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

C40H22N2O6 — CID 3095737

IUPAC6,13-bis(3-benzoylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
SMILESO=C(c1ccccc1)c1cccc(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(c2cccc(C(=O)c3ccccc3)c2)C4=O)c1
InChIInChI=1S/C40H22N2O6/c43-35(23-9-3-1-4-10-23)25-13-7-15-27(21-25)41-37(45)29-17-19-31-34-32(20-18-30(33(29)34)38(41)46)40(48)42(39(31)47)28-16-8-14-26(22-28)36(44)24-11-5-2-6-12-24/h1-22H
InChIKeyNHFQRAAOAUPFGN-UHFFFAOYSA-N
MW626.62 g/mol
LogP6.90
Rot. Bonds6

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

6,13-bis(3-benzoylphenyl)-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 3095737) has the molecular formula C40H22N2O6 and a molecular weight of 626.62 g/mol. Its IUPAC name is 6,13-bis(3-benzoylphenyl)-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 Name6,13-bis(3-benzoylphenyl)-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 CID3095737
Molecular FormulaC40H22N2O6
Molecular Weight626.62 g/mol
Exact Mass626.15
IUPAC Name6,13-bis(3-benzoylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
SMILESO=C(c1ccccc1)c1cccc(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(c2cccc(C(=O)c3ccccc3)c2)C4=O)c1
InChIInChI=1S/C40H22N2O6/c43-35(23-9-3-1-4-10-23)25-13-7-15-27(21-25)41-37(45)29-17-19-31-34-32(20-18-30(33(29)34)38(41)46)40(48)42(39(31)47)28-16-8-14-26(22-28)36(44)24-11-5-2-6-12-24/h1-22H
InChIKeyNHFQRAAOAUPFGN-UHFFFAOYSA-N
XLogP6.90
TPSA108.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.62
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6,13-bis(3-benzoylphenyl)-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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Related Compounds

5-benzoyl-2-(3-hydroxyphenyl)isoindole-1,3-dione
CID 761887
6-(3-benzoylphenyl)pyrrolo[3,4-b]pyridine-5,7-dione
CID 714778
3-(5,7-dioxo-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaen-6-yl)benzoic acid
CID 1240028
3-[[2-(3-benzoylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
CID 3285684
4,10-bis(3-benzoylphenyl)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
CID 3884428
3-(5-bromo-1,3-dioxoisoindol-2-yl)benzoic acid
CID 690729
4-[3-(5-benzoyl-1,3-dioxoisoindol-2-yl)phenoxy]benzonitrile
CID 126184333
2-[3-(2-bromoacetyl)phenyl]isoindole-1,3-dione
CID 20552173
4-(1,3-dioxo-2-phenylisoindole-5-carbonyl)phthalic acid
CID 57076792
5-[5-[2-(3,5-dicarboxyphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzene-1,3-dicarboxylic acid
CID 2832508
4-[2-sulfo-4-[3-(5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)benzoyl]phenoxy]benzene-1,3-disulfonic acid
CID 86227958
2-[3-[4-[3,5-bis[4-[3-[1,3-dioxo-5-(2-phenylethynyl)isoindol-2-yl]phenyl]benzoyl]benzoyl]phenyl]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione
CID 102195580

Frequently Asked Questions

What is the IUPAC name of 6,13-bis(3-benzoylphenyl)-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 6,13-bis(3-benzoylphenyl)-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 3095737) is 6,13-bis(3-benzoylphenyl)-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 6,13-bis(3-benzoylphenyl)-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 6,13-bis(3-benzoylphenyl)-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=C(c1ccccc1)c1cccc(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(c2cccc(C(=O)c3ccccc3)c2)C4=O)c1.
What is the InChIKey of 6,13-bis(3-benzoylphenyl)-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 NHFQRAAOAUPFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22N2O6/c43-35(23-9-3-1-4-10-23)25-13-7-15-27(21-25)41-37(45)29-17-19-31-34-32(20-18-30(33(29)34)38(41)46)40(48)42(39(31)47)28-16-8-14-26(22-28)36(44)24-11-5-2-6-12-24/h1-22H.
What are the key properties of 6,13-bis(3-benzoylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
6,13-bis(3-benzoylphenyl)-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 626.62 g/mol, XLogP of 6.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,13-bis(3-benzoylphenyl)-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 3095737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).