10-(3-chlorophenyl)-4-[(E)-3-[10-(3-chlorophenyl)-14-oxo-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]prop-1-enyl]-13-propan-2-yl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one

C44H36Cl2N6O2S2 — CID 129115230

IUPAC10-(3-chlorophenyl)-4-[(E)-3-[10-(3-chlorophenyl)-14-oxo-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]prop-1-enyl]-13-propan-2-yl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one
SMILESCC(C)N1C(=O)C2Cc3c([nH]c4ccc(/C=C/CN5C(=O)C6Cc7c([nH]c8ccccc78)C(c7cccc(Cl)c7)N6C5=S)cc34)C(c3cccc(Cl)c3)N2C1=S
InChIInChI=1S/C44H36Cl2N6O2S2/c1-23(2)50-42(54)36-22-32-30-18-24(15-16-34(30)48-38(32)40(52(36)44(50)56)26-10-6-12-28(46)20-26)8-7-17-49-41(53)35-21-31-29-13-3-4-14-33(29)47-37(31)39(51(35)43(49)55)25-9-5-11-27(45)19-25/h3-16,18-20,23,35-36,39-40,47-48H,17,21-22H2,1-2H3/b8-7+
InChIKeyMZDMBBJFHXLPQB-BQYQJAHWSA-N
MW815.85 g/mol
LogP8.96
Rot. Bonds6

About 10-(3-chlorophenyl)-4-[(E)-3-[10-(3-chlorophenyl)-14-oxo-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]prop-1-enyl]-13-propan-2-yl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one

10-(3-chlorophenyl)-4-[(E)-3-[10-(3-chlorophenyl)-14-oxo-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]prop-1-enyl]-13-propan-2-yl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one (PubChem CID 129115230) has the molecular formula C44H36Cl2N6O2S2 and a molecular weight of 815.85 g/mol. Its IUPAC name is 10-(3-chlorophenyl)-4-[(E)-3-[10-(3-chlorophenyl)-14-oxo-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]prop-1-enyl]-13-propan-2-yl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one.

Molecular Properties

Compound Name10-(3-chlorophenyl)-4-[(E)-3-[10-(3-chlorophenyl)-14-oxo-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]prop-1-enyl]-13-propan-2-yl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one
PubChem CID129115230
Molecular FormulaC44H36Cl2N6O2S2
Molecular Weight815.85 g/mol
Exact Mass814.17
IUPAC Name10-(3-chlorophenyl)-4-[(E)-3-[10-(3-chlorophenyl)-14-oxo-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]prop-1-enyl]-13-propan-2-yl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one
SMILESCC(C)N1C(=O)C2Cc3c([nH]c4ccc(/C=C/CN5C(=O)C6Cc7c([nH]c8ccccc78)C(c7cccc(Cl)c7)N6C5=S)cc34)C(c3cccc(Cl)c3)N2C1=S
InChIInChI=1S/C44H36Cl2N6O2S2/c1-23(2)50-42(54)36-22-32-30-18-24(15-16-34(30)48-38(32)40(52(36)44(50)56)26-10-6-12-28(46)20-26)8-7-17-49-41(53)35-21-31-29-13-3-4-14-33(29)47-37(31)39(51(35)43(49)55)25-9-5-11-27(45)19-25/h3-16,18-20,23,35-36,39-40,47-48H,17,21-22H2,1-2H3/b8-7+
InChIKeyMZDMBBJFHXLPQB-BQYQJAHWSA-N
XLogP8.96
TPSA78.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.85
LogP ≤ 58.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 10-(3-chlorophenyl)-4-[(E)-3-[10-(3-chlorophenyl)-14-oxo-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]prop-1-enyl]-13-propan-2-yl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-(3-chlorophenyl)-4-[(E)-3-[10-(3-chlorophenyl)-14-oxo-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]prop-1-enyl]-13-propan-2-yl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one?
The IUPAC name of 10-(3-chlorophenyl)-4-[(E)-3-[10-(3-chlorophenyl)-14-oxo-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]prop-1-enyl]-13-propan-2-yl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one (CID 129115230) is 10-(3-chlorophenyl)-4-[(E)-3-[10-(3-chlorophenyl)-14-oxo-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]prop-1-enyl]-13-propan-2-yl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one.
What is the SMILES notation for 10-(3-chlorophenyl)-4-[(E)-3-[10-(3-chlorophenyl)-14-oxo-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]prop-1-enyl]-13-propan-2-yl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one?
The canonical SMILES for 10-(3-chlorophenyl)-4-[(E)-3-[10-(3-chlorophenyl)-14-oxo-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]prop-1-enyl]-13-propan-2-yl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one is CC(C)N1C(=O)C2Cc3c([nH]c4ccc(/C=C/CN5C(=O)C6Cc7c([nH]c8ccccc78)C(c7cccc(Cl)c7)N6C5=S)cc34)C(c3cccc(Cl)c3)N2C1=S.
What is the InChIKey of 10-(3-chlorophenyl)-4-[(E)-3-[10-(3-chlorophenyl)-14-oxo-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]prop-1-enyl]-13-propan-2-yl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one?
The InChIKey is MZDMBBJFHXLPQB-BQYQJAHWSA-N. The full InChI is InChI=1S/C44H36Cl2N6O2S2/c1-23(2)50-42(54)36-22-32-30-18-24(15-16-34(30)48-38(32)40(52(36)44(50)56)26-10-6-12-28(46)20-26)8-7-17-49-41(53)35-21-31-29-13-3-4-14-33(29)47-37(31)39(51(35)43(49)55)25-9-5-11-27(45)19-25/h3-16,18-20,23,35-36,39-40,47-48H,17,21-22H2,1-2H3/b8-7+.
What are the key properties of 10-(3-chlorophenyl)-4-[(E)-3-[10-(3-chlorophenyl)-14-oxo-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]prop-1-enyl]-13-propan-2-yl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one?
10-(3-chlorophenyl)-4-[(E)-3-[10-(3-chlorophenyl)-14-oxo-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]prop-1-enyl]-13-propan-2-yl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one has a molecular weight of 815.85 g/mol, XLogP of 8.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3-chlorophenyl)-4-[(E)-3-[10-(3-chlorophenyl)-14-oxo-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]prop-1-enyl]-13-propan-2-yl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one is sourced from PubChem (CID 129115230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).