21-phenyl-3,7,10,12,21-pentazaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.022,27]octacosa-1(17),2,4(9),5,7,11(16),12,14,18,20(28),22,24,26-tridecaene

C29H17N5 — CID 160922357

About 21-phenyl-3,7,10,12,21-pentazaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.022,27]octacosa-1(17),2,4(9),5,7,11(16),12,14,18,20(28),22,24,26-tridecaene

21-phenyl-3,7,10,12,21-pentazaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.022,27]octacosa-1(17),2,4(9),5,7,11(16),12,14,18,20(28),22,24,26-tridecaene (PubChem CID 160922357) has the molecular formula C29H17N5 and a molecular weight of 435.49 g/mol. Its IUPAC name is 21-phenyl-3,7,10,12,21-pentazaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.022,27]octacosa-1(17),2,4(9),5,7,11(16),12,14,18,20(28),22,24,26-tridecaene.

Molecular Properties

• Compound Name: 21-phenyl-3,7,10,12,21-pentazaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.022,27]octacosa-1(17),2,4(9),5,7,11(16),12,14,18,20(28),22,24,26-tridecaene
• PubChem CID: 160922357
• Molecular Formula: C29H17N5
• Molecular Weight: 435.49 g/mol
• Exact Mass: 435.15
• IUPAC Name: 21-phenyl-3,7,10,12,21-pentazaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.022,27]octacosa-1(17),2,4(9),5,7,11(16),12,14,18,20(28),22,24,26-tridecaene
• SMILES: c1ccc(-n2c3ccccc3c3c4c(ccc32)c2cccnc2n2c3cnccc3nc42)cc1
• InChI: InChI=1S/C29H17N5/c1-2-7-18(8-3-1)33-23-11-5-4-9-21(23)26-24(33)13-12-19-20-10-6-15-31-28(20)34-25-17-30-16-14-22(25)32-29(34)27(19)26/h1-17H
• InChIKey: LZIJXNHGJFWTHF-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 21-phenyl-3,7,10,12,21-pentazaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.022,27]octacosa-1(17),2,4(9),5,7,11(16),12,14,18,20(28),22,24,26-tridecaene?

The IUPAC name of 21-phenyl-3,7,10,12,21-pentazaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.022,27]octacosa-1(17),2,4(9),5,7,11(16),12,14,18,20(28),22,24,26-tridecaene (CID 160922357) is 21-phenyl-3,7,10,12,21-pentazaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.022,27]octacosa-1(17),2,4(9),5,7,11(16),12,14,18,20(28),22,24,26-tridecaene.

What is the SMILES notation for 21-phenyl-3,7,10,12,21-pentazaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.022,27]octacosa-1(17),2,4(9),5,7,11(16),12,14,18,20(28),22,24,26-tridecaene?

The canonical SMILES for 21-phenyl-3,7,10,12,21-pentazaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.022,27]octacosa-1(17),2,4(9),5,7,11(16),12,14,18,20(28),22,24,26-tridecaene is c1ccc(-n2c3ccccc3c3c4c(ccc32)c2cccnc2n2c3cnccc3nc42)cc1.

What is the InChIKey of 21-phenyl-3,7,10,12,21-pentazaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.022,27]octacosa-1(17),2,4(9),5,7,11(16),12,14,18,20(28),22,24,26-tridecaene?

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

What are the key properties of 21-phenyl-3,7,10,12,21-pentazaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.022,27]octacosa-1(17),2,4(9),5,7,11(16),12,14,18,20(28),22,24,26-tridecaene?

21-phenyl-3,7,10,12,21-pentazaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.022,27]octacosa-1(17),2,4(9),5,7,11(16),12,14,18,20(28),22,24,26-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 21-phenyl-3,7,10,12,21-pentazaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.022,27]octacosa-1(17),2,4(9),5,7,11(16),12,14,18,20(28),22,24,26-tridecaene is sourced from PubChem (CID 160922357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).