2,2,16,26-tetraphenyl-19-oxa-16,26-diaza-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

C49H33BN2O — CID 165381440

About 2,2,16,26-tetraphenyl-19-oxa-16,26-diaza-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

2,2,16,26-tetraphenyl-19-oxa-16,26-diaza-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 165381440) has the molecular formula C49H33BN2O and a molecular weight of 676.63 g/mol. Its IUPAC name is 2,2,16,26-tetraphenyl-19-oxa-16,26-diaza-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: 2,2,16,26-tetraphenyl-19-oxa-16,26-diaza-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: 165381440
• Molecular Formula: C49H33BN2O
• Molecular Weight: 676.63 g/mol
• Exact Mass: 676.27
• IUPAC Name: 2,2,16,26-tetraphenyl-19-oxa-16,26-diaza-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)c3ccccc3B4c3ccccc3C2(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C49H33BN2O/c1-5-19-34(20-6-1)49(35-21-7-2-8-22-35)38-27-13-14-28-40(38)50-41-29-15-16-30-42(41)52(37-25-11-4-12-26-37)47-46(50)39(49)33-44-48(47)53-45-32-18-17-31-43(45)51(44)36-23-9-3-10-24-36/h1-33H
• InChIKey: FCNNABUAMTYQKK-UHFFFAOYSA-N
• XLogP: 10.26
• TPSA: 15.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.63
LogP ≤ 5	10.26
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 2,2,16,26-tetraphenyl-19-oxa-16,26-diaza-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 2,2,16,26-tetraphenyl-19-oxa-16,26-diaza-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 165381440) is 2,2,16,26-tetraphenyl-19-oxa-16,26-diaza-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 2,2,16,26-tetraphenyl-19-oxa-16,26-diaza-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 2,2,16,26-tetraphenyl-19-oxa-16,26-diaza-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)c3ccccc3B4c3ccccc3C2(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 2,2,16,26-tetraphenyl-19-oxa-16,26-diaza-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 FCNNABUAMTYQKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H33BN2O/c1-5-19-34(20-6-1)49(35-21-7-2-8-22-35)38-27-13-14-28-40(38)50-41-29-15-16-30-42(41)52(37-25-11-4-12-26-37)47-46(50)39(49)33-44-48(47)53-45-32-18-17-31-43(45)51(44)36-23-9-3-10-24-36/h1-33H.

What are the key properties of 2,2,16,26-tetraphenyl-19-oxa-16,26-diaza-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?

2,2,16,26-tetraphenyl-19-oxa-16,26-diaza-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 676.63 g/mol, XLogP of 10.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,16,26-tetraphenyl-19-oxa-16,26-diaza-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 165381440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).