8-[2-[11-[2-(2-oxochromen-8-yl)phenyl]-17,19-bis(9,9'-spirobi[fluorene]-4'-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-decaen-4-yl]phenyl]chromen-2-one

C98H54N2O4S — CID 155466896

IUPAC8-[2-[11-[2-(2-oxochromen-8-yl)phenyl]-17,19-bis(9,9'-spirobi[fluorene]-4'-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-decaen-4-yl]phenyl]chromen-2-one
SMILESO=c1ccc2cccc(-c3ccccc3-c3ccc4c5ccc(-c6ccccc6-c6cccc7ccc(=O)oc67)cc5c5nc6c(-c7cccc8c7-c7ccccc7C87c8ccccc8-c8ccccc87)sc(-c7cccc8c7-c7ccccc7C87c8ccccc8-c8ccccc87)c6nc5c4c3)c2o1
InChIInChI=1S/C98H54N2O4S/c101-85-51-47-55-21-17-33-69(93(55)103-85)61-25-3-1-23-59(61)57-45-49-63-64-50-46-58(60-24-2-4-26-62(60)70-34-18-22-56-48-52-86(102)104-94(56)70)54-76(64)90-89(75(63)53-57)99-91-92(100-90)96(74-36-20-44-84-88(74)72-32-10-16-42-82(72)98(84)79-39-13-7-29-67(79)68-30-8-14-40-80(68)98)105-95(91)73-35-19-43-83-87(73)71-31-9-15-41-81(71)97(83)77-37-11-5-27-65(77)66-28-6-12-38-78(66)97/h1-54H
InChIKeyHYNDDWIZVGPQMK-UHFFFAOYSA-N
MW1355.59 g/mol
LogP24.05
Rot. Bonds6

About 8-[2-[11-[2-(2-oxochromen-8-yl)phenyl]-17,19-bis(9,9'-spirobi[fluorene]-4'-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-decaen-4-yl]phenyl]chromen-2-one

8-[2-[11-[2-(2-oxochromen-8-yl)phenyl]-17,19-bis(9,9'-spirobi[fluorene]-4'-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-decaen-4-yl]phenyl]chromen-2-one (PubChem CID 155466896) has the molecular formula C98H54N2O4S and a molecular weight of 1355.59 g/mol. Its IUPAC name is 8-[2-[11-[2-(2-oxochromen-8-yl)phenyl]-17,19-bis(9,9'-spirobi[fluorene]-4'-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-decaen-4-yl]phenyl]chromen-2-one.

