2-chloro-6,13-bis(4-methylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone

C28H17ClN2O4 — CID 2211161

IUPAC2-chloro-6,13-bis(4-methylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone
SMILESCc1ccc(N2C(=O)c3ccc4c5c(c(Cl)cc(c35)C2=O)C(=O)N(c2ccc(C)cc2)C4=O)cc1
InChIInChI=1S/C28H17ClN2O4/c1-14-3-7-16(8-4-14)30-25(32)18-11-12-19-23-22(18)20(27(30)34)13-21(29)24(23)28(35)31(26(19)33)17-9-5-15(2)6-10-17/h3-13H,1-2H3
InChIKeyRSWSCNKAIMUESB-UHFFFAOYSA-N
MW480.91 g/mol
LogP5.71
Rot. Bonds2

About 2-chloro-6,13-bis(4-methylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone

2-chloro-6,13-bis(4-methylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone (PubChem CID 2211161) has the molecular formula C28H17ClN2O4 and a molecular weight of 480.91 g/mol. Its IUPAC name is 2-chloro-6,13-bis(4-methylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone.

Molecular Properties

Compound Name2-chloro-6,13-bis(4-methylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone
PubChem CID2211161
Molecular FormulaC28H17ClN2O4
Molecular Weight480.91 g/mol
Exact Mass480.09
IUPAC Name2-chloro-6,13-bis(4-methylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone
SMILESCc1ccc(N2C(=O)c3ccc4c5c(c(Cl)cc(c35)C2=O)C(=O)N(c2ccc(C)cc2)C4=O)cc1
InChIInChI=1S/C28H17ClN2O4/c1-14-3-7-16(8-4-14)30-25(32)18-11-12-19-23-22(18)20(27(30)34)13-21(29)24(23)28(35)31(26(19)33)17-9-5-15(2)6-10-17/h3-13H,1-2H3
InChIKeyRSWSCNKAIMUESB-UHFFFAOYSA-N
XLogP5.71
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.91
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-chloro-6,13-bis(4-methylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6,13-bis(4-methylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone?
The IUPAC name of 2-chloro-6,13-bis(4-methylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone (CID 2211161) is 2-chloro-6,13-bis(4-methylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone.
What is the SMILES notation for 2-chloro-6,13-bis(4-methylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone?
The canonical SMILES for 2-chloro-6,13-bis(4-methylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone is Cc1ccc(N2C(=O)c3ccc4c5c(c(Cl)cc(c35)C2=O)C(=O)N(c2ccc(C)cc2)C4=O)cc1.
What is the InChIKey of 2-chloro-6,13-bis(4-methylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone?
The InChIKey is RSWSCNKAIMUESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17ClN2O4/c1-14-3-7-16(8-4-14)30-25(32)18-11-12-19-23-22(18)20(27(30)34)13-21(29)24(23)28(35)31(26(19)33)17-9-5-15(2)6-10-17/h3-13H,1-2H3.
What are the key properties of 2-chloro-6,13-bis(4-methylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone?
2-chloro-6,13-bis(4-methylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone has a molecular weight of 480.91 g/mol, XLogP of 5.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6,13-bis(4-methylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone is sourced from PubChem (CID 2211161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).