6-[3-[4-(4-methoxy-3-methylphenyl)sulfonyl-2-methylphenoxy]phenyl]-13-(3-methylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

C42H30N2O8S — CID 59266906

IUPAC6-[3-[4-(4-methoxy-3-methylphenyl)sulfonyl-2-methylphenoxy]phenyl]-13-(3-methylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
SMILESCOc1ccc(S(=O)(=O)c2ccc(Oc3cccc(N4C(=O)c5ccc6c7c(ccc(c57)C4=O)C(=O)N(c4cccc(C)c4)C6=O)c3)c(C)c2)cc1C
InChIInChI=1S/C42H30N2O8S/c1-23-7-5-8-26(19-23)43-39(45)31-13-15-33-38-34(16-14-32(37(31)38)40(43)46)42(48)44(41(33)47)27-9-6-10-28(22-27)52-36-18-12-30(21-25(36)3)53(49,50)29-11-17-35(51-4)24(2)20-29/h5-22H,1-4H3
InChIKeyLLPQSXGEYIINCS-UHFFFAOYSA-N
MW722.77 g/mol
LogP8.00
Rot. Bonds7

About 6-[3-[4-(4-methoxy-3-methylphenyl)sulfonyl-2-methylphenoxy]phenyl]-13-(3-methylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

6-[3-[4-(4-methoxy-3-methylphenyl)sulfonyl-2-methylphenoxy]phenyl]-13-(3-methylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone (PubChem CID 59266906) has the molecular formula C42H30N2O8S and a molecular weight of 722.77 g/mol. Its IUPAC name is 6-[3-[4-(4-methoxy-3-methylphenyl)sulfonyl-2-methylphenoxy]phenyl]-13-(3-methylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone.

Molecular Properties

Compound Name6-[3-[4-(4-methoxy-3-methylphenyl)sulfonyl-2-methylphenoxy]phenyl]-13-(3-methylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
PubChem CID59266906
Molecular FormulaC42H30N2O8S
Molecular Weight722.77 g/mol
Exact Mass722.17
IUPAC Name6-[3-[4-(4-methoxy-3-methylphenyl)sulfonyl-2-methylphenoxy]phenyl]-13-(3-methylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
SMILESCOc1ccc(S(=O)(=O)c2ccc(Oc3cccc(N4C(=O)c5ccc6c7c(ccc(c57)C4=O)C(=O)N(c4cccc(C)c4)C6=O)c3)c(C)c2)cc1C
InChIInChI=1S/C42H30N2O8S/c1-23-7-5-8-26(19-23)43-39(45)31-13-15-33-38-34(16-14-32(37(31)38)40(43)46)42(48)44(41(33)47)27-9-6-10-28(22-27)52-36-18-12-30(21-25(36)3)53(49,50)29-11-17-35(51-4)24(2)20-29/h5-22H,1-4H3
InChIKeyLLPQSXGEYIINCS-UHFFFAOYSA-N
XLogP8.00
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.77
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 6-[3-[4-(4-methoxy-3-methylphenyl)sulfonyl-2-methylphenoxy]phenyl]-13-(3-methylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[4-(4-methoxy-3-methylphenyl)sulfonyl-2-methylphenoxy]phenyl]-13-(3-methylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The IUPAC name of 6-[3-[4-(4-methoxy-3-methylphenyl)sulfonyl-2-methylphenoxy]phenyl]-13-(3-methylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone (CID 59266906) is 6-[3-[4-(4-methoxy-3-methylphenyl)sulfonyl-2-methylphenoxy]phenyl]-13-(3-methylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone.
What is the SMILES notation for 6-[3-[4-(4-methoxy-3-methylphenyl)sulfonyl-2-methylphenoxy]phenyl]-13-(3-methylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The canonical SMILES for 6-[3-[4-(4-methoxy-3-methylphenyl)sulfonyl-2-methylphenoxy]phenyl]-13-(3-methylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone is COc1ccc(S(=O)(=O)c2ccc(Oc3cccc(N4C(=O)c5ccc6c7c(ccc(c57)C4=O)C(=O)N(c4cccc(C)c4)C6=O)c3)c(C)c2)cc1C.
What is the InChIKey of 6-[3-[4-(4-methoxy-3-methylphenyl)sulfonyl-2-methylphenoxy]phenyl]-13-(3-methylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The InChIKey is LLPQSXGEYIINCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30N2O8S/c1-23-7-5-8-26(19-23)43-39(45)31-13-15-33-38-34(16-14-32(37(31)38)40(43)46)42(48)44(41(33)47)27-9-6-10-28(22-27)52-36-18-12-30(21-25(36)3)53(49,50)29-11-17-35(51-4)24(2)20-29/h5-22H,1-4H3.
What are the key properties of 6-[3-[4-(4-methoxy-3-methylphenyl)sulfonyl-2-methylphenoxy]phenyl]-13-(3-methylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
6-[3-[4-(4-methoxy-3-methylphenyl)sulfonyl-2-methylphenoxy]phenyl]-13-(3-methylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone has a molecular weight of 722.77 g/mol, XLogP of 8.00, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[4-(4-methoxy-3-methylphenyl)sulfonyl-2-methylphenoxy]phenyl]-13-(3-methylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone is sourced from PubChem (CID 59266906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).