5-[4-(18-oxo-9-phenyl-10-thia-1-azapentacyclo[9.7.1.02,7.08,19.012,17]nonadeca-2(7),3,5,8,11(19),12,14,16-octaen-5-yl)phenyl]-9-phenyl-10-thia-1-azapentacyclo[9.7.1.02,7.08,19.012,17]nonadeca-2(7),3,5,8,11(19),12,14,16-octaen-18-one

C52H28N2O2S2 — CID 71277241

IUPAC5-[4-(18-oxo-9-phenyl-10-thia-1-azapentacyclo[9.7.1.02,7.08,19.012,17]nonadeca-2(7),3,5,8,11(19),12,14,16-octaen-5-yl)phenyl]-9-phenyl-10-thia-1-azapentacyclo[9.7.1.02,7.08,19.012,17]nonadeca-2(7),3,5,8,11(19),12,14,16-octaen-18-one
SMILESO=c1c2ccccc2c2sc(-c3ccccc3)c3c4cc(-c5ccc(-c6ccc7c(c6)c6c(-c8ccccc8)sc8c9ccccc9c(=O)n7c86)cc5)ccc4n1c23
InChIInChI=1S/C52H28N2O2S2/c55-51-37-17-9-7-15-35(37)49-45-43(47(57-49)31-11-3-1-4-12-31)39-27-33(23-25-41(39)53(45)51)29-19-21-30(22-20-29)34-24-26-42-40(28-34)44-46-50(58-48(44)32-13-5-2-6-14-32)36-16-8-10-18-38(36)52(56)54(42)46/h1-28H
InChIKeyUVTAAYRCOTXRMH-UHFFFAOYSA-N
MW776.94 g/mol
LogP13.50
Rot. Bonds4

About 5-[4-(18-oxo-9-phenyl-10-thia-1-azapentacyclo[9.7.1.02,7.08,19.012,17]nonadeca-2(7),3,5,8,11(19),12,14,16-octaen-5-yl)phenyl]-9-phenyl-10-thia-1-azapentacyclo[9.7.1.02,7.08,19.012,17]nonadeca-2(7),3,5,8,11(19),12,14,16-octaen-18-one

5-[4-(18-oxo-9-phenyl-10-thia-1-azapentacyclo[9.7.1.02,7.08,19.012,17]nonadeca-2(7),3,5,8,11(19),12,14,16-octaen-5-yl)phenyl]-9-phenyl-10-thia-1-azapentacyclo[9.7.1.02,7.08,19.012,17]nonadeca-2(7),3,5,8,11(19),12,14,16-octaen-18-one (PubChem CID 71277241) has the molecular formula C52H28N2O2S2 and a molecular weight of 776.94 g/mol. Its IUPAC name is 5-[4-(18-oxo-9-phenyl-10-thia-1-azapentacyclo[9.7.1.02,7.08,19.012,17]nonadeca-2(7),3,5,8,11(19),12,14,16-octaen-5-yl)phenyl]-9-phenyl-10-thia-1-azapentacyclo[9.7.1.02,7.08,19.012,17]nonadeca-2(7),3,5,8,11(19),12,14,16-octaen-18-one.

