methyl 4-[10-(4-methoxycarbonylphenyl)-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-5-yl]benzoate

C84H50N2O4S — CID 155466959

IUPACmethyl 4-[10-(4-methoxycarbonylphenyl)-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-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C(=O)OC)cc4)ccc2c2nc4c(-c5cccc6c5-c5ccccc5C65c6ccccc6-c6ccccc65)sc(-c5cccc6c5-c5ccccc5C65c6ccccc6-c6ccccc65)c4nc32)cc1
InChIInChI=1S/C84H50N2O4S/c1-89-81(87)49-37-33-47(34-38-49)51-41-43-57-63(45-51)64-46-52(48-35-39-50(40-36-48)82(88)90-2)42-44-58(64)76-75(57)85-77-78(86-76)80(62-24-16-32-72-74(62)60-22-8-14-30-70(60)84(72)67-27-11-5-19-55(67)56-20-6-12-28-68(56)84)91-79(77)61-23-15-31-71-73(61)59-21-7-13-29-69(59)83(71)65-25-9-3-17-53(65)54-18-4-10-26-66(54)83/h3-46H,1-2H3
InChIKeyGYSXLDSTAKYWNM-UHFFFAOYSA-N
MW1183.40 g/mol
LogP20.08
Rot. Bonds6

About methyl 4-[10-(4-methoxycarbonylphenyl)-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-5-yl]benzoate

methyl 4-[10-(4-methoxycarbonylphenyl)-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-5-yl]benzoate (PubChem CID 155466959) has the molecular formula C84H50N2O4S and a molecular weight of 1183.40 g/mol. Its IUPAC name is methyl 4-[10-(4-methoxycarbonylphenyl)-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-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[10-(4-methoxycarbonylphenyl)-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-5-yl]benzoate
PubChem CID155466959
Molecular FormulaC84H50N2O4S
Molecular Weight1183.40 g/mol
Exact Mass1182.35
IUPAC Namemethyl 4-[10-(4-methoxycarbonylphenyl)-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-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C(=O)OC)cc4)ccc2c2nc4c(-c5cccc6c5-c5ccccc5C65c6ccccc6-c6ccccc65)sc(-c5cccc6c5-c5ccccc5C65c6ccccc6-c6ccccc65)c4nc32)cc1
InChIInChI=1S/C84H50N2O4S/c1-89-81(87)49-37-33-47(34-38-49)51-41-43-57-63(45-51)64-46-52(48-35-39-50(40-36-48)82(88)90-2)42-44-58(64)76-75(57)85-77-78(86-76)80(62-24-16-32-72-74(62)60-22-8-14-30-70(60)84(72)67-27-11-5-19-55(67)56-20-6-12-28-68(56)84)91-79(77)61-23-15-31-71-73(61)59-21-7-13-29-69(59)83(71)65-25-9-3-17-53(65)54-18-4-10-26-66(54)83/h3-46H,1-2H3
InChIKeyGYSXLDSTAKYWNM-UHFFFAOYSA-N
XLogP20.08
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001183.40
LogP ≤ 520.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-[10-(4-methoxycarbonylphenyl)-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-5-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[10-(4-methoxycarbonylphenyl)-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-5-yl]benzoate?
The IUPAC name of methyl 4-[10-(4-methoxycarbonylphenyl)-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-5-yl]benzoate (CID 155466959) is methyl 4-[10-(4-methoxycarbonylphenyl)-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-5-yl]benzoate.
What is the SMILES notation for methyl 4-[10-(4-methoxycarbonylphenyl)-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-5-yl]benzoate?
The canonical SMILES for methyl 4-[10-(4-methoxycarbonylphenyl)-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-5-yl]benzoate is COC(=O)c1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C(=O)OC)cc4)ccc2c2nc4c(-c5cccc6c5-c5ccccc5C65c6ccccc6-c6ccccc65)sc(-c5cccc6c5-c5ccccc5C65c6ccccc6-c6ccccc65)c4nc32)cc1.
What is the InChIKey of methyl 4-[10-(4-methoxycarbonylphenyl)-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-5-yl]benzoate?
The InChIKey is GYSXLDSTAKYWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H50N2O4S/c1-89-81(87)49-37-33-47(34-38-49)51-41-43-57-63(45-51)64-46-52(48-35-39-50(40-36-48)82(88)90-2)42-44-58(64)76-75(57)85-77-78(86-76)80(62-24-16-32-72-74(62)60-22-8-14-30-70(60)84(72)67-27-11-5-19-55(67)56-20-6-12-28-68(56)84)91-79(77)61-23-15-31-71-73(61)59-21-7-13-29-69(59)83(71)65-25-9-3-17-53(65)54-18-4-10-26-66(54)83/h3-46H,1-2H3.
What are the key properties of methyl 4-[10-(4-methoxycarbonylphenyl)-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-5-yl]benzoate?
methyl 4-[10-(4-methoxycarbonylphenyl)-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-5-yl]benzoate has a molecular weight of 1183.40 g/mol, XLogP of 20.08, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[10-(4-methoxycarbonylphenyl)-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-5-yl]benzoate is sourced from PubChem (CID 155466959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).