methane;4-methylsulfanyl-10,11,12,13,14,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,12,14-heptaen-8-one;4-methylsulfanyl-10,12,13,14,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-8-one;5-methylsulfanyl-10,11,12,13,14,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,12,14-heptaen-8-one;5-methylsulfanyl-10,12,13,14,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-8-one

C48H40N24O4S4 — CID 159022111

IUPACmethane;4-methylsulfanyl-10,11,12,13,14,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,12,14-heptaen-8-one;4-methylsulfanyl-10,12,13,14,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-8-one;5-methylsulfanyl-10,11,12,13,14,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,12,14-heptaen-8-one;5-methylsulfanyl-10,12,13,14,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-8-one
SMILESC.C.C.C.CSc1ccc2c(c1)-c1nc3nnnn3nc1C2=O.CSc1ccc2c(c1)-c1nn3nnnc3nc1C2=O.CSc1ccc2c(c1)C(=O)c1nc3nnnn3nc1-2.CSc1ccc2c(c1)C(=O)c1nn3nnnc3nc1-2
InChIInChI=1S/4C11H6N6OS.4CH4/c1-19-5-2-3-6-7(4-5)8-9(10(6)18)12-11-13-15-16-17(11)14-8;1-19-5-2-3-6-7(4-5)8-9(10(6)18)14-17-11(12-8)13-15-16-17;1-19-5-2-3-6-7(4-5)10(18)9-8(6)14-17-11(12-9)13-15-16-17;1-19-5-2-3-6-7(4-5)10(18)9-8(6)12-11-13-15-16-17(11)14-9;;;;/h4*2-4H,1H3;4*1H4
InChIKeyJTVDNPNJTAVBEZ-UHFFFAOYSA-N
MW1145.28 g/mol
LogP5.93
Rot. Bonds4

About methane;4-methylsulfanyl-10,11,12,13,14,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,12,14-heptaen-8-one;4-methylsulfanyl-10,12,13,14,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-8-one;5-methylsulfanyl-10,11,12,13,14,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,12,14-heptaen-8-one;5-methylsulfanyl-10,12,13,14,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-8-one

methane;4-methylsulfanyl-10,11,12,13,14,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,12,14-heptaen-8-one;4-methylsulfanyl-10,12,13,14,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-8-one;5-methylsulfanyl-10,11,12,13,14,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,12,14-heptaen-8-one;5-methylsulfanyl-10,12,13,14,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-8-one (PubChem CID 159022111) has the molecular formula C48H40N24O4S4 and a molecular weight of 1145.28 g/mol. Its IUPAC name is methane;4-methylsulfanyl-10,11,12,13,14,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,12,14-heptaen-8-one;4-methylsulfanyl-10,12,13,14,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-8-one;5-methylsulfanyl-10,11,12,13,14,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,12,14-heptaen-8-one;5-methylsulfanyl-10,12,13,14,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-8-one.

Molecular Properties

Compound Namemethane;4-methylsulfanyl-10,11,12,13,14,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,12,14-heptaen-8-one;4-methylsulfanyl-10,12,13,14,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-8-one;5-methylsulfanyl-10,11,12,13,14,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,12,14-heptaen-8-one;5-methylsulfanyl-10,12,13,14,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-8-one
PubChem CID159022111
Molecular FormulaC48H40N24O4S4
Molecular Weight1145.28 g/mol
Exact Mass1144.25
IUPAC Namemethane;4-methylsulfanyl-10,11,12,13,14,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,12,14-heptaen-8-one;4-methylsulfanyl-10,12,13,14,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-8-one;5-methylsulfanyl-10,11,12,13,14,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,12,14-heptaen-8-one;5-methylsulfanyl-10,12,13,14,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-8-one
SMILESC.C.C.C.CSc1ccc2c(c1)-c1nc3nnnn3nc1C2=O.CSc1ccc2c(c1)-c1nn3nnnc3nc1C2=O.CSc1ccc2c(c1)C(=O)c1nc3nnnn3nc1-2.CSc1ccc2c(c1)C(=O)c1nn3nnnc3nc1-2
InChIInChI=1S/4C11H6N6OS.4CH4/c1-19-5-2-3-6-7(4-5)8-9(10(6)18)12-11-13-15-16-17(11)14-8;1-19-5-2-3-6-7(4-5)8-9(10(6)18)14-17-11(12-8)13-15-16-17;1-19-5-2-3-6-7(4-5)10(18)9-8(6)14-17-11(12-9)13-15-16-17;1-19-5-2-3-6-7(4-5)10(18)9-8(6)12-11-13-15-16-17(11)14-9;;;;/h4*2-4H,1H3;4*1H4
InChIKeyJTVDNPNJTAVBEZ-UHFFFAOYSA-N
XLogP5.93
TPSA343.72 Ų
H-Bond Donors
H-Bond Acceptors32
Rotatable Bonds4
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001145.28
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1032