Molecular Properties

Compound Name8-[2-[11-[2-(2-oxochromen-8-yl)phenyl]-17,19-bis(9,9'-spirobi[fluorene]-4'-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-decaen-4-yl]phenyl]chromen-2-one
PubChem CID155466896
Molecular FormulaC98H54N2O4S
Molecular Weight1355.59 g/mol
Exact Mass1354.38
IUPAC Name8-[2-[11-[2-(2-oxochromen-8-yl)phenyl]-17,19-bis(9,9'-spirobi[fluorene]-4'-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-decaen-4-yl]phenyl]chromen-2-one
SMILESO=c1ccc2cccc(-c3ccccc3-c3ccc4c5ccc(-c6ccccc6-c6cccc7ccc(=O)oc67)cc5c5nc6c(-c7cccc8c7-c7ccccc7C87c8ccccc8-c8ccccc87)sc(-c7cccc8c7-c7ccccc7C87c8ccccc8-c8ccccc87)c6nc5c4c3)c2o1
InChIInChI=1S/C98H54N2O4S/c101-85-51-47-55-21-17-33-69(93(55)103-85)61-25-3-1-23-59(61)57-45-49-63-64-50-46-58(60-24-2-4-26-62(60)70-34-18-22-56-48-52-86(102)104-94(56)70)54-76(64)90-89(75(63)53-57)99-91-92(100-90)96(74-36-20-44-84-88(74)72-32-10-16-42-82(72)98(84)79-39-13-7-29-67(79)68-30-8-14-40-80(68)98)105-95(91)73-35-19-43-83-87(73)71-31-9-15-41-81(71)97(83)77-37-11-5-27-65(77)66-28-6-12-38-78(66)97/h1-54H
InChIKeyHYNDDWIZVGPQMK-UHFFFAOYSA-N
XLogP24.05
TPSA86.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms105
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001355.59
LogP ≤ 524.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 8-[2-[11-[2-(2-oxochromen-8-yl)phenyl]-17,19-bis(9,9'-spirobi[fluorene]-4'-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-decaen-4-yl]phenyl]chromen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[2-[11-[2-(2-oxochromen-8-yl)phenyl]-17,19-bis(9,9'-spirobi[fluorene]-4'-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-decaen-4-yl]phenyl]chromen-2-one?
The IUPAC name of 8-[2-[11-[2-(2-oxochromen-8-yl)phenyl]-17,19-bis(9,9'-spirobi[fluorene]-4'-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-decaen-4-yl]phenyl]chromen-2-one (CID 155466896) is 8-[2-[11-[2-(2-oxochromen-8-yl)phenyl]-17,19-bis(9,9'-spirobi[fluorene]-4'-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-decaen-4-yl]phenyl]chromen-2-one.
What is the SMILES notation for 8-[2-[11-[2-(2-oxochromen-8-yl)phenyl]-17,19-bis(9,9'-spirobi[fluorene]-4'-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-decaen-4-yl]phenyl]chromen-2-one?
The canonical SMILES for 8-[2-[11-[2-(2-oxochromen-8-yl)phenyl]-17,19-bis(9,9'-spirobi[fluorene]-4'-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-decaen-4-yl]phenyl]chromen-2-one is O=c1ccc2cccc(-c3ccccc3-c3ccc4c5ccc(-c6ccccc6-c6cccc7ccc(=O)oc67)cc5c5nc6c(-c7cccc8c7-c7ccccc7C87c8ccccc8-c8ccccc87)sc(-c7cccc8c7-c7ccccc7C87c8ccccc8-c8ccccc87)c6nc5c4c3)c2o1.
What is the InChIKey of 8-[2-[11-[2-(2-oxochromen-8-yl)phenyl]-17,19-bis(9,9'-spirobi[fluorene]-4'-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-decaen-4-yl]phenyl]chromen-2-one?
The InChIKey is HYNDDWIZVGPQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H54N2O4S/c101-85-51-47-55-21-17-33-69(93(55)103-85)61-25-3-1-23-59(61)57-45-49-63-64-50-46-58(60-24-2-4-26-62(60)70-34-18-22-56-48-52-86(102)104-94(56)70)54-76(64)90-89(75(63)53-57)99-91-92(100-90)96(74-36-20-44-84-88(74)72-32-10-16-42-82(72)98(84)79-39-13-7-29-67(79)68-30-8-14-40-80(68)98)105-95(91)73-35-19-43-83-87(73)71-31-9-15-41-81(71)97(83)77-37-11-5-27-65(77)66-28-6-12-38-78(66)97/h1-54H.
What are the key properties of 8-[2-[11-[2-(2-oxochromen-8-yl)phenyl]-17,19-bis(9,9'-spirobi[fluorene]-4'-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-decaen-4-yl]phenyl]chromen-2-one?
8-[2-[11-[2-(2-oxochromen-8-yl)phenyl]-17,19-bis(9,9'-spirobi[fluorene]-4'-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-decaen-4-yl]phenyl]chromen-2-one has a molecular weight of 1355.59 g/mol, XLogP of 24.05, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[11-[2-(2-oxochromen-8-yl)phenyl]-17,19-bis(9,9'-spirobi[fluorene]-4'-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-decaen-4-yl]phenyl]chromen-2-one is sourced from PubChem (CID 155466896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).