17,19-bis[9,9-bis(4-methoxyphenyl)fluoren-4-yl]-4,11-bis(2-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

C84H56F2N2O4S — CID 155467434

IUPAC17,19-bis[9,9-bis(4-methoxyphenyl)fluoren-4-yl]-4,11-bis(2-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
SMILESCOc1ccc(C2(c3ccc(OC)cc3)c3ccccc3-c3c(-c4sc(-c5cccc6c5-c5ccccc5C6(c5ccc(OC)cc5)c5ccc(OC)cc5)c5nc6c7cc(-c8ccccc8F)ccc7c7ccc(-c8ccccc8F)cc7c6nc45)cccc32)cc1
InChIInChI=1S/C84H56F2N2O4S/c1-89-55-37-29-51(30-38-55)83(52-31-39-56(90-2)40-32-52)69-21-9-5-17-63(69)75-65(19-13-23-71(75)83)81-79-80(88-78-68-48-50(60-16-8-12-26-74(60)86)28-46-62(68)61-45-27-49(47-67(61)77(78)87-79)59-15-7-11-25-73(59)85)82(93-81)66-20-14-24-72-76(66)64-18-6-10-22-70(64)84(72,53-33-41-57(91-3)42-34-53)54-35-43-58(92-4)44-36-54/h5-48H,1-4H3
InChIKeyHAKSPOQLOBDFKD-UHFFFAOYSA-N
MW1227.44 g/mol
LogP20.86
Rot. Bonds12

About 17,19-bis[9,9-bis(4-methoxyphenyl)fluoren-4-yl]-4,11-bis(2-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-bis(4-methoxyphenyl)fluoren-4-yl]-4,11-bis(2-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 155467434) has the molecular formula C84H56F2N2O4S and a molecular weight of 1227.44 g/mol. Its IUPAC name is 17,19-bis[9,9-bis(4-methoxyphenyl)fluoren-4-yl]-4,11-bis(2-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 Name17,19-bis[9,9-bis(4-methoxyphenyl)fluoren-4-yl]-4,11-bis(2-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 CID155467434
Molecular FormulaC84H56F2N2O4S
Molecular Weight1227.44 g/mol
Exact Mass1226.39
IUPAC Name17,19-bis[9,9-bis(4-methoxyphenyl)fluoren-4-yl]-4,11-bis(2-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
SMILESCOc1ccc(C2(c3ccc(OC)cc3)c3ccccc3-c3c(-c4sc(-c5cccc6c5-c5ccccc5C6(c5ccc(OC)cc5)c5ccc(OC)cc5)c5nc6c7cc(-c8ccccc8F)ccc7c7ccc(-c8ccccc8F)cc7c6nc45)cccc32)cc1
InChIInChI=1S/C84H56F2N2O4S/c1-89-55-37-29-51(30-38-55)83(52-31-39-56(90-2)40-32-52)69-21-9-5-17-63(69)75-65(19-13-23-71(75)83)81-79-80(88-78-68-48-50(60-16-8-12-26-74(60)86)28-46-62(68)61-45-27-49(47-67(61)77(78)87-79)59-15-7-11-25-73(59)85)82(93-81)66-20-14-24-72-76(66)64-18-6-10-22-70(64)84(72,53-33-41-57(91-3)42-34-53)54-35-43-58(92-4)44-36-54/h5-48H,1-4H3
InChIKeyHAKSPOQLOBDFKD-UHFFFAOYSA-N
XLogP20.86
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001227.44
LogP ≤ 520.86
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]-4,11-bis(2-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 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]-4,11-bis(2-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 17,19-bis[9,9-bis(4-methoxyphenyl)fluoren-4-yl]-4,11-bis(2-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 155467434) is 17,19-bis[9,9-bis(4-methoxyphenyl)fluoren-4-yl]-4,11-bis(2-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 17,19-bis[9,9-bis(4-methoxyphenyl)fluoren-4-yl]-4,11-bis(2-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 17,19-bis[9,9-bis(4-methoxyphenyl)fluoren-4-yl]-4,11-bis(2-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 COc1ccc(C2(c3ccc(OC)cc3)c3ccccc3-c3c(-c4sc(-c5cccc6c5-c5ccccc5C6(c5ccc(OC)cc5)c5ccc(OC)cc5)c5nc6c7cc(-c8ccccc8F)ccc7c7ccc(-c8ccccc8F)cc7c6nc45)cccc32)cc1.
What is the InChIKey of 17,19-bis[9,9-bis(4-methoxyphenyl)fluoren-4-yl]-4,11-bis(2-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 HAKSPOQLOBDFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H56F2N2O4S/c1-89-55-37-29-51(30-38-55)83(52-31-39-56(90-2)40-32-52)69-21-9-5-17-63(69)75-65(19-13-23-71(75)83)81-79-80(88-78-68-48-50(60-16-8-12-26-74(60)86)28-46-62(68)61-45-27-49(47-67(61)77(78)87-79)59-15-7-11-25-73(59)85)82(93-81)66-20-14-24-72-76(66)64-18-6-10-22-70(64)84(72,53-33-41-57(91-3)42-34-53)54-35-43-58(92-4)44-36-54/h5-48H,1-4H3.
What are the key properties of 17,19-bis[9,9-bis(4-methoxyphenyl)fluoren-4-yl]-4,11-bis(2-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-bis(4-methoxyphenyl)fluoren-4-yl]-4,11-bis(2-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 1227.44 g/mol, XLogP of 20.86, 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]-4,11-bis(2-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 155467434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).