6,11,17-tritert-butyl-25-(3-pyridin-2-ylphenyl)-21-thia-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,15(20),16,18,22(26),23-dodecaene

C47H45BN2S — CID 177264294

About 6,11,17-tritert-butyl-25-(3-pyridin-2-ylphenyl)-21-thia-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,15(20),16,18,22(26),23-dodecaene

6,11,17-tritert-butyl-25-(3-pyridin-2-ylphenyl)-21-thia-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,15(20),16,18,22(26),23-dodecaene (PubChem CID 177264294) has the molecular formula C47H45BN2S and a molecular weight of 680.77 g/mol. Its IUPAC name is 6,11,17-tritert-butyl-25-(3-pyridin-2-ylphenyl)-21-thia-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,15(20),16,18,22(26),23-dodecaene.

Molecular Properties

• Compound Name: 6,11,17-tritert-butyl-25-(3-pyridin-2-ylphenyl)-21-thia-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,15(20),16,18,22(26),23-dodecaene
• PubChem CID: 177264294
• Molecular Formula: C47H45BN2S
• Molecular Weight: 680.77 g/mol
• Exact Mass: 680.34
• IUPAC Name: 6,11,17-tritert-butyl-25-(3-pyridin-2-ylphenyl)-21-thia-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,15(20),16,18,22(26),23-dodecaene
• SMILES: CC(C)(C)c1ccc2c(c1)B1c3c(ccc(-c4cccc(-c5ccccn5)c4)c3-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)cc1c43)S2
• InChI: InChI=1S/C47H45BN2S/c1-45(2,3)30-16-19-39-34(24-30)35-25-32(47(7,8)9)27-37-43(35)50(39)44-33(28-13-12-14-29(23-28)38-15-10-11-22-49-38)18-21-41-42(44)48(37)36-26-31(46(4,5)6)17-20-40(36)51-41/h10-27H,1-9H3
• InChIKey: XCOVUGFDYGNQHR-UHFFFAOYSA-N
• XLogP: 10.70
• TPSA: 17.82 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.77
LogP ≤ 5	10.70
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 6,11,17-tritert-butyl-25-(3-pyridin-2-ylphenyl)-21-thia-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,15(20),16,18,22(26),23-dodecaene?

The IUPAC name of 6,11,17-tritert-butyl-25-(3-pyridin-2-ylphenyl)-21-thia-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,15(20),16,18,22(26),23-dodecaene (CID 177264294) is 6,11,17-tritert-butyl-25-(3-pyridin-2-ylphenyl)-21-thia-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,15(20),16,18,22(26),23-dodecaene.

What is the SMILES notation for 6,11,17-tritert-butyl-25-(3-pyridin-2-ylphenyl)-21-thia-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,15(20),16,18,22(26),23-dodecaene?

The canonical SMILES for 6,11,17-tritert-butyl-25-(3-pyridin-2-ylphenyl)-21-thia-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,15(20),16,18,22(26),23-dodecaene is CC(C)(C)c1ccc2c(c1)B1c3c(ccc(-c4cccc(-c5ccccn5)c4)c3-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)cc1c43)S2.

What is the InChIKey of 6,11,17-tritert-butyl-25-(3-pyridin-2-ylphenyl)-21-thia-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,15(20),16,18,22(26),23-dodecaene?

The InChIKey is XCOVUGFDYGNQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H45BN2S/c1-45(2,3)30-16-19-39-34(24-30)35-25-32(47(7,8)9)27-37-43(35)50(39)44-33(28-13-12-14-29(23-28)38-15-10-11-22-49-38)18-21-41-42(44)48(37)36-26-31(46(4,5)6)17-20-40(36)51-41/h10-27H,1-9H3.

What are the key properties of 6,11,17-tritert-butyl-25-(3-pyridin-2-ylphenyl)-21-thia-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,15(20),16,18,22(26),23-dodecaene?

6,11,17-tritert-butyl-25-(3-pyridin-2-ylphenyl)-21-thia-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,15(20),16,18,22(26),23-dodecaene has a molecular weight of 680.77 g/mol, XLogP of 10.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6,11,17-tritert-butyl-25-(3-pyridin-2-ylphenyl)-21-thia-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,15(20),16,18,22(26),23-dodecaene is sourced from PubChem (CID 177264294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).