hexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,10,12(17),13,15,18,20,22,24-tridecaene-14,15-dicarbonitrile

C28H14N2 — CID 139436117

IUPAChexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,10,12(17),13,15,18,20,22,24-tridecaene-14,15-dicarbonitrile
SMILESN#Cc1cc2c(cc1C#N)c1cc3ccccc3cc1c1cc3ccccc3cc21
InChIInChI=1S/C28H14N2/c29-15-21-13-27-25-11-19-7-3-1-5-17(19)9-23(25)24-10-18-6-2-4-8-20(18)12-26(24)28(27)14-22(21)16-30/h1-14H
InChIKeyCIMHXIMLJPPFKG-UHFFFAOYSA-N
MW378.43 g/mol
LogP7.20
Rot. Bonds

About hexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,10,12(17),13,15,18,20,22,24-tridecaene-14,15-dicarbonitrile

hexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,10,12(17),13,15,18,20,22,24-tridecaene-14,15-dicarbonitrile (PubChem CID 139436117) has the molecular formula C28H14N2 and a molecular weight of 378.43 g/mol. Its IUPAC name is hexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,10,12(17),13,15,18,20,22,24-tridecaene-14,15-dicarbonitrile.

Molecular Properties

Compound Namehexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,10,12(17),13,15,18,20,22,24-tridecaene-14,15-dicarbonitrile
PubChem CID139436117
Molecular FormulaC28H14N2
Molecular Weight378.43 g/mol
Exact Mass378.12
IUPAC Namehexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,10,12(17),13,15,18,20,22,24-tridecaene-14,15-dicarbonitrile
SMILESN#Cc1cc2c(cc1C#N)c1cc3ccccc3cc1c1cc3ccccc3cc21
InChIInChI=1S/C28H14N2/c29-15-21-13-27-25-11-19-7-3-1-5-17(19)9-23(25)24-10-18-6-2-4-8-20(18)12-26(24)28(27)14-22(21)16-30/h1-14H
InChIKeyCIMHXIMLJPPFKG-UHFFFAOYSA-N
XLogP7.20
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.43
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze hexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,10,12(17),13,15,18,20,22,24-tridecaene-14,15-dicarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of hexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,10,12(17),13,15,18,20,22,24-tridecaene-14,15-dicarbonitrile?
The IUPAC name of hexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,10,12(17),13,15,18,20,22,24-tridecaene-14,15-dicarbonitrile (CID 139436117) is hexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,10,12(17),13,15,18,20,22,24-tridecaene-14,15-dicarbonitrile.
What is the SMILES notation for hexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,10,12(17),13,15,18,20,22,24-tridecaene-14,15-dicarbonitrile?
The canonical SMILES for hexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,10,12(17),13,15,18,20,22,24-tridecaene-14,15-dicarbonitrile is N#Cc1cc2c(cc1C#N)c1cc3ccccc3cc1c1cc3ccccc3cc21.
What is the InChIKey of hexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,10,12(17),13,15,18,20,22,24-tridecaene-14,15-dicarbonitrile?
The InChIKey is CIMHXIMLJPPFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H14N2/c29-15-21-13-27-25-11-19-7-3-1-5-17(19)9-23(25)24-10-18-6-2-4-8-20(18)12-26(24)28(27)14-22(21)16-30/h1-14H.
What are the key properties of hexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,10,12(17),13,15,18,20,22,24-tridecaene-14,15-dicarbonitrile?
hexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,10,12(17),13,15,18,20,22,24-tridecaene-14,15-dicarbonitrile has a molecular weight of 378.43 g/mol, XLogP of 7.20, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,10,12(17),13,15,18,20,22,24-tridecaene-14,15-dicarbonitrile is sourced from PubChem (CID 139436117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).