13-(1,10-phenanthrolin-2-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene

C40H22N4 — CID 130258624

About 13-(1,10-phenanthrolin-2-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene

13-(1,10-phenanthrolin-2-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene (PubChem CID 130258624) has the molecular formula C40H22N4 and a molecular weight of 558.64 g/mol. Its IUPAC name is 13-(1,10-phenanthrolin-2-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene.

Molecular Properties

• Compound Name: 13-(1,10-phenanthrolin-2-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene
• PubChem CID: 130258624
• Molecular Formula: C40H22N4
• Molecular Weight: 558.64 g/mol
• Exact Mass: 558.18
• IUPAC Name: 13-(1,10-phenanthrolin-2-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene
• SMILES: c1ccc2c(c1)ccc1c2c2c3c4ccccc4n4c5ccccc5c(cc2n1-c1ccc2ccc5cccnc5c2n1)c34
• InChI: InChI=1S/C40H22N4/c1-2-10-26-23(8-1)17-19-32-35(26)37-33(43(32)34-20-18-25-16-15-24-9-7-21-41-38(24)39(25)42-34)22-29-27-11-3-5-13-30(27)44-31-14-6-4-12-28(31)36(37)40(29)44/h1-22H
• InChIKey: LLAGNAXDMREGKX-UHFFFAOYSA-N
• XLogP: 10.18
• TPSA: 35.12 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.64
LogP ≤ 5	10.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13-(1,10-phenanthrolin-2-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene?

The IUPAC name of 13-(1,10-phenanthrolin-2-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene (CID 130258624) is 13-(1,10-phenanthrolin-2-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene.

What is the SMILES notation for 13-(1,10-phenanthrolin-2-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene?

The canonical SMILES for 13-(1,10-phenanthrolin-2-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene is c1ccc2c(c1)ccc1c2c2c3c4ccccc4n4c5ccccc5c(cc2n1-c1ccc2ccc5cccnc5c2n1)c34.

What is the InChIKey of 13-(1,10-phenanthrolin-2-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene?

The InChIKey is LLAGNAXDMREGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22N4/c1-2-10-26-23(8-1)17-19-32-35(26)37-33(43(32)34-20-18-25-16-15-24-9-7-21-41-38(24)39(25)42-34)22-29-27-11-3-5-13-30(27)44-31-14-6-4-12-28(31)36(37)40(29)44/h1-22H.

What are the key properties of 13-(1,10-phenanthrolin-2-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene?

13-(1,10-phenanthrolin-2-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene has a molecular weight of 558.64 g/mol, XLogP of 10.18, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 13-(1,10-phenanthrolin-2-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene is sourced from PubChem (CID 130258624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).