2,16,26-triphenyl-19-oxa-2,16,26-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene

C42H28BN3O — CID 165381504

About 2,16,26-triphenyl-19-oxa-2,16,26-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene

2,16,26-triphenyl-19-oxa-2,16,26-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene (PubChem CID 165381504) has the molecular formula C42H28BN3O and a molecular weight of 601.52 g/mol. Its IUPAC name is 2,16,26-triphenyl-19-oxa-2,16,26-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene.

Molecular Properties

• Compound Name: 2,16,26-triphenyl-19-oxa-2,16,26-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene
• PubChem CID: 165381504
• Molecular Formula: C42H28BN3O
• Molecular Weight: 601.52 g/mol
• Exact Mass: 601.23
• IUPAC Name: 2,16,26-triphenyl-19-oxa-2,16,26-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene
• SMILES: c1ccc(N2c3ccccc3Oc3c2cc2c4c3N(c3ccccc3)c3ccccc3B4c3ccccc3N2c2ccccc2)cc1
• InChI: InChI=1S/C42H28BN3O/c1-4-16-29(17-5-1)44-34-24-12-10-22-32(34)43-33-23-11-13-25-35(33)46(31-20-8-3-9-21-31)41-40(43)37(44)28-38-42(41)47-39-27-15-14-26-36(39)45(38)30-18-6-2-7-19-30/h1-28H
• InChIKey: JYJNZTUNVPFTCX-UHFFFAOYSA-N
• XLogP: 9.34
• TPSA: 18.95 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.52
LogP ≤ 5	9.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,16,26-triphenyl-19-oxa-2,16,26-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene?

The IUPAC name of 2,16,26-triphenyl-19-oxa-2,16,26-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene (CID 165381504) is 2,16,26-triphenyl-19-oxa-2,16,26-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene.

What is the SMILES notation for 2,16,26-triphenyl-19-oxa-2,16,26-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene?

The canonical SMILES for 2,16,26-triphenyl-19-oxa-2,16,26-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene is c1ccc(N2c3ccccc3Oc3c2cc2c4c3N(c3ccccc3)c3ccccc3B4c3ccccc3N2c2ccccc2)cc1.

What is the InChIKey of 2,16,26-triphenyl-19-oxa-2,16,26-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene?

The InChIKey is JYJNZTUNVPFTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28BN3O/c1-4-16-29(17-5-1)44-34-24-12-10-22-32(34)43-33-23-11-13-25-35(33)46(31-20-8-3-9-21-31)41-40(43)37(44)28-38-42(41)47-39-27-15-14-26-36(39)45(38)30-18-6-2-7-19-30/h1-28H.

What are the key properties of 2,16,26-triphenyl-19-oxa-2,16,26-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene?

2,16,26-triphenyl-19-oxa-2,16,26-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene has a molecular weight of 601.52 g/mol, XLogP of 9.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,16,26-triphenyl-19-oxa-2,16,26-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene is sourced from PubChem (CID 165381504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).