15-ethyl-18,29-diazaheptacyclo[16.11.0.02,11.03,8.012,17.019,28.022,27]nonacosa-1(29),2(11),3,5,7,9,12(17),13,15,19(28),20,22,24,26-tetradecaene

C29H20N2 — CID 122533742

About 15-ethyl-18,29-diazaheptacyclo[16.11.0.02,11.03,8.012,17.019,28.022,27]nonacosa-1(29),2(11),3,5,7,9,12(17),13,15,19(28),20,22,24,26-tetradecaene

15-ethyl-18,29-diazaheptacyclo[16.11.0.02,11.03,8.012,17.019,28.022,27]nonacosa-1(29),2(11),3,5,7,9,12(17),13,15,19(28),20,22,24,26-tetradecaene (PubChem CID 122533742) has the molecular formula C29H20N2 and a molecular weight of 396.49 g/mol. Its IUPAC name is 15-ethyl-18,29-diazaheptacyclo[16.11.0.02,11.03,8.012,17.019,28.022,27]nonacosa-1(29),2(11),3,5,7,9,12(17),13,15,19(28),20,22,24,26-tetradecaene.

Molecular Properties

• Compound Name: 15-ethyl-18,29-diazaheptacyclo[16.11.0.02,11.03,8.012,17.019,28.022,27]nonacosa-1(29),2(11),3,5,7,9,12(17),13,15,19(28),20,22,24,26-tetradecaene
• PubChem CID: 122533742
• Molecular Formula: C29H20N2
• Molecular Weight: 396.49 g/mol
• Exact Mass: 396.16
• IUPAC Name: 15-ethyl-18,29-diazaheptacyclo[16.11.0.02,11.03,8.012,17.019,28.022,27]nonacosa-1(29),2(11),3,5,7,9,12(17),13,15,19(28),20,22,24,26-tetradecaene
• SMILES: CCc1ccc2c3ccc4ccccc4c3c3nc4c5ccccc5ccc4n3c2c1
• InChI: InChI=1S/C29H20N2/c1-2-18-11-14-23-24-15-12-19-7-3-5-9-21(19)27(24)29-30-28-22-10-6-4-8-20(22)13-16-25(28)31(29)26(23)17-18/h3-17H,2H2,1H3
• InChIKey: BPFNDAKLDVVWAW-UHFFFAOYSA-N
• XLogP: 7.66
• TPSA: 17.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.49
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15-ethyl-18,29-diazaheptacyclo[16.11.0.02,11.03,8.012,17.019,28.022,27]nonacosa-1(29),2(11),3,5,7,9,12(17),13,15,19(28),20,22,24,26-tetradecaene?

The IUPAC name of 15-ethyl-18,29-diazaheptacyclo[16.11.0.02,11.03,8.012,17.019,28.022,27]nonacosa-1(29),2(11),3,5,7,9,12(17),13,15,19(28),20,22,24,26-tetradecaene (CID 122533742) is 15-ethyl-18,29-diazaheptacyclo[16.11.0.02,11.03,8.012,17.019,28.022,27]nonacosa-1(29),2(11),3,5,7,9,12(17),13,15,19(28),20,22,24,26-tetradecaene.

What is the SMILES notation for 15-ethyl-18,29-diazaheptacyclo[16.11.0.02,11.03,8.012,17.019,28.022,27]nonacosa-1(29),2(11),3,5,7,9,12(17),13,15,19(28),20,22,24,26-tetradecaene?

The canonical SMILES for 15-ethyl-18,29-diazaheptacyclo[16.11.0.02,11.03,8.012,17.019,28.022,27]nonacosa-1(29),2(11),3,5,7,9,12(17),13,15,19(28),20,22,24,26-tetradecaene is CCc1ccc2c3ccc4ccccc4c3c3nc4c5ccccc5ccc4n3c2c1.

What is the InChIKey of 15-ethyl-18,29-diazaheptacyclo[16.11.0.02,11.03,8.012,17.019,28.022,27]nonacosa-1(29),2(11),3,5,7,9,12(17),13,15,19(28),20,22,24,26-tetradecaene?

The InChIKey is BPFNDAKLDVVWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20N2/c1-2-18-11-14-23-24-15-12-19-7-3-5-9-21(19)27(24)29-30-28-22-10-6-4-8-20(22)13-16-25(28)31(29)26(23)17-18/h3-17H,2H2,1H3.

What are the key properties of 15-ethyl-18,29-diazaheptacyclo[16.11.0.02,11.03,8.012,17.019,28.022,27]nonacosa-1(29),2(11),3,5,7,9,12(17),13,15,19(28),20,22,24,26-tetradecaene?

15-ethyl-18,29-diazaheptacyclo[16.11.0.02,11.03,8.012,17.019,28.022,27]nonacosa-1(29),2(11),3,5,7,9,12(17),13,15,19(28),20,22,24,26-tetradecaene has a molecular weight of 396.49 g/mol, XLogP of 7.66, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 15-ethyl-18,29-diazaheptacyclo[16.11.0.02,11.03,8.012,17.019,28.022,27]nonacosa-1(29),2(11),3,5,7,9,12(17),13,15,19(28),20,22,24,26-tetradecaene is sourced from PubChem (CID 122533742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).