10-[3-[4-(18-oxo-5,10,16-triphenyl-1,14,16-triazapentacyclo[10.6.1.02,7.08,19.013,17]nonadeca-2(7),3,5,8(19),9,11,13(17),14-octaen-15-yl)phenyl]phenyl]-5,15-diphenyl-16-thia-1-azapentacyclo[10.6.1.02,7.08,19.013,17]nonadeca-2(7),3,5,8(19),9,11,13(17),14-octaen-18-one

C75H44N4O2S — CID 123386769

IUPAC10-[3-[4-(18-oxo-5,10,16-triphenyl-1,14,16-triazapentacyclo[10.6.1.02,7.08,19.013,17]nonadeca-2(7),3,5,8(19),9,11,13(17),14-octaen-15-yl)phenyl]phenyl]-5,15-diphenyl-16-thia-1-azapentacyclo[10.6.1.02,7.08,19.013,17]nonadeca-2(7),3,5,8(19),9,11,13(17),14-octaen-18-one
SMILESO=c1c2sc(-c3ccccc3)cc2c2cc(-c3cccc(-c4ccc(-c5nc6c7cc(-c8ccccc8)cc8c9cc(-c%10ccccc%10)ccc9n(c(=O)c6n5-c5ccccc5)c87)cc4)c3)cc3c4cc(-c5ccccc5)ccc4n1c23
InChIInChI=1S/C75H44N4O2S/c80-74-71-68(64-43-55(47-21-10-3-11-22-47)40-61-59-39-53(45-17-6-1-7-18-45)33-35-65(59)78(74)70(61)64)76-73(77(71)57-27-14-5-15-28-57)50-31-29-48(30-32-50)51-25-16-26-52(37-51)56-41-60-58-38-54(46-19-8-2-9-20-46)34-36-66(58)79-69(60)62(42-56)63-44-67(82-72(63)75(79)81)49-23-12-4-13-24-49/h1-44H
InChIKeyFTGHWGCFPNQVFQ-UHFFFAOYSA-N
MW1065.27 g/mol
LogP18.62
Rot. Bonds8

About 10-[3-[4-(18-oxo-5,10,16-triphenyl-1,14,16-triazapentacyclo[10.6.1.02,7.08,19.013,17]nonadeca-2(7),3,5,8(19),9,11,13(17),14-octaen-15-yl)phenyl]phenyl]-5,15-diphenyl-16-thia-1-azapentacyclo[10.6.1.02,7.08,19.013,17]nonadeca-2(7),3,5,8(19),9,11,13(17),14-octaen-18-one

10-[3-[4-(18-oxo-5,10,16-triphenyl-1,14,16-triazapentacyclo[10.6.1.02,7.08,19.013,17]nonadeca-2(7),3,5,8(19),9,11,13(17),14-octaen-15-yl)phenyl]phenyl]-5,15-diphenyl-16-thia-1-azapentacyclo[10.6.1.02,7.08,19.013,17]nonadeca-2(7),3,5,8(19),9,11,13(17),14-octaen-18-one (PubChem CID 123386769) has the molecular formula C75H44N4O2S and a molecular weight of 1065.27 g/mol. Its IUPAC name is 10-[3-[4-(18-oxo-5,10,16-triphenyl-1,14,16-triazapentacyclo[10.6.1.02,7.08,19.013,17]nonadeca-2(7),3,5,8(19),9,11,13(17),14-octaen-15-yl)phenyl]phenyl]-5,15-diphenyl-16-thia-1-azapentacyclo[10.6.1.02,7.08,19.013,17]nonadeca-2(7),3,5,8(19),9,11,13(17),14-octaen-18-one.

