6,13-bis(2-propan-2-yl-1H-imidazol-5-yl)-2,10-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),11(15),12-hexaene-3,9-dione

C26H22N4O4 — CID 118569262

IUPAC6,13-bis(2-propan-2-yl-1H-imidazol-5-yl)-2,10-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),11(15),12-hexaene-3,9-dione
SMILESCC(C)c1ncc(-c2cc3oc(=O)c4cc(-c5cnc(C(C)C)[nH]5)cc5c(=O)oc(c2)c3c45)[nH]1
InChIInChI=1S/C26H22N4O4/c1-11(2)23-27-9-17(29-23)13-5-15-21-16(6-13)26(32)34-20-8-14(7-19(22(20)21)33-25(15)31)18-10-28-24(30-18)12(3)4/h5-12H,1-4H3,(H,27,29)(H,28,30)
InChIKeyLZPSDUPPSDKUHZ-UHFFFAOYSA-N
MW454.49 g/mol
LogP5.52
Rot. Bonds4

About 6,13-bis(2-propan-2-yl-1H-imidazol-5-yl)-2,10-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),11(15),12-hexaene-3,9-dione

6,13-bis(2-propan-2-yl-1H-imidazol-5-yl)-2,10-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),11(15),12-hexaene-3,9-dione (PubChem CID 118569262) has the molecular formula C26H22N4O4 and a molecular weight of 454.49 g/mol. Its IUPAC name is 6,13-bis(2-propan-2-yl-1H-imidazol-5-yl)-2,10-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),11(15),12-hexaene-3,9-dione.

Molecular Properties

Compound Name6,13-bis(2-propan-2-yl-1H-imidazol-5-yl)-2,10-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),11(15),12-hexaene-3,9-dione
PubChem CID118569262
Molecular FormulaC26H22N4O4
Molecular Weight454.49 g/mol
Exact Mass454.16
IUPAC Name6,13-bis(2-propan-2-yl-1H-imidazol-5-yl)-2,10-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),11(15),12-hexaene-3,9-dione
SMILESCC(C)c1ncc(-c2cc3oc(=O)c4cc(-c5cnc(C(C)C)[nH]5)cc5c(=O)oc(c2)c3c45)[nH]1
InChIInChI=1S/C26H22N4O4/c1-11(2)23-27-9-17(29-23)13-5-15-21-16(6-13)26(32)34-20-8-14(7-19(22(20)21)33-25(15)31)18-10-28-24(30-18)12(3)4/h5-12H,1-4H3,(H,27,29)(H,28,30)
InChIKeyLZPSDUPPSDKUHZ-UHFFFAOYSA-N
XLogP5.52
TPSA117.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.49
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,13-bis(2-propan-2-yl-1H-imidazol-5-yl)-2,10-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),11(15),12-hexaene-3,9-dione?
The IUPAC name of 6,13-bis(2-propan-2-yl-1H-imidazol-5-yl)-2,10-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),11(15),12-hexaene-3,9-dione (CID 118569262) is 6,13-bis(2-propan-2-yl-1H-imidazol-5-yl)-2,10-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),11(15),12-hexaene-3,9-dione.
What is the SMILES notation for 6,13-bis(2-propan-2-yl-1H-imidazol-5-yl)-2,10-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),11(15),12-hexaene-3,9-dione?
The canonical SMILES for 6,13-bis(2-propan-2-yl-1H-imidazol-5-yl)-2,10-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),11(15),12-hexaene-3,9-dione is CC(C)c1ncc(-c2cc3oc(=O)c4cc(-c5cnc(C(C)C)[nH]5)cc5c(=O)oc(c2)c3c45)[nH]1.
What is the InChIKey of 6,13-bis(2-propan-2-yl-1H-imidazol-5-yl)-2,10-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),11(15),12-hexaene-3,9-dione?
The InChIKey is LZPSDUPPSDKUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O4/c1-11(2)23-27-9-17(29-23)13-5-15-21-16(6-13)26(32)34-20-8-14(7-19(22(20)21)33-25(15)31)18-10-28-24(30-18)12(3)4/h5-12H,1-4H3,(H,27,29)(H,28,30).
What are the key properties of 6,13-bis(2-propan-2-yl-1H-imidazol-5-yl)-2,10-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),11(15),12-hexaene-3,9-dione?
6,13-bis(2-propan-2-yl-1H-imidazol-5-yl)-2,10-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),11(15),12-hexaene-3,9-dione has a molecular weight of 454.49 g/mol, XLogP of 5.52, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,13-bis(2-propan-2-yl-1H-imidazol-5-yl)-2,10-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),11(15),12-hexaene-3,9-dione is sourced from PubChem (CID 118569262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).