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

About 6-[3-[4-(4-phenoxyphenyl)sulfonylphenoxy]phenyl]-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-phenoxyphenyl)sulfonylphenoxy]phenyl]-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 101470217) has the molecular formula C38H22N2O8S and a molecular weight of 666.67 g/mol. Its IUPAC name is 6-[3-[4-(4-phenoxyphenyl)sulfonylphenoxy]phenyl]-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 Name	6-[3-[4-(4-phenoxyphenyl)sulfonylphenoxy]phenyl]-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	101470217
Molecular Formula	C38H22N2O8S
Molecular Weight	666.67 g/mol
Exact Mass	666.11
IUPAC Name	6-[3-[4-(4-phenoxyphenyl)sulfonylphenoxy]phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
SMILES	O=C1NC(=O)c2ccc3c4c(ccc1c24)C(=O)N(c1cccc(Oc2ccc(S(=O)(=O)c4ccc(Oc5ccccc5)cc4)cc2)c1)C3=O
InChI	InChI=1S/C38H22N2O8S/c41-35-29-17-19-31-34-32(20-18-30(33(29)34)36(42)39-35)38(44)40(37(31)43)22-5-4-8-26(21-22)48-25-11-15-28(16-12-25)49(45,46)27-13-9-24(10-14-27)47-23-6-2-1-3-7-23/h1-21H,(H,39,41,42)
InChIKey	KLJOAUOVGDEPII-UHFFFAOYSA-N
XLogP	6.94
TPSA	136.15 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	7
Heavy Atoms	49
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.67
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 6-[3-[4-(4-phenoxyphenyl)sulfonylphenoxy]phenyl]-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-phenoxyphenyl)sulfonylphenoxy]phenyl]-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 101470217) is 6-[3-[4-(4-phenoxyphenyl)sulfonylphenoxy]phenyl]-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-phenoxyphenyl)sulfonylphenoxy]phenyl]-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-phenoxyphenyl)sulfonylphenoxy]phenyl]-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 O=C1NC(=O)c2ccc3c4c(ccc1c24)C(=O)N(c1cccc(Oc2ccc(S(=O)(=O)c4ccc(Oc5ccccc5)cc4)cc2)c1)C3=O.

What is the InChIKey of 6-[3-[4-(4-phenoxyphenyl)sulfonylphenoxy]phenyl]-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 KLJOAUOVGDEPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22N2O8S/c41-35-29-17-19-31-34-32(20-18-30(33(29)34)36(42)39-35)38(44)40(37(31)43)22-5-4-8-26(21-22)48-25-11-15-28(16-12-25)49(45,46)27-13-9-24(10-14-27)47-23-6-2-1-3-7-23/h1-21H,(H,39,41,42).

What are the key properties of 6-[3-[4-(4-phenoxyphenyl)sulfonylphenoxy]phenyl]-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-phenoxyphenyl)sulfonylphenoxy]phenyl]-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 666.67 g/mol, XLogP of 6.94, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[4-(4-phenoxyphenyl)sulfonylphenoxy]phenyl]-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 101470217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).