13-azaheptacyclo[13.10.2.02,14.03,12.05,10.019,27.022,26]heptacosa-1(25),2(14),3,5,7,9,11,15,17,19(27),20,22(26),23-tridecaene

C26H15N — CID 122489101

IUPAC13-azaheptacyclo[13.10.2.02,14.03,12.05,10.019,27.022,26]heptacosa-1(25),2(14),3,5,7,9,11,15,17,19(27),20,22(26),23-tridecaene
SMILESc1ccc2cc3c(cc2c1)[nH]c1c2cccc4ccc5cccc(c31)c5c42
InChIInChI=1S/C26H15N/c1-2-6-18-14-22-21(13-17(18)5-1)25-19-9-3-7-15-11-12-16-8-4-10-20(26(25)27-22)24(16)23(15)19/h1-14,27H
InChIKeyZXRQXQIXSSEDAA-UHFFFAOYSA-N
MW341.41 g/mol
LogP7.37
Rot. Bonds

About 13-azaheptacyclo[13.10.2.02,14.03,12.05,10.019,27.022,26]heptacosa-1(25),2(14),3,5,7,9,11,15,17,19(27),20,22(26),23-tridecaene

13-azaheptacyclo[13.10.2.02,14.03,12.05,10.019,27.022,26]heptacosa-1(25),2(14),3,5,7,9,11,15,17,19(27),20,22(26),23-tridecaene (PubChem CID 122489101) has the molecular formula C26H15N and a molecular weight of 341.41 g/mol. Its IUPAC name is 13-azaheptacyclo[13.10.2.02,14.03,12.05,10.019,27.022,26]heptacosa-1(25),2(14),3,5,7,9,11,15,17,19(27),20,22(26),23-tridecaene.

Molecular Properties

Compound Name13-azaheptacyclo[13.10.2.02,14.03,12.05,10.019,27.022,26]heptacosa-1(25),2(14),3,5,7,9,11,15,17,19(27),20,22(26),23-tridecaene
PubChem CID122489101
Molecular FormulaC26H15N
Molecular Weight341.41 g/mol
Exact Mass341.12
IUPAC Name13-azaheptacyclo[13.10.2.02,14.03,12.05,10.019,27.022,26]heptacosa-1(25),2(14),3,5,7,9,11,15,17,19(27),20,22(26),23-tridecaene
SMILESc1ccc2cc3c(cc2c1)[nH]c1c2cccc4ccc5cccc(c31)c5c42
InChIInChI=1S/C26H15N/c1-2-6-18-14-22-21(13-17(18)5-1)25-19-9-3-7-15-11-12-16-8-4-10-20(26(25)27-22)24(16)23(15)19/h1-14,27H
InChIKeyZXRQXQIXSSEDAA-UHFFFAOYSA-N
XLogP7.37
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.41
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 13-azaheptacyclo[13.10.2.02,14.03,12.05,10.019,27.022,26]heptacosa-1(25),2(14),3,5,7,9,11,15,17,19(27),20,22(26),23-tridecaene?
The IUPAC name of 13-azaheptacyclo[13.10.2.02,14.03,12.05,10.019,27.022,26]heptacosa-1(25),2(14),3,5,7,9,11,15,17,19(27),20,22(26),23-tridecaene (CID 122489101) is 13-azaheptacyclo[13.10.2.02,14.03,12.05,10.019,27.022,26]heptacosa-1(25),2(14),3,5,7,9,11,15,17,19(27),20,22(26),23-tridecaene.
What is the SMILES notation for 13-azaheptacyclo[13.10.2.02,14.03,12.05,10.019,27.022,26]heptacosa-1(25),2(14),3,5,7,9,11,15,17,19(27),20,22(26),23-tridecaene?
The canonical SMILES for 13-azaheptacyclo[13.10.2.02,14.03,12.05,10.019,27.022,26]heptacosa-1(25),2(14),3,5,7,9,11,15,17,19(27),20,22(26),23-tridecaene is c1ccc2cc3c(cc2c1)[nH]c1c2cccc4ccc5cccc(c31)c5c42.
What is the InChIKey of 13-azaheptacyclo[13.10.2.02,14.03,12.05,10.019,27.022,26]heptacosa-1(25),2(14),3,5,7,9,11,15,17,19(27),20,22(26),23-tridecaene?
The InChIKey is ZXRQXQIXSSEDAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15N/c1-2-6-18-14-22-21(13-17(18)5-1)25-19-9-3-7-15-11-12-16-8-4-10-20(26(25)27-22)24(16)23(15)19/h1-14,27H.
What are the key properties of 13-azaheptacyclo[13.10.2.02,14.03,12.05,10.019,27.022,26]heptacosa-1(25),2(14),3,5,7,9,11,15,17,19(27),20,22(26),23-tridecaene?
13-azaheptacyclo[13.10.2.02,14.03,12.05,10.019,27.022,26]heptacosa-1(25),2(14),3,5,7,9,11,15,17,19(27),20,22(26),23-tridecaene has a molecular weight of 341.41 g/mol, XLogP of 7.37, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 13-azaheptacyclo[13.10.2.02,14.03,12.05,10.019,27.022,26]heptacosa-1(25),2(14),3,5,7,9,11,15,17,19(27),20,22(26),23-tridecaene is sourced from PubChem (CID 122489101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).