27-azaheptacyclo[12.11.1.13,25.02,7.08,13.018,26.019,24]heptacosa-1(25),2(7),3,5,8(13),11,14,16,18(26),19,21,23-dodecaene

C26H17N — CID 155151386

IUPAC27-azaheptacyclo[12.11.1.13,25.02,7.08,13.018,26.019,24]heptacosa-1(25),2(7),3,5,8(13),11,14,16,18(26),19,21,23-dodecaene
SMILESC1=CC2=C(CC1)c1cccc3[nH]c4c5ccccc5c5cccc2c5c4c13
InChIInChI=1S/C26H17N/c1-2-8-16-15(7-1)18-11-5-12-19-17-9-3-4-10-21(17)26-25(23(18)19)24-20(16)13-6-14-22(24)27-26/h1,3-7,9-14,27H,2,8H2
InChIKeyNNFHHZPOSPGTCD-UHFFFAOYSA-N
MW343.43 g/mol
LogP7.20
Rot. Bonds

About 27-azaheptacyclo[12.11.1.13,25.02,7.08,13.018,26.019,24]heptacosa-1(25),2(7),3,5,8(13),11,14,16,18(26),19,21,23-dodecaene

27-azaheptacyclo[12.11.1.13,25.02,7.08,13.018,26.019,24]heptacosa-1(25),2(7),3,5,8(13),11,14,16,18(26),19,21,23-dodecaene (PubChem CID 155151386) has the molecular formula C26H17N and a molecular weight of 343.43 g/mol. Its IUPAC name is 27-azaheptacyclo[12.11.1.13,25.02,7.08,13.018,26.019,24]heptacosa-1(25),2(7),3,5,8(13),11,14,16,18(26),19,21,23-dodecaene.

Molecular Properties

Compound Name27-azaheptacyclo[12.11.1.13,25.02,7.08,13.018,26.019,24]heptacosa-1(25),2(7),3,5,8(13),11,14,16,18(26),19,21,23-dodecaene
PubChem CID155151386
Molecular FormulaC26H17N
Molecular Weight343.43 g/mol
Exact Mass343.14
IUPAC Name27-azaheptacyclo[12.11.1.13,25.02,7.08,13.018,26.019,24]heptacosa-1(25),2(7),3,5,8(13),11,14,16,18(26),19,21,23-dodecaene
SMILESC1=CC2=C(CC1)c1cccc3[nH]c4c5ccccc5c5cccc2c5c4c13
InChIInChI=1S/C26H17N/c1-2-8-16-15(7-1)18-11-5-12-19-17-9-3-4-10-21(17)26-25(23(18)19)24-20(16)13-6-14-22(24)27-26/h1,3-7,9-14,27H,2,8H2
InChIKeyNNFHHZPOSPGTCD-UHFFFAOYSA-N
XLogP7.20
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.43
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 27-azaheptacyclo[12.11.1.13,25.02,7.08,13.018,26.019,24]heptacosa-1(25),2(7),3,5,8(13),11,14,16,18(26),19,21,23-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 27-azaheptacyclo[12.11.1.13,25.02,7.08,13.018,26.019,24]heptacosa-1(25),2(7),3,5,8(13),11,14,16,18(26),19,21,23-dodecaene?
The IUPAC name of 27-azaheptacyclo[12.11.1.13,25.02,7.08,13.018,26.019,24]heptacosa-1(25),2(7),3,5,8(13),11,14,16,18(26),19,21,23-dodecaene (CID 155151386) is 27-azaheptacyclo[12.11.1.13,25.02,7.08,13.018,26.019,24]heptacosa-1(25),2(7),3,5,8(13),11,14,16,18(26),19,21,23-dodecaene.
What is the SMILES notation for 27-azaheptacyclo[12.11.1.13,25.02,7.08,13.018,26.019,24]heptacosa-1(25),2(7),3,5,8(13),11,14,16,18(26),19,21,23-dodecaene?
The canonical SMILES for 27-azaheptacyclo[12.11.1.13,25.02,7.08,13.018,26.019,24]heptacosa-1(25),2(7),3,5,8(13),11,14,16,18(26),19,21,23-dodecaene is C1=CC2=C(CC1)c1cccc3[nH]c4c5ccccc5c5cccc2c5c4c13.
What is the InChIKey of 27-azaheptacyclo[12.11.1.13,25.02,7.08,13.018,26.019,24]heptacosa-1(25),2(7),3,5,8(13),11,14,16,18(26),19,21,23-dodecaene?
The InChIKey is NNFHHZPOSPGTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17N/c1-2-8-16-15(7-1)18-11-5-12-19-17-9-3-4-10-21(17)26-25(23(18)19)24-20(16)13-6-14-22(24)27-26/h1,3-7,9-14,27H,2,8H2.
What are the key properties of 27-azaheptacyclo[12.11.1.13,25.02,7.08,13.018,26.019,24]heptacosa-1(25),2(7),3,5,8(13),11,14,16,18(26),19,21,23-dodecaene?
27-azaheptacyclo[12.11.1.13,25.02,7.08,13.018,26.019,24]heptacosa-1(25),2(7),3,5,8(13),11,14,16,18(26),19,21,23-dodecaene has a molecular weight of 343.43 g/mol, XLogP of 7.20, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 27-azaheptacyclo[12.11.1.13,25.02,7.08,13.018,26.019,24]heptacosa-1(25),2(7),3,5,8(13),11,14,16,18(26),19,21,23-dodecaene is sourced from PubChem (CID 155151386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).