2,16-diphenyl-26-pyridin-4-yl-19-thia-26-aza-2,9-diboraheptacyclo[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

C42H28B2N2S — CID 167661508

About 2,16-diphenyl-26-pyridin-4-yl-19-thia-26-aza-2,9-diboraheptacyclo[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-diphenyl-26-pyridin-4-yl-19-thia-26-aza-2,9-diboraheptacyclo[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 167661508) has the molecular formula C42H28B2N2S and a molecular weight of 614.39 g/mol. Its IUPAC name is 2,16-diphenyl-26-pyridin-4-yl-19-thia-26-aza-2,9-diboraheptacyclo[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-diphenyl-26-pyridin-4-yl-19-thia-26-aza-2,9-diboraheptacyclo[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: 167661508
• Molecular Formula: C42H28B2N2S
• Molecular Weight: 614.39 g/mol
• Exact Mass: 614.22
• IUPAC Name: 2,16-diphenyl-26-pyridin-4-yl-19-thia-26-aza-2,9-diboraheptacyclo[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(B2c3ccccc3B3c4ccccc4C(c4ccccc4)c4c5c(cc2c43)N(c2ccncc2)c2ccccc2S5)cc1
• InChI: InChI=1S/C42H28B2N2S/c1-3-13-28(14-4-1)39-31-17-7-8-18-32(31)44-34-20-10-9-19-33(34)43(29-15-5-2-6-16-29)35-27-37-42(40(39)41(35)44)47-38-22-12-11-21-36(38)46(37)30-23-25-45-26-24-30/h1-27,39H
• InChIKey: ATRITIAYELUQEH-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 16.13 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.39
LogP ≤ 5	5.86
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 2,16-diphenyl-26-pyridin-4-yl-19-thia-26-aza-2,9-diboraheptacyclo[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-diphenyl-26-pyridin-4-yl-19-thia-26-aza-2,9-diboraheptacyclo[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 167661508) is 2,16-diphenyl-26-pyridin-4-yl-19-thia-26-aza-2,9-diboraheptacyclo[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-diphenyl-26-pyridin-4-yl-19-thia-26-aza-2,9-diboraheptacyclo[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-diphenyl-26-pyridin-4-yl-19-thia-26-aza-2,9-diboraheptacyclo[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(B2c3ccccc3B3c4ccccc4C(c4ccccc4)c4c5c(cc2c43)N(c2ccncc2)c2ccccc2S5)cc1.

What is the InChIKey of 2,16-diphenyl-26-pyridin-4-yl-19-thia-26-aza-2,9-diboraheptacyclo[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 ATRITIAYELUQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28B2N2S/c1-3-13-28(14-4-1)39-31-17-7-8-18-32(31)44-34-20-10-9-19-33(34)43(29-15-5-2-6-16-29)35-27-37-42(40(39)41(35)44)47-38-22-12-11-21-36(38)46(37)30-23-25-45-26-24-30/h1-27,39H.

What are the key properties of 2,16-diphenyl-26-pyridin-4-yl-19-thia-26-aza-2,9-diboraheptacyclo[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-diphenyl-26-pyridin-4-yl-19-thia-26-aza-2,9-diboraheptacyclo[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 614.39 g/mol, XLogP of 5.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,16-diphenyl-26-pyridin-4-yl-19-thia-26-aza-2,9-diboraheptacyclo[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 167661508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).