11,16,22,30-tetrakis(4-phenylphenyl)-1,11,30-triaza-4,16,22-triboranonacyclo[15.11.1.16,26.02,15.03,12.04,27.05,10.021,29.023,28]triaconta-2(15),3(12),5,7,9,13,17,19,21(29),23(28),24,26-dodecaene

C72H46B3N3 — CID 174026008

About 11,16,22,30-tetrakis(4-phenylphenyl)-1,11,30-triaza-4,16,22-triboranonacyclo[15.11.1.16,26.02,15.03,12.04,27.05,10.021,29.023,28]triaconta-2(15),3(12),5,7,9,13,17,19,21(29),23(28),24,26-dodecaene

11,16,22,30-tetrakis(4-phenylphenyl)-1,11,30-triaza-4,16,22-triboranonacyclo[15.11.1.16,26.02,15.03,12.04,27.05,10.021,29.023,28]triaconta-2(15),3(12),5,7,9,13,17,19,21(29),23(28),24,26-dodecaene (PubChem CID 174026008) has the molecular formula C72H46B3N3 and a molecular weight of 985.62 g/mol. Its IUPAC name is 11,16,22,30-tetrakis(4-phenylphenyl)-1,11,30-triaza-4,16,22-triboranonacyclo[15.11.1.16,26.02,15.03,12.04,27.05,10.021,29.023,28]triaconta-2(15),3(12),5,7,9,13,17,19,21(29),23(28),24,26-dodecaene.

Molecular Properties

• Compound Name: 11,16,22,30-tetrakis(4-phenylphenyl)-1,11,30-triaza-4,16,22-triboranonacyclo[15.11.1.16,26.02,15.03,12.04,27.05,10.021,29.023,28]triaconta-2(15),3(12),5,7,9,13,17,19,21(29),23(28),24,26-dodecaene
• PubChem CID: 174026008
• Molecular Formula: C72H46B3N3
• Molecular Weight: 985.62 g/mol
• Exact Mass: 985.40
• IUPAC Name: 11,16,22,30-tetrakis(4-phenylphenyl)-1,11,30-triaza-4,16,22-triboranonacyclo[15.11.1.16,26.02,15.03,12.04,27.05,10.021,29.023,28]triaconta-2(15),3(12),5,7,9,13,17,19,21(29),23(28),24,26-dodecaene
• SMILES: c1ccc(-c2ccc(B3c4cccc5c4N4c6c3ccc3c6B6c7c(cccc7N(c7ccc(-c8ccccc8)cc7)c7ccc(c4c76)B5c4ccc(-c5ccccc5)cc4)N3c3ccc(-c4ccccc4)cc3)cc2)cc1
• InChI: InChI=1S/C72H46B3N3/c1-5-15-47(16-6-1)51-27-35-55(36-28-51)73-59-23-13-24-60-70(59)78-71-61(73)43-45-65-68(71)75-67-63(76(65)57-39-31-53(32-40-57)49-19-9-3-10-20-49)25-14-26-64(67)77(58-41-33-54(34-42-58)50-21-11-4-12-22-50)66-46-44-62(72(78)69(66)75)74(60)56-37-29-52(30-38-56)48-17-7-2-8-18-48/h1-46H
• InChIKey: ZWMIEZPHGWNEFF-UHFFFAOYSA-N
• XLogP: 11.88
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	985.62
LogP ≤ 5	11.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11,16,22,30-tetrakis(4-phenylphenyl)-1,11,30-triaza-4,16,22-triboranonacyclo[15.11.1.16,26.02,15.03,12.04,27.05,10.021,29.023,28]triaconta-2(15),3(12),5,7,9,13,17,19,21(29),23(28),24,26-dodecaene?

The IUPAC name of 11,16,22,30-tetrakis(4-phenylphenyl)-1,11,30-triaza-4,16,22-triboranonacyclo[15.11.1.16,26.02,15.03,12.04,27.05,10.021,29.023,28]triaconta-2(15),3(12),5,7,9,13,17,19,21(29),23(28),24,26-dodecaene (CID 174026008) is 11,16,22,30-tetrakis(4-phenylphenyl)-1,11,30-triaza-4,16,22-triboranonacyclo[15.11.1.16,26.02,15.03,12.04,27.05,10.021,29.023,28]triaconta-2(15),3(12),5,7,9,13,17,19,21(29),23(28),24,26-dodecaene.

What is the SMILES notation for 11,16,22,30-tetrakis(4-phenylphenyl)-1,11,30-triaza-4,16,22-triboranonacyclo[15.11.1.16,26.02,15.03,12.04,27.05,10.021,29.023,28]triaconta-2(15),3(12),5,7,9,13,17,19,21(29),23(28),24,26-dodecaene?

The canonical SMILES for 11,16,22,30-tetrakis(4-phenylphenyl)-1,11,30-triaza-4,16,22-triboranonacyclo[15.11.1.16,26.02,15.03,12.04,27.05,10.021,29.023,28]triaconta-2(15),3(12),5,7,9,13,17,19,21(29),23(28),24,26-dodecaene is c1ccc(-c2ccc(B3c4cccc5c4N4c6c3ccc3c6B6c7c(cccc7N(c7ccc(-c8ccccc8)cc7)c7ccc(c4c76)B5c4ccc(-c5ccccc5)cc4)N3c3ccc(-c4ccccc4)cc3)cc2)cc1.

What is the InChIKey of 11,16,22,30-tetrakis(4-phenylphenyl)-1,11,30-triaza-4,16,22-triboranonacyclo[15.11.1.16,26.02,15.03,12.04,27.05,10.021,29.023,28]triaconta-2(15),3(12),5,7,9,13,17,19,21(29),23(28),24,26-dodecaene?

The InChIKey is ZWMIEZPHGWNEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H46B3N3/c1-5-15-47(16-6-1)51-27-35-55(36-28-51)73-59-23-13-24-60-70(59)78-71-61(73)43-45-65-68(71)75-67-63(76(65)57-39-31-53(32-40-57)49-19-9-3-10-20-49)25-14-26-64(67)77(58-41-33-54(34-42-58)50-21-11-4-12-22-50)66-46-44-62(72(78)69(66)75)74(60)56-37-29-52(30-38-56)48-17-7-2-8-18-48/h1-46H.

What are the key properties of 11,16,22,30-tetrakis(4-phenylphenyl)-1,11,30-triaza-4,16,22-triboranonacyclo[15.11.1.16,26.02,15.03,12.04,27.05,10.021,29.023,28]triaconta-2(15),3(12),5,7,9,13,17,19,21(29),23(28),24,26-dodecaene?

11,16,22,30-tetrakis(4-phenylphenyl)-1,11,30-triaza-4,16,22-triboranonacyclo[15.11.1.16,26.02,15.03,12.04,27.05,10.021,29.023,28]triaconta-2(15),3(12),5,7,9,13,17,19,21(29),23(28),24,26-dodecaene has a molecular weight of 985.62 g/mol, XLogP of 11.88, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11,16,22,30-tetrakis(4-phenylphenyl)-1,11,30-triaza-4,16,22-triboranonacyclo[15.11.1.16,26.02,15.03,12.04,27.05,10.021,29.023,28]triaconta-2(15),3(12),5,7,9,13,17,19,21(29),23(28),24,26-dodecaene is sourced from PubChem (CID 174026008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).