c1-103-55-31-21-49(22-32-55)83(50-23-33-56(104-2)34-24-50)69-15-7-5-11-63(69)75-65(13-9-17-71(75)83)81-79-80(82(107-81)66-14-10-18-72-76(66)64-12-6-8-16-70(64)84(72,51-25-35-57(105-3)36-26-51)52-27-37-58(106-4)38-28-52)102-78-62-40-20-48(60-42-30-54(86(92,93)94)46-74(60)88(98,99)100)44-68(62)67-43-47(19-39-61(67)77(78)101-79)59-41-29-53(85(89,90)91)45-73(59)87(95,96)97/h5-46H,1-4H3
InChIKeyRLGGLCLTVJPQDJ-UHFFFAOYSA-N
XLogP24.65
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms107
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001463.45
LogP ≤ 524.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 17,19-bis[9,9-bis(4-methoxyphenyl)fluoren-4-yl]-5,10-bis[2,4-bis(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17,19-bis[9,9-bis(4-methoxyphenyl)fluoren-4-yl]-5,10-bis[2,4-bis(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-methoxyphenyl)fluoren-4-yl]-5,10-bis[2,4-bis(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 155466919) is 17,19-bis[9,9-bis(4-methoxyphenyl)fluoren-4-yl]-5,10-bis[2,4-bis(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-methoxyphenyl)fluoren-4-yl]-5,10-bis[2,4-bis(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-methoxyphenyl)fluoren-4-yl]-5,10-bis[2,4-bis(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 COc1ccc(C2(c3ccc(OC)cc3)c3ccccc3-c3c(-c4sc(-c5cccc6c5-c5ccccc5C6(c5ccc(OC)cc5)c5ccc(OC)cc5)c5nc6c7ccc(-c8ccc(C(F)(F)F)cc8C(F)(F)F)cc7c7cc(-c8ccc(C(F)(F)F)cc8C(F)(F)F)ccc7c6nc45)cccc32)cc1.
What is the InChIKey of 17,19-bis[9,9-bis(4-methoxyphenyl)fluoren-4-yl]-5,10-bis[2,4-bis(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 RLGGLCLTVJPQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H54F12N2O4S/c1-103-55-31-21-49(22-32-55)83(50-23-33-56(104-2)34-24-50)69-15-7-5-11-63(69)75-65(13-9-17-71(75)83)81-79-80(82(107-81)66-14-10-18-72-76(66)64-12-6-8-16-70(64)84(72,51-25-35-57(105-3)36-26-51)52-27-37-58(106-4)38-28-52)102-78-62-40-20-48(60-42-30-54(86(92,93)94)46-74(60)88(98,99)100)44-68(62)67-43-47(19-39-61(67)77(78)101-79)59-41-29-53(85(89,90)91)45-73(59)87(95,96)97/h5-46H,1-4H3.
What are the key properties of 17,19-bis[9,9-bis(4-methoxyphenyl)fluoren-4-yl]-5,10-bis[2,4-bis(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-methoxyphenyl)fluoren-4-yl]-5,10-bis[2,4-bis(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 1463.45 g/mol, XLogP of 24.65, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 17,19-bis[9,9-bis(4-methoxyphenyl)fluoren-4-yl]-5,10-bis[2,4-bis(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 155466919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).