5-(1,7,13,19-tetraza-2,8,14,20-tetraborapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-3,5,9,11,15,17,21,23-octaen-4-yl)-8-thia-1,4,6-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11,13,15-heptaene

C28H21B4N7S — CID 159204735

About 5-(1,7,13,19-tetraza-2,8,14,20-tetraborapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-3,5,9,11,15,17,21,23-octaen-4-yl)-8-thia-1,4,6-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11,13,15-heptaene

5-(1,7,13,19-tetraza-2,8,14,20-tetraborapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-3,5,9,11,15,17,21,23-octaen-4-yl)-8-thia-1,4,6-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11,13,15-heptaene (PubChem CID 159204735) has the molecular formula C28H21B4N7S and a molecular weight of 530.84 g/mol. Its IUPAC name is 5-(1,7,13,19-tetraza-2,8,14,20-tetraborapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-3,5,9,11,15,17,21,23-octaen-4-yl)-8-thia-1,4,6-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11,13,15-heptaene.

Molecular Properties

• Compound Name: 5-(1,7,13,19-tetraza-2,8,14,20-tetraborapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-3,5,9,11,15,17,21,23-octaen-4-yl)-8-thia-1,4,6-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11,13,15-heptaene
• PubChem CID: 159204735
• Molecular Formula: C28H21B4N7S
• Molecular Weight: 530.84 g/mol
• Exact Mass: 531.20
• IUPAC Name: 5-(1,7,13,19-tetraza-2,8,14,20-tetraborapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-3,5,9,11,15,17,21,23-octaen-4-yl)-8-thia-1,4,6-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11,13,15-heptaene
• SMILES: C1=CB2N(C=C1)B1C=CC=CN1B1C=C(c3ncc4c(n3)sc3cc5ccccc5n34)C=CN1B1C=CC=CN21
• InChI: InChI=1S/C28H21B4N7S/c1-2-10-24-22(9-1)19-26-39(24)25-21-33-27(34-28(25)40-26)23-11-18-38-31-14-4-7-16-36(31)29-12-3-6-15-35(29)30-13-5-8-17-37(30)32(38)20-23/h1-21H
• InChIKey: MAXCNLNLFDVSSX-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 43.15 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 1
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.84
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(1,7,13,19-tetraza-2,8,14,20-tetraborapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-3,5,9,11,15,17,21,23-octaen-4-yl)-8-thia-1,4,6-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11,13,15-heptaene?

The IUPAC name of 5-(1,7,13,19-tetraza-2,8,14,20-tetraborapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-3,5,9,11,15,17,21,23-octaen-4-yl)-8-thia-1,4,6-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11,13,15-heptaene (CID 159204735) is 5-(1,7,13,19-tetraza-2,8,14,20-tetraborapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-3,5,9,11,15,17,21,23-octaen-4-yl)-8-thia-1,4,6-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11,13,15-heptaene.

What is the SMILES notation for 5-(1,7,13,19-tetraza-2,8,14,20-tetraborapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-3,5,9,11,15,17,21,23-octaen-4-yl)-8-thia-1,4,6-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11,13,15-heptaene?

The canonical SMILES for 5-(1,7,13,19-tetraza-2,8,14,20-tetraborapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-3,5,9,11,15,17,21,23-octaen-4-yl)-8-thia-1,4,6-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11,13,15-heptaene is C1=CB2N(C=C1)B1C=CC=CN1B1C=C(c3ncc4c(n3)sc3cc5ccccc5n34)C=CN1B1C=CC=CN21.

What is the InChIKey of 5-(1,7,13,19-tetraza-2,8,14,20-tetraborapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-3,5,9,11,15,17,21,23-octaen-4-yl)-8-thia-1,4,6-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11,13,15-heptaene?

The InChIKey is MAXCNLNLFDVSSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21B4N7S/c1-2-10-24-22(9-1)19-26-39(24)25-21-33-27(34-28(25)40-26)23-11-18-38-31-14-4-7-16-36(31)29-12-3-6-15-35(29)30-13-5-8-17-37(30)32(38)20-23/h1-21H.

What are the key properties of 5-(1,7,13,19-tetraza-2,8,14,20-tetraborapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-3,5,9,11,15,17,21,23-octaen-4-yl)-8-thia-1,4,6-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11,13,15-heptaene?

5-(1,7,13,19-tetraza-2,8,14,20-tetraborapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-3,5,9,11,15,17,21,23-octaen-4-yl)-8-thia-1,4,6-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11,13,15-heptaene has a molecular weight of 530.84 g/mol, XLogP of 4.59, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,7,13,19-tetraza-2,8,14,20-tetraborapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-3,5,9,11,15,17,21,23-octaen-4-yl)-8-thia-1,4,6-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11,13,15-heptaene is sourced from PubChem (CID 159204735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).