(8Z)-2,4,5,20,22,29-hexazapentacyclo[19.7.1.13,6.013,18.023,28]triaconta-1(29),3,6(30),8,13,15,17,21,23,25,27-undecaene

C24H24N6 — CID 178087557

IUPAC(8Z)-2,4,5,20,22,29-hexazapentacyclo[19.7.1.13,6.013,18.023,28]triaconta-1(29),3,6(30),8,13,15,17,21,23,25,27-undecaene
SMILESC1=C\Cc2cc(n[nH]2)Nc2nc(nc3ccccc23)NCc2ccccc2CCC/1
InChIInChI=1S/C24H24N6/c1-2-4-12-19-15-22(30-29-19)27-23-20-13-7-8-14-21(20)26-24(28-23)25-16-18-11-6-5-10-17(18)9-3-1/h2,4-8,10-11,13-15H,1,3,9,12,16H2,(H3,25,26,27,28,29,30)/b4-2-
InChIKeyXWCBZDOIEPHCBO-RQOWECAXSA-N
MW396.50 g/mol
LogP5.14
Rot. Bonds

About (8Z)-2,4,5,20,22,29-hexazapentacyclo[19.7.1.13,6.013,18.023,28]triaconta-1(29),3,6(30),8,13,15,17,21,23,25,27-undecaene

(8Z)-2,4,5,20,22,29-hexazapentacyclo[19.7.1.13,6.013,18.023,28]triaconta-1(29),3,6(30),8,13,15,17,21,23,25,27-undecaene (PubChem CID 178087557) has the molecular formula C24H24N6 and a molecular weight of 396.50 g/mol. Its IUPAC name is (8Z)-2,4,5,20,22,29-hexazapentacyclo[19.7.1.13,6.013,18.023,28]triaconta-1(29),3,6(30),8,13,15,17,21,23,25,27-undecaene.

Molecular Properties

Compound Name(8Z)-2,4,5,20,22,29-hexazapentacyclo[19.7.1.13,6.013,18.023,28]triaconta-1(29),3,6(30),8,13,15,17,21,23,25,27-undecaene
PubChem CID178087557
Molecular FormulaC24H24N6
Molecular Weight396.50 g/mol
Exact Mass396.21
IUPAC Name(8Z)-2,4,5,20,22,29-hexazapentacyclo[19.7.1.13,6.013,18.023,28]triaconta-1(29),3,6(30),8,13,15,17,21,23,25,27-undecaene
SMILESC1=C\Cc2cc(n[nH]2)Nc2nc(nc3ccccc23)NCc2ccccc2CCC/1
InChIInChI=1S/C24H24N6/c1-2-4-12-19-15-22(30-29-19)27-23-20-13-7-8-14-21(20)26-24(28-23)25-16-18-11-6-5-10-17(18)9-3-1/h2,4-8,10-11,13-15H,1,3,9,12,16H2,(H3,25,26,27,28,29,30)/b4-2-
InChIKeyXWCBZDOIEPHCBO-RQOWECAXSA-N
XLogP5.14
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.50
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (8Z)-2,4,5,20,22,29-hexazapentacyclo[19.7.1.13,6.013,18.023,28]triaconta-1(29),3,6(30),8,13,15,17,21,23,25,27-undecaene with MolForge

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CID 177381412
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CID 178087474
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Frequently Asked Questions

What is the IUPAC name of (8Z)-2,4,5,20,22,29-hexazapentacyclo[19.7.1.13,6.013,18.023,28]triaconta-1(29),3,6(30),8,13,15,17,21,23,25,27-undecaene?
The IUPAC name of (8Z)-2,4,5,20,22,29-hexazapentacyclo[19.7.1.13,6.013,18.023,28]triaconta-1(29),3,6(30),8,13,15,17,21,23,25,27-undecaene (CID 178087557) is (8Z)-2,4,5,20,22,29-hexazapentacyclo[19.7.1.13,6.013,18.023,28]triaconta-1(29),3,6(30),8,13,15,17,21,23,25,27-undecaene.
What is the SMILES notation for (8Z)-2,4,5,20,22,29-hexazapentacyclo[19.7.1.13,6.013,18.023,28]triaconta-1(29),3,6(30),8,13,15,17,21,23,25,27-undecaene?
The canonical SMILES for (8Z)-2,4,5,20,22,29-hexazapentacyclo[19.7.1.13,6.013,18.023,28]triaconta-1(29),3,6(30),8,13,15,17,21,23,25,27-undecaene is C1=C\Cc2cc(n[nH]2)Nc2nc(nc3ccccc23)NCc2ccccc2CCC/1.
What is the InChIKey of (8Z)-2,4,5,20,22,29-hexazapentacyclo[19.7.1.13,6.013,18.023,28]triaconta-1(29),3,6(30),8,13,15,17,21,23,25,27-undecaene?
The InChIKey is XWCBZDOIEPHCBO-RQOWECAXSA-N. The full InChI is InChI=1S/C24H24N6/c1-2-4-12-19-15-22(30-29-19)27-23-20-13-7-8-14-21(20)26-24(28-23)25-16-18-11-6-5-10-17(18)9-3-1/h2,4-8,10-11,13-15H,1,3,9,12,16H2,(H3,25,26,27,28,29,30)/b4-2-.
What are the key properties of (8Z)-2,4,5,20,22,29-hexazapentacyclo[19.7.1.13,6.013,18.023,28]triaconta-1(29),3,6(30),8,13,15,17,21,23,25,27-undecaene?
(8Z)-2,4,5,20,22,29-hexazapentacyclo[19.7.1.13,6.013,18.023,28]triaconta-1(29),3,6(30),8,13,15,17,21,23,25,27-undecaene has a molecular weight of 396.50 g/mol, XLogP of 5.14, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8Z)-2,4,5,20,22,29-hexazapentacyclo[19.7.1.13,6.013,18.023,28]triaconta-1(29),3,6(30),8,13,15,17,21,23,25,27-undecaene is sourced from PubChem (CID 178087557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).