Molecular Properties

Compound Name5-[4-(18-oxo-9-phenyl-10-thia-1-azapentacyclo[9.7.1.02,7.08,19.012,17]nonadeca-2(7),3,5,8,11(19),12,14,16-octaen-5-yl)phenyl]-9-phenyl-10-thia-1-azapentacyclo[9.7.1.02,7.08,19.012,17]nonadeca-2(7),3,5,8,11(19),12,14,16-octaen-18-one
PubChem CID71277241
Molecular FormulaC52H28N2O2S2
Molecular Weight776.94 g/mol
Exact Mass776.16
IUPAC Name5-[4-(18-oxo-9-phenyl-10-thia-1-azapentacyclo[9.7.1.02,7.08,19.012,17]nonadeca-2(7),3,5,8,11(19),12,14,16-octaen-5-yl)phenyl]-9-phenyl-10-thia-1-azapentacyclo[9.7.1.02,7.08,19.012,17]nonadeca-2(7),3,5,8,11(19),12,14,16-octaen-18-one
SMILESO=c1c2ccccc2c2sc(-c3ccccc3)c3c4cc(-c5ccc(-c6ccc7c(c6)c6c(-c8ccccc8)sc8c9ccccc9c(=O)n7c86)cc5)ccc4n1c23
InChIInChI=1S/C52H28N2O2S2/c55-51-37-17-9-7-15-35(37)49-45-43(47(57-49)31-11-3-1-4-12-31)39-27-33(23-25-41(39)53(45)51)29-19-21-30(22-20-29)34-24-26-42-40(28-34)44-46-50(58-48(44)32-13-5-2-6-14-32)36-16-8-10-18-38(36)52(56)54(42)46/h1-28H
InChIKeyUVTAAYRCOTXRMH-UHFFFAOYSA-N
XLogP13.50
TPSA42.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.94
LogP ≤ 513.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[4-(18-oxo-9-phenyl-10-thia-1-azapentacyclo[9.7.1.02,7.08,19.012,17]nonadeca-2(7),3,5,8,11(19),12,14,16-octaen-5-yl)phenyl]-9-phenyl-10-thia-1-azapentacyclo[9.7.1.02,7.08,19.012,17]nonadeca-2(7),3,5,8,11(19),12,14,16-octaen-18-one with MolForge

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Related Compounds

6-(4-(9,9-Dibutyl-9h-fluoren-2-yl)-4h-dithieno[3,2-b:2',3'-d]pyrrol-2-yl)-2-(9-ethyl-9h-carbazol-3-yl)-1h-benzo[de]isoquinoline-1,3(2h)-dione
CID 134814095
4-(9,9-Dibutyl-9h-fluoren-2-yl)-6-(2-(9-ethyl-9h-carbazol-3-yl)-1,3-dioxo-2,3-dihydro-1h-benzo[de]isoquinolin-6-yl)-4h-dithieno[3,2-b:2',3'-d]pyrrole-2-carbaldehyde
CID 134814096
1-[21-Acetyl-5,18-bis(4-methylphenyl)-13,26-dithia-5,18-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaen-8-yl]ethanone
CID 58339857
1-[21-Acetyl-13,26-bis(4-methylphenyl)-5,18-dithia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaen-8-yl]ethanone
CID 58340043
9-Dibenzothiophen-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one
CID 68210432
10-(5,5-Dioxodibenzothiophen-3-yl)-5-(5,5-dioxo-2,3-dihydrodibenzothiophen-3-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one
CID 68210473
11-(9-Phenyl-4b,8a-dihydrocarbazol-3-yl)-5-(9-phenylcarbazol-3-yl)-8-thia-1-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-20-one
CID 68210505
10-Dibenzothiophen-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one
CID 68210511
9-Dibenzothiophen-2-yl-4-thia-1-azapentacyclo[9.7.1.02,6.07,19.012,17]nonadeca-2,5,7,9,11(19),12,14,16-octaen-18-one
CID 68210529
5,10,15-Triphenyl-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 68210538
3-Phenyl-4-thia-1-azapentacyclo[9.7.1.02,6.07,19.012,17]nonadeca-2,5,7,9,11(19),12,14,16-octaen-18-one
CID 68210543
5-Thia-1-azapentacyclo[9.7.1.02,6.07,19.012,17]nonadeca-2(6),3,7,9,11(19),12,14,16-octaen-18-one
CID 68210548