Analyze methane;4-methylsulfanyl-10,11,12,13,14,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,12,14-heptaen-8-one;4-methylsulfanyl-10,12,13,14,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-8-one;5-methylsulfanyl-10,11,12,13,14,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,12,14-heptaen-8-one;5-methylsulfanyl-10,12,13,14,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of methane;4-methylsulfanyl-10,11,12,13,14,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,12,14-heptaen-8-one;4-methylsulfanyl-10,12,13,14,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-8-one;5-methylsulfanyl-10,11,12,13,14,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,12,14-heptaen-8-one;5-methylsulfanyl-10,12,13,14,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-8-one?
The IUPAC name of methane;4-methylsulfanyl-10,11,12,13,14,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,12,14-heptaen-8-one;4-methylsulfanyl-10,12,13,14,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-8-one;5-methylsulfanyl-10,11,12,13,14,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,12,14-heptaen-8-one;5-methylsulfanyl-10,12,13,14,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-8-one (CID 159022111) is methane;4-methylsulfanyl-10,11,12,13,14,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,12,14-heptaen-8-one;4-methylsulfanyl-10,12,13,14,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-8-one;5-methylsulfanyl-10,11,12,13,14,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,12,14-heptaen-8-one;5-methylsulfanyl-10,12,13,14,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-8-one.
What is the SMILES notation for methane;4-methylsulfanyl-10,11,12,13,14,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,12,14-heptaen-8-one;4-methylsulfanyl-10,12,13,14,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-8-one;5-methylsulfanyl-10,11,12,13,14,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,12,14-heptaen-8-one;5-methylsulfanyl-10,12,13,14,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-8-one?
The canonical SMILES for methane;4-methylsulfanyl-10,11,12,13,14,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,12,14-heptaen-8-one;4-methylsulfanyl-10,12,13,14,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-8-one;5-methylsulfanyl-10,11,12,13,14,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,12,14-heptaen-8-one;5-methylsulfanyl-10,12,13,14,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-8-one is C.C.C.C.CSc1ccc2c(c1)-c1nc3nnnn3nc1C2=O.CSc1ccc2c(c1)-c1nn3nnnc3nc1C2=O.CSc1ccc2c(c1)C(=O)c1nc3nnnn3nc1-2.CSc1ccc2c(c1)C(=O)c1nn3nnnc3nc1-2.
What is the InChIKey of methane;4-methylsulfanyl-10,11,12,13,14,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,12,14-heptaen-8-one;4-methylsulfanyl-10,12,13,14,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-8-one;5-methylsulfanyl-10,11,12,13,14,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,12,14-heptaen-8-one;5-methylsulfanyl-10,12,13,14,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-8-one?
The InChIKey is JTVDNPNJTAVBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/4C11H6N6OS.4CH4/c1-19-5-2-3-6-7(4-5)8-9(10(6)18)12-11-13-15-16-17(11)14-8;1-19-5-2-3-6-7(4-5)8-9(10(6)18)14-17-11(12-8)13-15-16-17;1-19-5-2-3-6-7(4-5)10(18)9-8(6)14-17-11(12-9)13-15-16-17;1-19-5-2-3-6-7(4-5)10(18)9-8(6)12-11-13-15-16-17(11)14-9;;;;/h4*2-4H,1H3;4*1H4.
What are the key properties of methane;4-methylsulfanyl-10,11,12,13,14,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,12,14-heptaen-8-one;4-methylsulfanyl-10,12,13,14,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-8-one;5-methylsulfanyl-10,11,12,13,14,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,12,14-heptaen-8-one;5-methylsulfanyl-10,12,13,14,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-8-one?
methane;4-methylsulfanyl-10,11,12,13,14,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,12,14-heptaen-8-one;4-methylsulfanyl-10,12,13,14,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-8-one;5-methylsulfanyl-10,11,12,13,14,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,12,14-heptaen-8-one;5-methylsulfanyl-10,12,13,14,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-8-one has a molecular weight of 1145.28 g/mol, XLogP of 5.93, 4 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for methane;4-methylsulfanyl-10,11,12,13,14,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,12,14-heptaen-8-one;4-methylsulfanyl-10,12,13,14,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-8-one;5-methylsulfanyl-10,11,12,13,14,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,12,14-heptaen-8-one;5-methylsulfanyl-10,12,13,14,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-8-one is sourced from PubChem (CID 159022111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).