13-[2,4,6-tris(2-methylbenzimidazol-1-yl)phenyl]-6-oxa-13-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

C44H27N7O5 — CID 118185085

IUPAC13-[2,4,6-tris(2-methylbenzimidazol-1-yl)phenyl]-6-oxa-13-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
SMILESCc1nc2ccccc2n1-c1cc(-n2c(C)nc3ccccc32)c(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)OC4=O)c(-n2c(C)nc3ccccc32)c1
InChIInChI=1S/C44H27N7O5/c1-22-45-30-10-4-7-13-33(30)48(22)25-20-36(49-23(2)46-31-11-5-8-14-34(31)49)40(37(21-25)50-24(3)47-32-12-6-9-15-35(32)50)51-41(52)26-16-18-28-39-29(44(55)56-43(28)54)19-17-27(38(26)39)42(51)53/h4-21H,1-3H3
InChIKeyMKBRDTROEJPRGM-UHFFFAOYSA-N
MW733.74 g/mol
LogP7.89
Rot. Bonds4

About 13-[2,4,6-tris(2-methylbenzimidazol-1-yl)phenyl]-6-oxa-13-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

13-[2,4,6-tris(2-methylbenzimidazol-1-yl)phenyl]-6-oxa-13-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone (PubChem CID 118185085) has the molecular formula C44H27N7O5 and a molecular weight of 733.74 g/mol. Its IUPAC name is 13-[2,4,6-tris(2-methylbenzimidazol-1-yl)phenyl]-6-oxa-13-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone.

Molecular Properties

Compound Name13-[2,4,6-tris(2-methylbenzimidazol-1-yl)phenyl]-6-oxa-13-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
PubChem CID118185085
Molecular FormulaC44H27N7O5
Molecular Weight733.74 g/mol
Exact Mass733.21
IUPAC Name13-[2,4,6-tris(2-methylbenzimidazol-1-yl)phenyl]-6-oxa-13-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
SMILESCc1nc2ccccc2n1-c1cc(-n2c(C)nc3ccccc32)c(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)OC4=O)c(-n2c(C)nc3ccccc32)c1
InChIInChI=1S/C44H27N7O5/c1-22-45-30-10-4-7-13-33(30)48(22)25-20-36(49-23(2)46-31-11-5-8-14-34(31)49)40(37(21-25)50-24(3)47-32-12-6-9-15-35(32)50)51-41(52)26-16-18-28-39-29(44(55)56-43(28)54)19-17-27(38(26)39)42(51)53/h4-21H,1-3H3
InChIKeyMKBRDTROEJPRGM-UHFFFAOYSA-N
XLogP7.89
TPSA134.21 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500733.74
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 13-[2,4,6-tris(2-methylbenzimidazol-1-yl)phenyl]-6-oxa-13-azatetracyclo[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 13-[2,4,6-tris(2-methylbenzimidazol-1-yl)phenyl]-6-oxa-13-azatetracyclo[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 13-[2,4,6-tris(2-methylbenzimidazol-1-yl)phenyl]-6-oxa-13-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone (CID 118185085) is 13-[2,4,6-tris(2-methylbenzimidazol-1-yl)phenyl]-6-oxa-13-azatetracyclo[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 13-[2,4,6-tris(2-methylbenzimidazol-1-yl)phenyl]-6-oxa-13-azatetracyclo[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 13-[2,4,6-tris(2-methylbenzimidazol-1-yl)phenyl]-6-oxa-13-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone is Cc1nc2ccccc2n1-c1cc(-n2c(C)nc3ccccc32)c(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)OC4=O)c(-n2c(C)nc3ccccc32)c1.
What is the InChIKey of 13-[2,4,6-tris(2-methylbenzimidazol-1-yl)phenyl]-6-oxa-13-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The InChIKey is MKBRDTROEJPRGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27N7O5/c1-22-45-30-10-4-7-13-33(30)48(22)25-20-36(49-23(2)46-31-11-5-8-14-34(31)49)40(37(21-25)50-24(3)47-32-12-6-9-15-35(32)50)51-41(52)26-16-18-28-39-29(44(55)56-43(28)54)19-17-27(38(26)39)42(51)53/h4-21H,1-3H3.
What are the key properties of 13-[2,4,6-tris(2-methylbenzimidazol-1-yl)phenyl]-6-oxa-13-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
13-[2,4,6-tris(2-methylbenzimidazol-1-yl)phenyl]-6-oxa-13-azatetracyclo[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 733.74 g/mol, XLogP of 7.89, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[2,4,6-tris(2-methylbenzimidazol-1-yl)phenyl]-6-oxa-13-azatetracyclo[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 118185085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).