17,19-di(dibenzofuran-4-yl)-4,11-bis(9,9'-spirobi[fluorene]-2-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

C92H50N2O2S — CID 155466995

IUPAC17,19-di(dibenzofuran-4-yl)-4,11-bis(9,9'-spirobi[fluorene]-2-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
SMILESc1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc(-c3ccc4c5ccc(-c6ccc7c(c6)C6(c8ccccc8-c8ccccc86)c6ccccc6-7)cc5c5nc6c(-c7cccc8c7oc7ccccc78)sc(-c7cccc8c7oc7ccccc78)c6nc5c4c3)cc21
InChIInChI=1S/C92H50N2O2S/c1-9-31-73-57(19-1)58-20-2-10-32-74(58)91(73)77-35-13-5-23-61(77)63-45-41-53(49-79(63)91)51-39-43-55-56-44-40-52(54-42-46-64-62-24-6-14-36-78(62)92(80(64)50-54)75-33-11-3-21-59(75)60-22-4-12-34-76(60)92)48-72(56)84-83(71(55)47-51)93-85-86(94-84)90(70-30-18-28-68-66-26-8-16-38-82(66)96-88(68)70)97-89(85)69-29-17-27-67-65-25-7-15-37-81(65)95-87(67)69/h1-50H
InChIKeyYGJUMAXQVPIYQV-UHFFFAOYSA-N
MW1247.49 g/mol
LogP24.30
Rot. Bonds4

About 17,19-di(dibenzofuran-4-yl)-4,11-bis(9,9'-spirobi[fluorene]-2-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

17,19-di(dibenzofuran-4-yl)-4,11-bis(9,9'-spirobi[fluorene]-2-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 155466995) has the molecular formula C92H50N2O2S and a molecular weight of 1247.49 g/mol. Its IUPAC name is 17,19-di(dibenzofuran-4-yl)-4,11-bis(9,9'-spirobi[fluorene]-2-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 Name17,19-di(dibenzofuran-4-yl)-4,11-bis(9,9'-spirobi[fluorene]-2-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 CID155466995
Molecular FormulaC92H50N2O2S
Molecular Weight1247.49 g/mol
Exact Mass1246.36
IUPAC Name17,19-di(dibenzofuran-4-yl)-4,11-bis(9,9'-spirobi[fluorene]-2-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
SMILESc1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc(-c3ccc4c5ccc(-c6ccc7c(c6)C6(c8ccccc8-c8ccccc86)c6ccccc6-7)cc5c5nc6c(-c7cccc8c7oc7ccccc78)sc(-c7cccc8c7oc7ccccc78)c6nc5c4c3)cc21
InChIInChI=1S/C92H50N2O2S/c1-9-31-73-57(19-1)58-20-2-10-32-74(58)91(73)77-35-13-5-23-61(77)63-45-41-53(49-79(63)91)51-39-43-55-56-44-40-52(54-42-46-64-62-24-6-14-36-78(62)92(80(64)50-54)75-33-11-3-21-59(75)60-22-4-12-34-76(60)92)48-72(56)84-83(71(55)47-51)93-85-86(94-84)90(70-30-18-28-68-66-26-8-16-38-82(66)96-88(68)70)97-89(85)69-29-17-27-67-65-25-7-15-37-81(65)95-87(67)69/h1-50H
InChIKeyYGJUMAXQVPIYQV-UHFFFAOYSA-N
XLogP24.30
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms97
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001247.49
LogP ≤ 524.30
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-di(dibenzofuran-4-yl)-4,11-bis(9,9'-spirobi[fluorene]-2-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17,19-di(dibenzofuran-4-yl)-4,11-bis(9,9'-spirobi[fluorene]-2-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 17,19-di(dibenzofuran-4-yl)-4,11-bis(9,9'-spirobi[fluorene]-2-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 155466995) is 17,19-di(dibenzofuran-4-yl)-4,11-bis(9,9'-spirobi[fluorene]-2-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 17,19-di(dibenzofuran-4-yl)-4,11-bis(9,9'-spirobi[fluorene]-2-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 17,19-di(dibenzofuran-4-yl)-4,11-bis(9,9'-spirobi[fluorene]-2-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 c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc(-c3ccc4c5ccc(-c6ccc7c(c6)C6(c8ccccc8-c8ccccc86)c6ccccc6-7)cc5c5nc6c(-c7cccc8c7oc7ccccc78)sc(-c7cccc8c7oc7ccccc78)c6nc5c4c3)cc21.
What is the InChIKey of 17,19-di(dibenzofuran-4-yl)-4,11-bis(9,9'-spirobi[fluorene]-2-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 YGJUMAXQVPIYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H50N2O2S/c1-9-31-73-57(19-1)58-20-2-10-32-74(58)91(73)77-35-13-5-23-61(77)63-45-41-53(49-79(63)91)51-39-43-55-56-44-40-52(54-42-46-64-62-24-6-14-36-78(62)92(80(64)50-54)75-33-11-3-21-59(75)60-22-4-12-34-76(60)92)48-72(56)84-83(71(55)47-51)93-85-86(94-84)90(70-30-18-28-68-66-26-8-16-38-82(66)96-88(68)70)97-89(85)69-29-17-27-67-65-25-7-15-37-81(65)95-87(67)69/h1-50H.
What are the key properties of 17,19-di(dibenzofuran-4-yl)-4,11-bis(9,9'-spirobi[fluorene]-2-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?
17,19-di(dibenzofuran-4-yl)-4,11-bis(9,9'-spirobi[fluorene]-2-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 1247.49 g/mol, XLogP of 24.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17,19-di(dibenzofuran-4-yl)-4,11-bis(9,9'-spirobi[fluorene]-2-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 155466995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).