19-phenyl-3,7,10,13,19-pentazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),2,4(9),5,7,11(16),12,14,18(26),20,22,24,27-tridecaene

C29H17N5 — CID 158405260

About 19-phenyl-3,7,10,13,19-pentazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),2,4(9),5,7,11(16),12,14,18(26),20,22,24,27-tridecaene

19-phenyl-3,7,10,13,19-pentazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),2,4(9),5,7,11(16),12,14,18(26),20,22,24,27-tridecaene (PubChem CID 158405260) has the molecular formula C29H17N5 and a molecular weight of 435.49 g/mol. Its IUPAC name is 19-phenyl-3,7,10,13,19-pentazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),2,4(9),5,7,11(16),12,14,18(26),20,22,24,27-tridecaene.

Molecular Properties

• Compound Name: 19-phenyl-3,7,10,13,19-pentazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),2,4(9),5,7,11(16),12,14,18(26),20,22,24,27-tridecaene
• PubChem CID: 158405260
• Molecular Formula: C29H17N5
• Molecular Weight: 435.49 g/mol
• Exact Mass: 435.15
• IUPAC Name: 19-phenyl-3,7,10,13,19-pentazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),2,4(9),5,7,11(16),12,14,18(26),20,22,24,27-tridecaene
• SMILES: c1ccc(-n2c3ccccc3c3ccc4c(c5ccncc5n5c6cnccc6nc45)c32)cc1
• InChI: InChI=1S/C29H17N5/c1-2-6-18(7-3-1)33-24-9-5-4-8-19(24)20-10-11-22-27(28(20)33)21-12-14-30-16-25(21)34-26-17-31-15-13-23(26)32-29(22)34/h1-17H
• InChIKey: CMAOHUVTUOBYBF-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 48.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.49
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-3,7,10,13,19-pentazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),2,4(9),5,7,11(16),12,14,18(26),20,22,24,27-tridecaene?

The IUPAC name of 19-phenyl-3,7,10,13,19-pentazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),2,4(9),5,7,11(16),12,14,18(26),20,22,24,27-tridecaene (CID 158405260) is 19-phenyl-3,7,10,13,19-pentazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),2,4(9),5,7,11(16),12,14,18(26),20,22,24,27-tridecaene.

What is the SMILES notation for 19-phenyl-3,7,10,13,19-pentazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),2,4(9),5,7,11(16),12,14,18(26),20,22,24,27-tridecaene?

The canonical SMILES for 19-phenyl-3,7,10,13,19-pentazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),2,4(9),5,7,11(16),12,14,18(26),20,22,24,27-tridecaene is c1ccc(-n2c3ccccc3c3ccc4c(c5ccncc5n5c6cnccc6nc45)c32)cc1.

What is the InChIKey of 19-phenyl-3,7,10,13,19-pentazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),2,4(9),5,7,11(16),12,14,18(26),20,22,24,27-tridecaene?

The InChIKey is CMAOHUVTUOBYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17N5/c1-2-6-18(7-3-1)33-24-9-5-4-8-19(24)20-10-11-22-27(28(20)33)21-12-14-30-16-25(21)34-26-17-31-15-13-23(26)32-29(22)34/h1-17H.

What are the key properties of 19-phenyl-3,7,10,13,19-pentazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),2,4(9),5,7,11(16),12,14,18(26),20,22,24,27-tridecaene?

19-phenyl-3,7,10,13,19-pentazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),2,4(9),5,7,11(16),12,14,18(26),20,22,24,27-tridecaene has a molecular weight of 435.49 g/mol, XLogP of 6.68, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 19-phenyl-3,7,10,13,19-pentazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),2,4(9),5,7,11(16),12,14,18(26),20,22,24,27-tridecaene is sourced from PubChem (CID 158405260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).