4-azahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaene

C25H15N — CID 146641531

IUPAC4-azahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaene
SMILESc1ccc2c(c1)c1ccccc1c1c3cnccc3c3ccccc3c21
InChIInChI=1S/C25H15N/c1-4-10-20-16(7-1)17-8-2-6-12-22(17)25-23-15-26-14-13-19(23)18-9-3-5-11-21(18)24(20)25/h1-15H
InChIKeyZUMWQNYBPNOSTD-UHFFFAOYSA-N
MW329.40 g/mol
LogP6.85
Rot. Bonds

About 4-azahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaene

4-azahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaene (PubChem CID 146641531) has the molecular formula C25H15N and a molecular weight of 329.40 g/mol. Its IUPAC name is 4-azahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaene.

Molecular Properties

Compound Name4-azahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaene
PubChem CID146641531
Molecular FormulaC25H15N
Molecular Weight329.40 g/mol
Exact Mass329.12
IUPAC Name4-azahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaene
SMILESc1ccc2c(c1)c1ccccc1c1c3cnccc3c3ccccc3c21
InChIInChI=1S/C25H15N/c1-4-10-20-16(7-1)17-8-2-6-12-22(17)25-23-15-26-14-13-19(23)18-9-3-5-11-21(18)24(20)25/h1-15H
InChIKeyZUMWQNYBPNOSTD-UHFFFAOYSA-N
XLogP6.85
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.40
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-azahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-azahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaene?
The IUPAC name of 4-azahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaene (CID 146641531) is 4-azahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaene.
What is the SMILES notation for 4-azahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaene?
The canonical SMILES for 4-azahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaene is c1ccc2c(c1)c1ccccc1c1c3cnccc3c3ccccc3c21.
What is the InChIKey of 4-azahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaene?
The InChIKey is ZUMWQNYBPNOSTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15N/c1-4-10-20-16(7-1)17-8-2-6-12-22(17)25-23-15-26-14-13-19(23)18-9-3-5-11-21(18)24(20)25/h1-15H.
What are the key properties of 4-azahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaene?
4-azahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaene has a molecular weight of 329.40 g/mol, XLogP of 6.85, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaene is sourced from PubChem (CID 146641531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).