2,2,16-triphenyl-26-pyridin-4-yl-19-thia-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

C48H32BN3S — CID 165381591

About 2,2,16-triphenyl-26-pyridin-4-yl-19-thia-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-triphenyl-26-pyridin-4-yl-19-thia-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 165381591) has the molecular formula C48H32BN3S and a molecular weight of 693.68 g/mol. Its IUPAC name is 2,2,16-triphenyl-26-pyridin-4-yl-19-thia-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-triphenyl-26-pyridin-4-yl-19-thia-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: 165381591
• Molecular Formula: C48H32BN3S
• Molecular Weight: 693.68 g/mol
• Exact Mass: 693.24
• IUPAC Name: 2,2,16-triphenyl-26-pyridin-4-yl-19-thia-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(N2c3ccccc3B3c4ccccc4C(c4ccccc4)(c4ccccc4)c4cc5c(c2c43)Sc2ccccc2N5c2ccncc2)cc1
• InChI: InChI=1S/C48H32BN3S/c1-4-16-33(17-5-1)48(34-18-6-2-7-19-34)37-22-10-11-23-39(37)49-40-24-12-13-25-41(40)52(35-20-8-3-9-21-35)46-45(49)38(48)32-43-47(46)53-44-27-15-14-26-42(44)51(43)36-28-30-50-31-29-36/h1-32H
• InChIKey: SWUILZAFAUWLLK-UHFFFAOYSA-N
• XLogP: 10.01
• TPSA: 19.37 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.68
LogP ≤ 5	10.01
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 2,2,16-triphenyl-26-pyridin-4-yl-19-thia-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-triphenyl-26-pyridin-4-yl-19-thia-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 165381591) is 2,2,16-triphenyl-26-pyridin-4-yl-19-thia-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-triphenyl-26-pyridin-4-yl-19-thia-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-triphenyl-26-pyridin-4-yl-19-thia-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(N2c3ccccc3B3c4ccccc4C(c4ccccc4)(c4ccccc4)c4cc5c(c2c43)Sc2ccccc2N5c2ccncc2)cc1.

What is the InChIKey of 2,2,16-triphenyl-26-pyridin-4-yl-19-thia-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 SWUILZAFAUWLLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H32BN3S/c1-4-16-33(17-5-1)48(34-18-6-2-7-19-34)37-22-10-11-23-39(37)49-40-24-12-13-25-41(40)52(35-20-8-3-9-21-35)46-45(49)38(48)32-43-47(46)53-44-27-15-14-26-42(44)51(43)36-28-30-50-31-29-36/h1-32H.

What are the key properties of 2,2,16-triphenyl-26-pyridin-4-yl-19-thia-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-triphenyl-26-pyridin-4-yl-19-thia-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 693.68 g/mol, XLogP of 10.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,16-triphenyl-26-pyridin-4-yl-19-thia-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 165381591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).