4,15-diazaheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecaene

C26H14N2 — CID 137442443

IUPAC4,15-diazaheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecaene
SMILESc1ccc2c(c1)N=c1c-2ccc2c1=c1c(c3ccccc3c3ccccc13)=N2
InChIInChI=1S/C26H14N2/c1-3-10-18-15(7-1)16-8-2-4-11-19(16)25-23(18)24-22(28-25)14-13-20-17-9-5-6-12-21(17)27-26(20)24/h1-14H
InChIKeyJYUCFBZJFTWCNX-UHFFFAOYSA-N
MW354.41 g/mol
LogP5.48
Rot. Bonds

About 4,15-diazaheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecaene

4,15-diazaheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecaene (PubChem CID 137442443) has the molecular formula C26H14N2 and a molecular weight of 354.41 g/mol. Its IUPAC name is 4,15-diazaheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecaene.

Molecular Properties

Compound Name4,15-diazaheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecaene
PubChem CID137442443
Molecular FormulaC26H14N2
Molecular Weight354.41 g/mol
Exact Mass354.12
IUPAC Name4,15-diazaheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecaene
SMILESc1ccc2c(c1)N=c1c-2ccc2c1=c1c(c3ccccc3c3ccccc13)=N2
InChIInChI=1S/C26H14N2/c1-3-10-18-15(7-1)16-8-2-4-11-19(16)25-23(18)24-22(28-25)14-13-20-17-9-5-6-12-21(17)27-26(20)24/h1-14H
InChIKeyJYUCFBZJFTWCNX-UHFFFAOYSA-N
XLogP5.48
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.41
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4,15-diazaheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,15-diazaheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecaene?
The IUPAC name of 4,15-diazaheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecaene (CID 137442443) is 4,15-diazaheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecaene.
What is the SMILES notation for 4,15-diazaheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecaene?
The canonical SMILES for 4,15-diazaheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecaene is c1ccc2c(c1)N=c1c-2ccc2c1=c1c(c3ccccc3c3ccccc13)=N2.
What is the InChIKey of 4,15-diazaheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecaene?
The InChIKey is JYUCFBZJFTWCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14N2/c1-3-10-18-15(7-1)16-8-2-4-11-19(16)25-23(18)24-22(28-25)14-13-20-17-9-5-6-12-21(17)27-26(20)24/h1-14H.
What are the key properties of 4,15-diazaheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecaene?
4,15-diazaheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecaene has a molecular weight of 354.41 g/mol, XLogP of 5.48, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,15-diazaheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecaene is sourced from PubChem (CID 137442443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).