20-phenyl-2,9,13,20-tetrazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(17),3,5,7,9,11(16),12,14,18,21,23,25,27-tridecaene

C30H18N4 — CID 163695553

About 20-phenyl-2,9,13,20-tetrazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(17),3,5,7,9,11(16),12,14,18,21,23,25,27-tridecaene

20-phenyl-2,9,13,20-tetrazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(17),3,5,7,9,11(16),12,14,18,21,23,25,27-tridecaene (PubChem CID 163695553) has the molecular formula C30H18N4 and a molecular weight of 434.50 g/mol. Its IUPAC name is 20-phenyl-2,9,13,20-tetrazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(17),3,5,7,9,11(16),12,14,18,21,23,25,27-tridecaene.

Molecular Properties

• Compound Name: 20-phenyl-2,9,13,20-tetrazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(17),3,5,7,9,11(16),12,14,18,21,23,25,27-tridecaene
• PubChem CID: 163695553
• Molecular Formula: C30H18N4
• Molecular Weight: 434.50 g/mol
• Exact Mass: 434.15
• IUPAC Name: 20-phenyl-2,9,13,20-tetrazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(17),3,5,7,9,11(16),12,14,18,21,23,25,27-tridecaene
• SMILES: c1ccc(-n2c3ccccc3c3cc4c(cc32)c2ccncc2c2nc3ccccc3n42)cc1
• InChI: InChI=1S/C30H18N4/c1-2-8-19(9-3-1)33-26-12-6-4-10-21(26)23-17-29-22(16-28(23)33)20-14-15-31-18-24(20)30-32-25-11-5-7-13-27(25)34(29)30/h1-18H
• InChIKey: ZRJZHCQGHGLNRV-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 35.12 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.50
LogP ≤ 5	7.29
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 20-phenyl-2,9,13,20-tetrazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(17),3,5,7,9,11(16),12,14,18,21,23,25,27-tridecaene?

The IUPAC name of 20-phenyl-2,9,13,20-tetrazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(17),3,5,7,9,11(16),12,14,18,21,23,25,27-tridecaene (CID 163695553) is 20-phenyl-2,9,13,20-tetrazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(17),3,5,7,9,11(16),12,14,18,21,23,25,27-tridecaene.

What is the SMILES notation for 20-phenyl-2,9,13,20-tetrazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(17),3,5,7,9,11(16),12,14,18,21,23,25,27-tridecaene?

The canonical SMILES for 20-phenyl-2,9,13,20-tetrazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(17),3,5,7,9,11(16),12,14,18,21,23,25,27-tridecaene is c1ccc(-n2c3ccccc3c3cc4c(cc32)c2ccncc2c2nc3ccccc3n42)cc1.

What is the InChIKey of 20-phenyl-2,9,13,20-tetrazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(17),3,5,7,9,11(16),12,14,18,21,23,25,27-tridecaene?

The InChIKey is ZRJZHCQGHGLNRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18N4/c1-2-8-19(9-3-1)33-26-12-6-4-10-21(26)23-17-29-22(16-28(23)33)20-14-15-31-18-24(20)30-32-25-11-5-7-13-27(25)34(29)30/h1-18H.

What are the key properties of 20-phenyl-2,9,13,20-tetrazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(17),3,5,7,9,11(16),12,14,18,21,23,25,27-tridecaene?

20-phenyl-2,9,13,20-tetrazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(17),3,5,7,9,11(16),12,14,18,21,23,25,27-tridecaene has a molecular weight of 434.50 g/mol, XLogP of 7.29, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 20-phenyl-2,9,13,20-tetrazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(17),3,5,7,9,11(16),12,14,18,21,23,25,27-tridecaene is sourced from PubChem (CID 163695553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).