Frequently Asked Questions

What is the IUPAC name of 5-[4-(18-oxo-9-phenyl-10-thia-1-azapentacyclo[9.7.1.02,7.08,19.012,17]nonadeca-2(7),3,5,8,11(19),12,14,16-octaen-5-yl)phenyl]-9-phenyl-10-thia-1-azapentacyclo[9.7.1.02,7.08,19.012,17]nonadeca-2(7),3,5,8,11(19),12,14,16-octaen-18-one?
The IUPAC name of 5-[4-(18-oxo-9-phenyl-10-thia-1-azapentacyclo[9.7.1.02,7.08,19.012,17]nonadeca-2(7),3,5,8,11(19),12,14,16-octaen-5-yl)phenyl]-9-phenyl-10-thia-1-azapentacyclo[9.7.1.02,7.08,19.012,17]nonadeca-2(7),3,5,8,11(19),12,14,16-octaen-18-one (CID 71277241) is 5-[4-(18-oxo-9-phenyl-10-thia-1-azapentacyclo[9.7.1.02,7.08,19.012,17]nonadeca-2(7),3,5,8,11(19),12,14,16-octaen-5-yl)phenyl]-9-phenyl-10-thia-1-azapentacyclo[9.7.1.02,7.08,19.012,17]nonadeca-2(7),3,5,8,11(19),12,14,16-octaen-18-one.
What is the SMILES notation for 5-[4-(18-oxo-9-phenyl-10-thia-1-azapentacyclo[9.7.1.02,7.08,19.012,17]nonadeca-2(7),3,5,8,11(19),12,14,16-octaen-5-yl)phenyl]-9-phenyl-10-thia-1-azapentacyclo[9.7.1.02,7.08,19.012,17]nonadeca-2(7),3,5,8,11(19),12,14,16-octaen-18-one?
The canonical SMILES for 5-[4-(18-oxo-9-phenyl-10-thia-1-azapentacyclo[9.7.1.02,7.08,19.012,17]nonadeca-2(7),3,5,8,11(19),12,14,16-octaen-5-yl)phenyl]-9-phenyl-10-thia-1-azapentacyclo[9.7.1.02,7.08,19.012,17]nonadeca-2(7),3,5,8,11(19),12,14,16-octaen-18-one is O=c1c2ccccc2c2sc(-c3ccccc3)c3c4cc(-c5ccc(-c6ccc7c(c6)c6c(-c8ccccc8)sc8c9ccccc9c(=O)n7c86)cc5)ccc4n1c23.
What is the InChIKey of 5-[4-(18-oxo-9-phenyl-10-thia-1-azapentacyclo[9.7.1.02,7.08,19.012,17]nonadeca-2(7),3,5,8,11(19),12,14,16-octaen-5-yl)phenyl]-9-phenyl-10-thia-1-azapentacyclo[9.7.1.02,7.08,19.012,17]nonadeca-2(7),3,5,8,11(19),12,14,16-octaen-18-one?
The InChIKey is UVTAAYRCOTXRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H28N2O2S2/c55-51-37-17-9-7-15-35(37)49-45-43(47(57-49)31-11-3-1-4-12-31)39-27-33(23-25-41(39)53(45)51)29-19-21-30(22-20-29)34-24-26-42-40(28-34)44-46-50(58-48(44)32-13-5-2-6-14-32)36-16-8-10-18-38(36)52(56)54(42)46/h1-28H.
What are the key properties of 5-[4-(18-oxo-9-phenyl-10-thia-1-azapentacyclo[9.7.1.02,7.08,19.012,17]nonadeca-2(7),3,5,8,11(19),12,14,16-octaen-5-yl)phenyl]-9-phenyl-10-thia-1-azapentacyclo[9.7.1.02,7.08,19.012,17]nonadeca-2(7),3,5,8,11(19),12,14,16-octaen-18-one?
5-[4-(18-oxo-9-phenyl-10-thia-1-azapentacyclo[9.7.1.02,7.08,19.012,17]nonadeca-2(7),3,5,8,11(19),12,14,16-octaen-5-yl)phenyl]-9-phenyl-10-thia-1-azapentacyclo[9.7.1.02,7.08,19.012,17]nonadeca-2(7),3,5,8,11(19),12,14,16-octaen-18-one has a molecular weight of 776.94 g/mol, XLogP of 13.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(18-oxo-9-phenyl-10-thia-1-azapentacyclo[9.7.1.02,7.08,19.012,17]nonadeca-2(7),3,5,8,11(19),12,14,16-octaen-5-yl)phenyl]-9-phenyl-10-thia-1-azapentacyclo[9.7.1.02,7.08,19.012,17]nonadeca-2(7),3,5,8,11(19),12,14,16-octaen-18-one is sourced from PubChem (CID 71277241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).