Molecular Properties

Compound Name10-[3-[4-(18-oxo-5,10,16-triphenyl-1,14,16-triazapentacyclo[10.6.1.02,7.08,19.013,17]nonadeca-2(7),3,5,8(19),9,11,13(17),14-octaen-15-yl)phenyl]phenyl]-5,15-diphenyl-16-thia-1-azapentacyclo[10.6.1.02,7.08,19.013,17]nonadeca-2(7),3,5,8(19),9,11,13(17),14-octaen-18-one
PubChem CID123386769
Molecular FormulaC75H44N4O2S
Molecular Weight1065.27 g/mol
Exact Mass1064.32
IUPAC Name10-[3-[4-(18-oxo-5,10,16-triphenyl-1,14,16-triazapentacyclo[10.6.1.02,7.08,19.013,17]nonadeca-2(7),3,5,8(19),9,11,13(17),14-octaen-15-yl)phenyl]phenyl]-5,15-diphenyl-16-thia-1-azapentacyclo[10.6.1.02,7.08,19.013,17]nonadeca-2(7),3,5,8(19),9,11,13(17),14-octaen-18-one
SMILESO=c1c2sc(-c3ccccc3)cc2c2cc(-c3cccc(-c4ccc(-c5nc6c7cc(-c8ccccc8)cc8c9cc(-c%10ccccc%10)ccc9n(c(=O)c6n5-c5ccccc5)c87)cc4)c3)cc3c4cc(-c5ccccc5)ccc4n1c23
InChIInChI=1S/C75H44N4O2S/c80-74-71-68(64-43-55(47-21-10-3-11-22-47)40-61-59-39-53(45-17-6-1-7-18-45)33-35-65(59)78(74)70(61)64)76-73(77(71)57-27-14-5-15-28-57)50-31-29-48(30-32-50)51-25-16-26-52(37-51)56-41-60-58-38-54(46-19-8-2-9-20-46)34-36-66(58)79-69(60)62(42-56)63-44-67(82-72(63)75(79)81)49-23-12-4-13-24-49/h1-44H
InChIKeyFTGHWGCFPNQVFQ-UHFFFAOYSA-N
XLogP18.62
TPSA60.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001065.27
LogP ≤ 518.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 10-[3-[4-(18-oxo-5,10,16-triphenyl-1,14,16-triazapentacyclo[10.6.1.02,7.08,19.013,17]nonadeca-2(7),3,5,8(19),9,11,13(17),14-octaen-15-yl)phenyl]phenyl]-5,15-diphenyl-16-thia-1-azapentacyclo[10.6.1.02,7.08,19.013,17]nonadeca-2(7),3,5,8(19),9,11,13(17),14-octaen-18-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[3-[4-(18-oxo-5,10,16-triphenyl-1,14,16-triazapentacyclo[10.6.1.02,7.08,19.013,17]nonadeca-2(7),3,5,8(19),9,11,13(17),14-octaen-15-yl)phenyl]phenyl]-5,15-diphenyl-16-thia-1-azapentacyclo[10.6.1.02,7.08,19.013,17]nonadeca-2(7),3,5,8(19),9,11,13(17),14-octaen-18-one?
The IUPAC name of 10-[3-[4-(18-oxo-5,10,16-triphenyl-1,14,16-triazapentacyclo[10.6.1.02,7.08,19.013,17]nonadeca-2(7),3,5,8(19),9,11,13(17),14-octaen-15-yl)phenyl]phenyl]-5,15-diphenyl-16-thia-1-azapentacyclo[10.6.1.02,7.08,19.013,17]nonadeca-2(7),3,5,8(19),9,11,13(17),14-octaen-18-one (CID 123386769) is 10-[3-[4-(18-oxo-5,10,16-triphenyl-1,14,16-triazapentacyclo[10.6.1.02,7.08,19.013,17]nonadeca-2(7),3,5,8(19),9,11,13(17),14-octaen-15-yl)phenyl]phenyl]-5,15-diphenyl-16-thia-1-azapentacyclo[10.6.1.02,7.08,19.013,17]nonadeca-2(7),3,5,8(19),9,11,13(17),14-octaen-18-one.
