26-phenyl-16-pyridin-3-yl-2,19-dithia-16,26-diaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaene

C35H22BN3S2 — CID 165381800

About 26-phenyl-16-pyridin-3-yl-2,19-dithia-16,26-diaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaene

26-phenyl-16-pyridin-3-yl-2,19-dithia-16,26-diaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaene (PubChem CID 165381800) has the molecular formula C35H22BN3S2 and a molecular weight of 559.53 g/mol. Its IUPAC name is 26-phenyl-16-pyridin-3-yl-2,19-dithia-16,26-diaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaene.

Molecular Properties

• Compound Name: 26-phenyl-16-pyridin-3-yl-2,19-dithia-16,26-diaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaene
• PubChem CID: 165381800
• Molecular Formula: C35H22BN3S2
• Molecular Weight: 559.53 g/mol
• Exact Mass: 559.13
• IUPAC Name: 26-phenyl-16-pyridin-3-yl-2,19-dithia-16,26-diaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaene
• SMILES: c1ccc(N2c3ccccc3Sc3c2cc2c4c3N(c3cccnc3)c3ccccc3B4c3ccccc3S2)cc1
• InChI: InChI=1S/C35H22BN3S2/c1-2-11-23(12-3-1)38-28-17-7-9-19-31(28)41-35-29(38)21-32-33-34(35)39(24-13-10-20-37-22-24)27-16-6-4-14-25(27)36(33)26-15-5-8-18-30(26)40-32/h1-22H
• InChIKey: FOZWWQOITWVSJS-UHFFFAOYSA-N
• XLogP: 7.78
• TPSA: 19.37 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.53
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 26-phenyl-16-pyridin-3-yl-2,19-dithia-16,26-diaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaene (CID 165381800) is 26-phenyl-16-pyridin-3-yl-2,19-dithia-16,26-diaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaene.

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

The canonical SMILES for 26-phenyl-16-pyridin-3-yl-2,19-dithia-16,26-diaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaene is c1ccc(N2c3ccccc3Sc3c2cc2c4c3N(c3cccnc3)c3ccccc3B4c3ccccc3S2)cc1.

What is the InChIKey of 26-phenyl-16-pyridin-3-yl-2,19-dithia-16,26-diaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaene?

The InChIKey is FOZWWQOITWVSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H22BN3S2/c1-2-11-23(12-3-1)38-28-17-7-9-19-31(28)41-35-29(38)21-32-33-34(35)39(24-13-10-20-37-22-24)27-16-6-4-14-25(27)36(33)26-15-5-8-18-30(26)40-32/h1-22H.

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

26-phenyl-16-pyridin-3-yl-2,19-dithia-16,26-diaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaene has a molecular weight of 559.53 g/mol, XLogP of 7.78, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 26-phenyl-16-pyridin-3-yl-2,19-dithia-16,26-diaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaene is sourced from PubChem (CID 165381800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).