2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.014,19.022,27]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaene

C27H16N2 — CID 134336257

About 2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.014,19.022,27]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaene

2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.014,19.022,27]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaene (PubChem CID 134336257) has the molecular formula C27H16N2 and a molecular weight of 368.44 g/mol. Its IUPAC name is 2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.014,19.022,27]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaene.

Molecular Properties

• Compound Name: 2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.014,19.022,27]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaene
• PubChem CID: 134336257
• Molecular Formula: C27H16N2
• Molecular Weight: 368.44 g/mol
• Exact Mass: 368.13
• IUPAC Name: 2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.014,19.022,27]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaene
• SMILES: c1ccc2c(c1)ccc1c2c2c3ccccc3ccc2n2c3ccccc3nc12
• InChI: InChI=1S/C27H16N2/c1-3-9-19-17(7-1)13-15-21-25(19)26-20-10-4-2-8-18(20)14-16-24(26)29-23-12-6-5-11-22(23)28-27(21)29/h1-16H
• InChIKey: ZYWMUDIGRQIQPN-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 17.30 Ų
• H-Bond Acceptors: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	368.44
LogP ≤ 5	7.10
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 2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.014,19.022,27]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaene?

The IUPAC name of 2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.014,19.022,27]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaene (CID 134336257) is 2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.014,19.022,27]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaene.

What is the SMILES notation for 2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.014,19.022,27]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaene?

The canonical SMILES for 2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.014,19.022,27]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaene is c1ccc2c(c1)ccc1c2c2c3ccccc3ccc2n2c3ccccc3nc12.

What is the InChIKey of 2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.014,19.022,27]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaene?

The InChIKey is ZYWMUDIGRQIQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16N2/c1-3-9-19-17(7-1)13-15-21-25(19)26-20-10-4-2-8-18(20)14-16-24(26)29-23-12-6-5-11-22(23)28-27(21)29/h1-16H.

What are the key properties of 2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.014,19.022,27]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaene?

2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.014,19.022,27]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaene has a molecular weight of 368.44 g/mol, XLogP of 7.10, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.014,19.022,27]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaene is sourced from PubChem (CID 134336257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).