13-pyren-2-yl-1,13-diazaoctacyclo[17.10.1.02,18.04,16.06,14.07,12.023,30.024,29]triaconta-2,4,6(14),7,9,11,15,17,19,21,23(30),24,26,28-tetradecaene

C44H24N2 — CID 142323872

About 13-pyren-2-yl-1,13-diazaoctacyclo[17.10.1.02,18.04,16.06,14.07,12.023,30.024,29]triaconta-2,4,6(14),7,9,11,15,17,19,21,23(30),24,26,28-tetradecaene

13-pyren-2-yl-1,13-diazaoctacyclo[17.10.1.02,18.04,16.06,14.07,12.023,30.024,29]triaconta-2,4,6(14),7,9,11,15,17,19,21,23(30),24,26,28-tetradecaene (PubChem CID 142323872) has the molecular formula C44H24N2 and a molecular weight of 580.69 g/mol. Its IUPAC name is 13-pyren-2-yl-1,13-diazaoctacyclo[17.10.1.02,18.04,16.06,14.07,12.023,30.024,29]triaconta-2,4,6(14),7,9,11,15,17,19,21,23(30),24,26,28-tetradecaene.

Molecular Properties

• Compound Name: 13-pyren-2-yl-1,13-diazaoctacyclo[17.10.1.02,18.04,16.06,14.07,12.023,30.024,29]triaconta-2,4,6(14),7,9,11,15,17,19,21,23(30),24,26,28-tetradecaene
• PubChem CID: 142323872
• Molecular Formula: C44H24N2
• Molecular Weight: 580.69 g/mol
• Exact Mass: 580.19
• IUPAC Name: 13-pyren-2-yl-1,13-diazaoctacyclo[17.10.1.02,18.04,16.06,14.07,12.023,30.024,29]triaconta-2,4,6(14),7,9,11,15,17,19,21,23(30),24,26,28-tetradecaene
• SMILES: c1cc2ccc3cc(-n4c5ccccc5c5cc6cc7c(cc6cc54)c4cccc5c6ccccc6n7c54)cc4ccc(c1)c2c34
• InChI: InChI=1S/C44H24N2/c1-4-14-39-32(9-1)34-11-6-12-35-37-22-30-23-40-36(21-29(30)24-41(37)46(39)44(34)35)33-10-2-3-13-38(33)45(40)31-19-27-17-15-25-7-5-8-26-16-18-28(20-31)43(27)42(25)26/h1-24H
• InChIKey: ZCDUKPJPLGSFBU-UHFFFAOYSA-N
• XLogP: 11.98
• TPSA: 9.34 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.69
LogP ≤ 5	11.98
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 13-pyren-2-yl-1,13-diazaoctacyclo[17.10.1.02,18.04,16.06,14.07,12.023,30.024,29]triaconta-2,4,6(14),7,9,11,15,17,19,21,23(30),24,26,28-tetradecaene?

The IUPAC name of 13-pyren-2-yl-1,13-diazaoctacyclo[17.10.1.02,18.04,16.06,14.07,12.023,30.024,29]triaconta-2,4,6(14),7,9,11,15,17,19,21,23(30),24,26,28-tetradecaene (CID 142323872) is 13-pyren-2-yl-1,13-diazaoctacyclo[17.10.1.02,18.04,16.06,14.07,12.023,30.024,29]triaconta-2,4,6(14),7,9,11,15,17,19,21,23(30),24,26,28-tetradecaene.

What is the SMILES notation for 13-pyren-2-yl-1,13-diazaoctacyclo[17.10.1.02,18.04,16.06,14.07,12.023,30.024,29]triaconta-2,4,6(14),7,9,11,15,17,19,21,23(30),24,26,28-tetradecaene?

The canonical SMILES for 13-pyren-2-yl-1,13-diazaoctacyclo[17.10.1.02,18.04,16.06,14.07,12.023,30.024,29]triaconta-2,4,6(14),7,9,11,15,17,19,21,23(30),24,26,28-tetradecaene is c1cc2ccc3cc(-n4c5ccccc5c5cc6cc7c(cc6cc54)c4cccc5c6ccccc6n7c54)cc4ccc(c1)c2c34.

What is the InChIKey of 13-pyren-2-yl-1,13-diazaoctacyclo[17.10.1.02,18.04,16.06,14.07,12.023,30.024,29]triaconta-2,4,6(14),7,9,11,15,17,19,21,23(30),24,26,28-tetradecaene?

The InChIKey is ZCDUKPJPLGSFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H24N2/c1-4-14-39-32(9-1)34-11-6-12-35-37-22-30-23-40-36(21-29(30)24-41(37)46(39)44(34)35)33-10-2-3-13-38(33)45(40)31-19-27-17-15-25-7-5-8-26-16-18-28(20-31)43(27)42(25)26/h1-24H.

What are the key properties of 13-pyren-2-yl-1,13-diazaoctacyclo[17.10.1.02,18.04,16.06,14.07,12.023,30.024,29]triaconta-2,4,6(14),7,9,11,15,17,19,21,23(30),24,26,28-tetradecaene?

13-pyren-2-yl-1,13-diazaoctacyclo[17.10.1.02,18.04,16.06,14.07,12.023,30.024,29]triaconta-2,4,6(14),7,9,11,15,17,19,21,23(30),24,26,28-tetradecaene has a molecular weight of 580.69 g/mol, XLogP of 11.98, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 13-pyren-2-yl-1,13-diazaoctacyclo[17.10.1.02,18.04,16.06,14.07,12.023,30.024,29]triaconta-2,4,6(14),7,9,11,15,17,19,21,23(30),24,26,28-tetradecaene is sourced from PubChem (CID 142323872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).