methyl 4-[17,19-bis(9,9-diphenylfluoren-4-yl)-11-(4-methoxycarbonylphenyl)-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]benzoate

C84H54N2O4S — CID 155466927

IUPACmethyl 4-[17,19-bis(9,9-diphenylfluoren-4-yl)-11-(4-methoxycarbonylphenyl)-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]benzoate
SMILESCOC(=O)c1ccc(-c2ccc3c4ccc(-c5ccc(C(=O)OC)cc5)cc4c4nc5c(-c6cccc7c6-c6ccccc6C7(c6ccccc6)c6ccccc6)sc(-c6cccc7c6-c6ccccc6C7(c6ccccc6)c6ccccc6)c5nc4c3c2)cc1
InChIInChI=1S/C84H54N2O4S/c1-89-81(87)53-41-37-51(38-42-53)55-45-47-61-62-48-46-56(52-39-43-54(44-40-52)82(88)90-2)50-68(62)76-75(67(61)49-55)85-77-78(86-76)80(66-32-20-36-72-74(66)64-30-16-18-34-70(64)84(72,59-25-11-5-12-26-59)60-27-13-6-14-28-60)91-79(77)65-31-19-35-71-73(65)63-29-15-17-33-69(63)83(71,57-21-7-3-8-22-57)58-23-9-4-10-24-58/h3-50H,1-2H3
InChIKeyIGRWBULKCBQINC-UHFFFAOYSA-N
MW1187.43 g/mol
LogP20.12
Rot. Bonds10

About methyl 4-[17,19-bis(9,9-diphenylfluoren-4-yl)-11-(4-methoxycarbonylphenyl)-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]benzoate

methyl 4-[17,19-bis(9,9-diphenylfluoren-4-yl)-11-(4-methoxycarbonylphenyl)-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]benzoate (PubChem CID 155466927) has the molecular formula C84H54N2O4S and a molecular weight of 1187.43 g/mol. Its IUPAC name is methyl 4-[17,19-bis(9,9-diphenylfluoren-4-yl)-11-(4-methoxycarbonylphenyl)-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]benzoate.

Molecular Properties

Compound Namemethyl 4-[17,19-bis(9,9-diphenylfluoren-4-yl)-11-(4-methoxycarbonylphenyl)-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]benzoate
PubChem CID155466927
Molecular FormulaC84H54N2O4S
Molecular Weight1187.43 g/mol
Exact Mass1186.38
IUPAC Namemethyl 4-[17,19-bis(9,9-diphenylfluoren-4-yl)-11-(4-methoxycarbonylphenyl)-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]benzoate
SMILESCOC(=O)c1ccc(-c2ccc3c4ccc(-c5ccc(C(=O)OC)cc5)cc4c4nc5c(-c6cccc7c6-c6ccccc6C7(c6ccccc6)c6ccccc6)sc(-c6cccc7c6-c6ccccc6C7(c6ccccc6)c6ccccc6)c5nc4c3c2)cc1
InChIInChI=1S/C84H54N2O4S/c1-89-81(87)53-41-37-51(38-42-53)55-45-47-61-62-48-46-56(52-39-43-54(44-40-52)82(88)90-2)50-68(62)76-75(67(61)49-55)85-77-78(86-76)80(66-32-20-36-72-74(66)64-30-16-18-34-70(64)84(72,59-25-11-5-12-26-59)60-27-13-6-14-28-60)91-79(77)65-31-19-35-71-73(65)63-29-15-17-33-69(63)83(71,57-21-7-3-8-22-57)58-23-9-4-10-24-58/h3-50H,1-2H3
InChIKeyIGRWBULKCBQINC-UHFFFAOYSA-N
XLogP20.12
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001187.43
LogP ≤ 520.12
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-[17,19-bis(9,9-diphenylfluoren-4-yl)-11-(4-methoxycarbonylphenyl)-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]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[17,19-bis(9,9-diphenylfluoren-4-yl)-11-(4-methoxycarbonylphenyl)-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]benzoate?
The IUPAC name of methyl 4-[17,19-bis(9,9-diphenylfluoren-4-yl)-11-(4-methoxycarbonylphenyl)-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]benzoate (CID 155466927) is methyl 4-[17,19-bis(9,9-diphenylfluoren-4-yl)-11-(4-methoxycarbonylphenyl)-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]benzoate.
What is the SMILES notation for methyl 4-[17,19-bis(9,9-diphenylfluoren-4-yl)-11-(4-methoxycarbonylphenyl)-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]benzoate?
The canonical SMILES for methyl 4-[17,19-bis(9,9-diphenylfluoren-4-yl)-11-(4-methoxycarbonylphenyl)-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]benzoate is COC(=O)c1ccc(-c2ccc3c4ccc(-c5ccc(C(=O)OC)cc5)cc4c4nc5c(-c6cccc7c6-c6ccccc6C7(c6ccccc6)c6ccccc6)sc(-c6cccc7c6-c6ccccc6C7(c6ccccc6)c6ccccc6)c5nc4c3c2)cc1.
What is the InChIKey of methyl 4-[17,19-bis(9,9-diphenylfluoren-4-yl)-11-(4-methoxycarbonylphenyl)-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]benzoate?
The InChIKey is IGRWBULKCBQINC-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H54N2O4S/c1-89-81(87)53-41-37-51(38-42-53)55-45-47-61-62-48-46-56(52-39-43-54(44-40-52)82(88)90-2)50-68(62)76-75(67(61)49-55)85-77-78(86-76)80(66-32-20-36-72-74(66)64-30-16-18-34-70(64)84(72,59-25-11-5-12-26-59)60-27-13-6-14-28-60)91-79(77)65-31-19-35-71-73(65)63-29-15-17-33-69(63)83(71,57-21-7-3-8-22-57)58-23-9-4-10-24-58/h3-50H,1-2H3.
What are the key properties of methyl 4-[17,19-bis(9,9-diphenylfluoren-4-yl)-11-(4-methoxycarbonylphenyl)-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]benzoate?
methyl 4-[17,19-bis(9,9-diphenylfluoren-4-yl)-11-(4-methoxycarbonylphenyl)-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]benzoate has a molecular weight of 1187.43 g/mol, XLogP of 20.12, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[17,19-bis(9,9-diphenylfluoren-4-yl)-11-(4-methoxycarbonylphenyl)-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]benzoate is sourced from PubChem (CID 155466927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).