5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene

C26H20N2 — CID 129162620

IUPAC5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
SMILESC=C/C=C(\C=C/C)c1ccc2c(c1)c1ccccc1n1c3ccccc3nc21
InChIInChI=1S/C26H20N2/c1-3-9-18(10-4-2)19-15-16-21-22(17-19)20-11-5-7-13-24(20)28-25-14-8-6-12-23(25)27-26(21)28/h3-17H,1H2,2H3/b10-4-,18-9+
InChIKeyXFIQCORKYHSWIN-WPAOCOIMSA-N
MW360.46 g/mol
LogP6.94
Rot. Bonds3

About 5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene

5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene (PubChem CID 129162620) has the molecular formula C26H20N2 and a molecular weight of 360.46 g/mol. Its IUPAC name is 5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene.

Molecular Properties

Compound Name5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
PubChem CID129162620
Molecular FormulaC26H20N2
Molecular Weight360.46 g/mol
Exact Mass360.16
IUPAC Name5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
SMILESC=C/C=C(\C=C/C)c1ccc2c(c1)c1ccccc1n1c3ccccc3nc21
InChIInChI=1S/C26H20N2/c1-3-9-18(10-4-2)19-15-16-21-22(17-19)20-11-5-7-13-24(20)28-25-14-8-6-12-23(25)27-26(21)28/h3-17H,1H2,2H3/b10-4-,18-9+
InChIKeyXFIQCORKYHSWIN-WPAOCOIMSA-N
XLogP6.94
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.46
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?
The IUPAC name of 5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene (CID 129162620) is 5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene.
What is the SMILES notation for 5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?
The canonical SMILES for 5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene is C=C/C=C(\C=C/C)c1ccc2c(c1)c1ccccc1n1c3ccccc3nc21.
What is the InChIKey of 5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?
The InChIKey is XFIQCORKYHSWIN-WPAOCOIMSA-N. The full InChI is InChI=1S/C26H20N2/c1-3-9-18(10-4-2)19-15-16-21-22(17-19)20-11-5-7-13-24(20)28-25-14-8-6-12-23(25)27-26(21)28/h3-17H,1H2,2H3/b10-4-,18-9+.
What are the key properties of 5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?
5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene has a molecular weight of 360.46 g/mol, XLogP of 6.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene is sourced from PubChem (CID 129162620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).