4,14-di(propan-2-yl)-4,14-diazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),7,9,11(22),12(16),17,19-octaene-3,5,13,15-tetrone

C52H40N4O8 — CID 139186411

IUPAC4,14-di(propan-2-yl)-4,14-diazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),7,9,11(22),12(16),17,19-octaene-3,5,13,15-tetrone
SMILESCC(C)n1c(=O)c2cc3ccc4c5c(=O)n(C(C)C)c(=O)c5cc5ccc(c2c1=O)c3c54.CC(C)n1c(=O)c2cc3ccc4c5c(=O)n(C(C)C)c(=O)c5cc5ccc(c2c1=O)c3c54
InChIInChI=1S/2C26H20N2O4/c2*1-11(2)27-23(29)17-9-13-6-8-16-20-14(5-7-15(19(13)20)21(17)25(27)31)10-18-22(16)26(32)28(12(3)4)24(18)30/h2*5-12H,1-4H3
InChIKeyHNCPQGGCKUOKER-UHFFFAOYSA-N
MW848.91 g/mol
LogP7.94
Rot. Bonds4

About 4,14-di(propan-2-yl)-4,14-diazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),7,9,11(22),12(16),17,19-octaene-3,5,13,15-tetrone

4,14-di(propan-2-yl)-4,14-diazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),7,9,11(22),12(16),17,19-octaene-3,5,13,15-tetrone (PubChem CID 139186411) has the molecular formula C52H40N4O8 and a molecular weight of 848.91 g/mol. Its IUPAC name is 4,14-di(propan-2-yl)-4,14-diazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),7,9,11(22),12(16),17,19-octaene-3,5,13,15-tetrone.

Molecular Properties

Compound Name4,14-di(propan-2-yl)-4,14-diazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),7,9,11(22),12(16),17,19-octaene-3,5,13,15-tetrone
PubChem CID139186411
Molecular FormulaC52H40N4O8
Molecular Weight848.91 g/mol
Exact Mass848.28
IUPAC Name4,14-di(propan-2-yl)-4,14-diazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),7,9,11(22),12(16),17,19-octaene-3,5,13,15-tetrone
SMILESCC(C)n1c(=O)c2cc3ccc4c5c(=O)n(C(C)C)c(=O)c5cc5ccc(c2c1=O)c3c54.CC(C)n1c(=O)c2cc3ccc4c5c(=O)n(C(C)C)c(=O)c5cc5ccc(c2c1=O)c3c54
InChIInChI=1S/2C26H20N2O4/c2*1-11(2)27-23(29)17-9-13-6-8-16-20-14(5-7-15(19(13)20)21(17)25(27)31)10-18-22(16)26(32)28(12(3)4)24(18)30/h2*5-12H,1-4H3
InChIKeyHNCPQGGCKUOKER-UHFFFAOYSA-N
XLogP7.94
TPSA156.28 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500848.91
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4,14-di(propan-2-yl)-4,14-diazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),7,9,11(22),12(16),17,19-octaene-3,5,13,15-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,14-di(propan-2-yl)-4,14-diazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),7,9,11(22),12(16),17,19-octaene-3,5,13,15-tetrone?
The IUPAC name of 4,14-di(propan-2-yl)-4,14-diazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),7,9,11(22),12(16),17,19-octaene-3,5,13,15-tetrone (CID 139186411) is 4,14-di(propan-2-yl)-4,14-diazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),7,9,11(22),12(16),17,19-octaene-3,5,13,15-tetrone.
What is the SMILES notation for 4,14-di(propan-2-yl)-4,14-diazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),7,9,11(22),12(16),17,19-octaene-3,5,13,15-tetrone?
The canonical SMILES for 4,14-di(propan-2-yl)-4,14-diazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),7,9,11(22),12(16),17,19-octaene-3,5,13,15-tetrone is CC(C)n1c(=O)c2cc3ccc4c5c(=O)n(C(C)C)c(=O)c5cc5ccc(c2c1=O)c3c54.CC(C)n1c(=O)c2cc3ccc4c5c(=O)n(C(C)C)c(=O)c5cc5ccc(c2c1=O)c3c54.
What is the InChIKey of 4,14-di(propan-2-yl)-4,14-diazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),7,9,11(22),12(16),17,19-octaene-3,5,13,15-tetrone?
The InChIKey is HNCPQGGCKUOKER-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H20N2O4/c2*1-11(2)27-23(29)17-9-13-6-8-16-20-14(5-7-15(19(13)20)21(17)25(27)31)10-18-22(16)26(32)28(12(3)4)24(18)30/h2*5-12H,1-4H3.
What are the key properties of 4,14-di(propan-2-yl)-4,14-diazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),7,9,11(22),12(16),17,19-octaene-3,5,13,15-tetrone?
4,14-di(propan-2-yl)-4,14-diazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),7,9,11(22),12(16),17,19-octaene-3,5,13,15-tetrone has a molecular weight of 848.91 g/mol, XLogP of 7.94, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4,14-di(propan-2-yl)-4,14-diazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),7,9,11(22),12(16),17,19-octaene-3,5,13,15-tetrone is sourced from PubChem (CID 139186411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).