17,19-bis(9,9-dimethylfluoren-4-yl)-5-(2-methylphenoxy)-10-[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-decaene

C62H43F3N2O2S — CID 159567744

IUPAC17,19-bis(9,9-dimethylfluoren-4-yl)-5-(2-methylphenoxy)-10-[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-decaene
SMILESCc1ccccc1Oc1ccc2c(c1)c1cc(Oc3ccccc3C(F)(F)F)ccc1c1nc3c(-c4cccc5c4-c4ccccc4C5(C)C)sc(-c4cccc5c4-c4ccccc4C5(C)C)c3nc21
InChIInChI=1S/C62H43F3N2O2S/c1-34-16-6-12-26-50(34)68-35-28-30-37-43(32-35)44-33-36(69-51-27-13-11-23-47(51)62(63,64)65)29-31-38(44)55-54(37)66-56-57(67-55)59(42-20-15-25-49-53(42)40-18-8-10-22-46(40)61(49,4)5)70-58(56)41-19-14-24-48-52(41)39-17-7-9-21-45(39)60(48,2)3/h6-33H,1-5H3
InChIKeyUHKUJJHHDHTLLW-UHFFFAOYSA-N
MW937.10 g/mol
LogP18.01
Rot. Bonds6

About 17,19-bis(9,9-dimethylfluoren-4-yl)-5-(2-methylphenoxy)-10-[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-decaene

17,19-bis(9,9-dimethylfluoren-4-yl)-5-(2-methylphenoxy)-10-[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-decaene (PubChem CID 159567744) has the molecular formula C62H43F3N2O2S and a molecular weight of 937.10 g/mol. Its IUPAC name is 17,19-bis(9,9-dimethylfluoren-4-yl)-5-(2-methylphenoxy)-10-[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-decaene.

Molecular Properties

Compound Name17,19-bis(9,9-dimethylfluoren-4-yl)-5-(2-methylphenoxy)-10-[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-decaene
PubChem CID159567744
Molecular FormulaC62H43F3N2O2S
Molecular Weight937.10 g/mol
Exact Mass936.30
IUPAC Name17,19-bis(9,9-dimethylfluoren-4-yl)-5-(2-methylphenoxy)-10-[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-decaene
SMILESCc1ccccc1Oc1ccc2c(c1)c1cc(Oc3ccccc3C(F)(F)F)ccc1c1nc3c(-c4cccc5c4-c4ccccc4C5(C)C)sc(-c4cccc5c4-c4ccccc4C5(C)C)c3nc21
InChIInChI=1S/C62H43F3N2O2S/c1-34-16-6-12-26-50(34)68-35-28-30-37-43(32-35)44-33-36(69-51-27-13-11-23-47(51)62(63,64)65)29-31-38(44)55-54(37)66-56-57(67-55)59(42-20-15-25-49-53(42)40-18-8-10-22-46(40)61(49,4)5)70-58(56)41-19-14-24-48-52(41)39-17-7-9-21-45(39)60(48,2)3/h6-33H,1-5H3
InChIKeyUHKUJJHHDHTLLW-UHFFFAOYSA-N
XLogP18.01
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500937.10
LogP ≤ 518.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 17,19-bis(9,9-dimethylfluoren-4-yl)-5-(2-methylphenoxy)-10-[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-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17,19-bis(9,9-dimethylfluoren-4-yl)-5-(2-methylphenoxy)-10-[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-decaene?
The IUPAC name of 17,19-bis(9,9-dimethylfluoren-4-yl)-5-(2-methylphenoxy)-10-[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-decaene (CID 159567744) is 17,19-bis(9,9-dimethylfluoren-4-yl)-5-(2-methylphenoxy)-10-[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-decaene.
What is the SMILES notation for 17,19-bis(9,9-dimethylfluoren-4-yl)-5-(2-methylphenoxy)-10-[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-decaene?
The canonical SMILES for 17,19-bis(9,9-dimethylfluoren-4-yl)-5-(2-methylphenoxy)-10-[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-decaene is Cc1ccccc1Oc1ccc2c(c1)c1cc(Oc3ccccc3C(F)(F)F)ccc1c1nc3c(-c4cccc5c4-c4ccccc4C5(C)C)sc(-c4cccc5c4-c4ccccc4C5(C)C)c3nc21.
What is the InChIKey of 17,19-bis(9,9-dimethylfluoren-4-yl)-5-(2-methylphenoxy)-10-[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-decaene?
The InChIKey is UHKUJJHHDHTLLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H43F3N2O2S/c1-34-16-6-12-26-50(34)68-35-28-30-37-43(32-35)44-33-36(69-51-27-13-11-23-47(51)62(63,64)65)29-31-38(44)55-54(37)66-56-57(67-55)59(42-20-15-25-49-53(42)40-18-8-10-22-46(40)61(49,4)5)70-58(56)41-19-14-24-48-52(41)39-17-7-9-21-45(39)60(48,2)3/h6-33H,1-5H3.
What are the key properties of 17,19-bis(9,9-dimethylfluoren-4-yl)-5-(2-methylphenoxy)-10-[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-decaene?
17,19-bis(9,9-dimethylfluoren-4-yl)-5-(2-methylphenoxy)-10-[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-decaene has a molecular weight of 937.10 g/mol, XLogP of 18.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17,19-bis(9,9-dimethylfluoren-4-yl)-5-(2-methylphenoxy)-10-[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-decaene is sourced from PubChem (CID 159567744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).