19-phenyl-3,5,10,19-tetrazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),2,4(9),5,7,11,13,15,18(26),20,22,24,27-tridecaene

C30H18N4 — CID 161259395

About 19-phenyl-3,5,10,19-tetrazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),2,4(9),5,7,11,13,15,18(26),20,22,24,27-tridecaene

19-phenyl-3,5,10,19-tetrazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),2,4(9),5,7,11,13,15,18(26),20,22,24,27-tridecaene (PubChem CID 161259395) has the molecular formula C30H18N4 and a molecular weight of 434.50 g/mol. Its IUPAC name is 19-phenyl-3,5,10,19-tetrazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),2,4(9),5,7,11,13,15,18(26),20,22,24,27-tridecaene.

Molecular Properties

• Compound Name: 19-phenyl-3,5,10,19-tetrazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),2,4(9),5,7,11,13,15,18(26),20,22,24,27-tridecaene
• PubChem CID: 161259395
• Molecular Formula: C30H18N4
• Molecular Weight: 434.50 g/mol
• Exact Mass: 434.15
• IUPAC Name: 19-phenyl-3,5,10,19-tetrazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),2,4(9),5,7,11,13,15,18(26),20,22,24,27-tridecaene
• SMILES: c1ccc(-n2c3ccccc3c3ccc4c(c5ccccc5n5c6cccnc6nc45)c32)cc1
• InChI: InChI=1S/C30H18N4/c1-2-9-19(10-3-1)33-24-13-6-4-11-20(24)21-16-17-23-27(28(21)33)22-12-5-7-14-25(22)34-26-15-8-18-31-29(26)32-30(23)34/h1-18H
• InChIKey: PAJRRVUYZVXZLR-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 19-phenyl-3,5,10,19-tetrazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),2,4(9),5,7,11,13,15,18(26),20,22,24,27-tridecaene?

The IUPAC name of 19-phenyl-3,5,10,19-tetrazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),2,4(9),5,7,11,13,15,18(26),20,22,24,27-tridecaene (CID 161259395) is 19-phenyl-3,5,10,19-tetrazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),2,4(9),5,7,11,13,15,18(26),20,22,24,27-tridecaene.

What is the SMILES notation for 19-phenyl-3,5,10,19-tetrazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),2,4(9),5,7,11,13,15,18(26),20,22,24,27-tridecaene?

The canonical SMILES for 19-phenyl-3,5,10,19-tetrazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),2,4(9),5,7,11,13,15,18(26),20,22,24,27-tridecaene is c1ccc(-n2c3ccccc3c3ccc4c(c5ccccc5n5c6cccnc6nc45)c32)cc1.

What is the InChIKey of 19-phenyl-3,5,10,19-tetrazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),2,4(9),5,7,11,13,15,18(26),20,22,24,27-tridecaene?

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

What are the key properties of 19-phenyl-3,5,10,19-tetrazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),2,4(9),5,7,11,13,15,18(26),20,22,24,27-tridecaene?

19-phenyl-3,5,10,19-tetrazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),2,4(9),5,7,11,13,15,18(26),20,22,24,27-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 19-phenyl-3,5,10,19-tetrazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),2,4(9),5,7,11,13,15,18(26),20,22,24,27-tridecaene is sourced from PubChem (CID 161259395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).