What is the SMILES notation for 10-[3-[4-(18-oxo-5,10,16-triphenyl-1,14,16-triazapentacyclo[10.6.1.02,7.08,19.013,17]nonadeca-2(7),3,5,8(19),9,11,13(17),14-octaen-15-yl)phenyl]phenyl]-5,15-diphenyl-16-thia-1-azapentacyclo[10.6.1.02,7.08,19.013,17]nonadeca-2(7),3,5,8(19),9,11,13(17),14-octaen-18-one?
The canonical SMILES for 10-[3-[4-(18-oxo-5,10,16-triphenyl-1,14,16-triazapentacyclo[10.6.1.02,7.08,19.013,17]nonadeca-2(7),3,5,8(19),9,11,13(17),14-octaen-15-yl)phenyl]phenyl]-5,15-diphenyl-16-thia-1-azapentacyclo[10.6.1.02,7.08,19.013,17]nonadeca-2(7),3,5,8(19),9,11,13(17),14-octaen-18-one is O=c1c2sc(-c3ccccc3)cc2c2cc(-c3cccc(-c4ccc(-c5nc6c7cc(-c8ccccc8)cc8c9cc(-c%10ccccc%10)ccc9n(c(=O)c6n5-c5ccccc5)c87)cc4)c3)cc3c4cc(-c5ccccc5)ccc4n1c23.
What is the InChIKey of 10-[3-[4-(18-oxo-5,10,16-triphenyl-1,14,16-triazapentacyclo[10.6.1.02,7.08,19.013,17]nonadeca-2(7),3,5,8(19),9,11,13(17),14-octaen-15-yl)phenyl]phenyl]-5,15-diphenyl-16-thia-1-azapentacyclo[10.6.1.02,7.08,19.013,17]nonadeca-2(7),3,5,8(19),9,11,13(17),14-octaen-18-one?
The InChIKey is FTGHWGCFPNQVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H44N4O2S/c80-74-71-68(64-43-55(47-21-10-3-11-22-47)40-61-59-39-53(45-17-6-1-7-18-45)33-35-65(59)78(74)70(61)64)76-73(77(71)57-27-14-5-15-28-57)50-31-29-48(30-32-50)51-25-16-26-52(37-51)56-41-60-58-38-54(46-19-8-2-9-20-46)34-36-66(58)79-69(60)62(42-56)63-44-67(82-72(63)75(79)81)49-23-12-4-13-24-49/h1-44H.
What are the key properties of 10-[3-[4-(18-oxo-5,10,16-triphenyl-1,14,16-triazapentacyclo[10.6.1.02,7.08,19.013,17]nonadeca-2(7),3,5,8(19),9,11,13(17),14-octaen-15-yl)phenyl]phenyl]-5,15-diphenyl-16-thia-1-azapentacyclo[10.6.1.02,7.08,19.013,17]nonadeca-2(7),3,5,8(19),9,11,13(17),14-octaen-18-one?
10-[3-[4-(18-oxo-5,10,16-triphenyl-1,14,16-triazapentacyclo[10.6.1.02,7.08,19.013,17]nonadeca-2(7),3,5,8(19),9,11,13(17),14-octaen-15-yl)phenyl]phenyl]-5,15-diphenyl-16-thia-1-azapentacyclo[10.6.1.02,7.08,19.013,17]nonadeca-2(7),3,5,8(19),9,11,13(17),14-octaen-18-one has a molecular weight of 1065.27 g/mol, XLogP of 18.62, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-[4-(18-oxo-5,10,16-triphenyl-1,14,16-triazapentacyclo[10.6.1.02,7.08,19.013,17]nonadeca-2(7),3,5,8(19),9,11,13(17),14-octaen-15-yl)phenyl]phenyl]-5,15-diphenyl-16-thia-1-azapentacyclo[10.6.1.02,7.08,19.013,17]nonadeca-2(7),3,5,8(19),9,11,13(17),14-octaen-18-one is sourced from PubChem (CID 123386769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).