15-N,25-N-bis(2,6-dipyridin-2-ylphenyl)-15-N,25-N-diphenyl-12,18,22,28-tetraoxa-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine

C74H46B2N6O4 — CID 166011329

About 15-N,25-N-bis(2,6-dipyridin-2-ylphenyl)-15-N,25-N-diphenyl-12,18,22,28-tetraoxa-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine

15-N,25-N-bis(2,6-dipyridin-2-ylphenyl)-15-N,25-N-diphenyl-12,18,22,28-tetraoxa-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine (PubChem CID 166011329) has the molecular formula C74H46B2N6O4 and a molecular weight of 1104.84 g/mol. Its IUPAC name is 15-N,25-N-bis(2,6-dipyridin-2-ylphenyl)-15-N,25-N-diphenyl-12,18,22,28-tetraoxa-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine.

Molecular Properties

• Compound Name: 15-N,25-N-bis(2,6-dipyridin-2-ylphenyl)-15-N,25-N-diphenyl-12,18,22,28-tetraoxa-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
• PubChem CID: 166011329
• Molecular Formula: C74H46B2N6O4
• Molecular Weight: 1104.84 g/mol
• Exact Mass: 1104.38
• IUPAC Name: 15-N,25-N-bis(2,6-dipyridin-2-ylphenyl)-15-N,25-N-diphenyl-12,18,22,28-tetraoxa-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
• SMILES: c1ccc(N(c2cc3c4c(c2)Oc2cc5c(cc2B4c2ccccc2O3)B2c3ccccc3Oc3cc(N(c4ccccc4)c4c(-c6ccccn6)cccc4-c4ccccn4)cc(c32)O5)c2c(-c3ccccn3)cccc2-c2ccccn2)cc1
• InChI: InChI=1S/C74H46B2N6O4/c1-3-21-47(22-4-1)81(73-51(59-31-11-15-37-77-59)25-19-26-52(73)60-32-12-16-38-78-60)49-41-67-71-69(43-49)85-65-46-66-58(45-57(65)75(71)55-29-7-9-35-63(55)83-67)76-56-30-8-10-36-64(56)84-68-42-50(44-70(86-66)72(68)76)82(48-23-5-2-6-24-48)74-53(61-33-13-17-39-79-61)27-20-28-54(74)62-34-14-18-40-80-62/h1-46H
• InChIKey: NXIKACHFIAKKNJ-UHFFFAOYSA-N
• XLogP: 14.33
• TPSA: 94.96 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1104.84
LogP ≤ 5	14.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15-N,25-N-bis(2,6-dipyridin-2-ylphenyl)-15-N,25-N-diphenyl-12,18,22,28-tetraoxa-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?

The IUPAC name of 15-N,25-N-bis(2,6-dipyridin-2-ylphenyl)-15-N,25-N-diphenyl-12,18,22,28-tetraoxa-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine (CID 166011329) is 15-N,25-N-bis(2,6-dipyridin-2-ylphenyl)-15-N,25-N-diphenyl-12,18,22,28-tetraoxa-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine.

What is the SMILES notation for 15-N,25-N-bis(2,6-dipyridin-2-ylphenyl)-15-N,25-N-diphenyl-12,18,22,28-tetraoxa-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?

The canonical SMILES for 15-N,25-N-bis(2,6-dipyridin-2-ylphenyl)-15-N,25-N-diphenyl-12,18,22,28-tetraoxa-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine is c1ccc(N(c2cc3c4c(c2)Oc2cc5c(cc2B4c2ccccc2O3)B2c3ccccc3Oc3cc(N(c4ccccc4)c4c(-c6ccccn6)cccc4-c4ccccn4)cc(c32)O5)c2c(-c3ccccn3)cccc2-c2ccccn2)cc1.

What is the InChIKey of 15-N,25-N-bis(2,6-dipyridin-2-ylphenyl)-15-N,25-N-diphenyl-12,18,22,28-tetraoxa-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?

The InChIKey is NXIKACHFIAKKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H46B2N6O4/c1-3-21-47(22-4-1)81(73-51(59-31-11-15-37-77-59)25-19-26-52(73)60-32-12-16-38-78-60)49-41-67-71-69(43-49)85-65-46-66-58(45-57(65)75(71)55-29-7-9-35-63(55)83-67)76-56-30-8-10-36-64(56)84-68-42-50(44-70(86-66)72(68)76)82(48-23-5-2-6-24-48)74-53(61-33-13-17-39-79-61)27-20-28-54(74)62-34-14-18-40-80-62/h1-46H.

What are the key properties of 15-N,25-N-bis(2,6-dipyridin-2-ylphenyl)-15-N,25-N-diphenyl-12,18,22,28-tetraoxa-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?

15-N,25-N-bis(2,6-dipyridin-2-ylphenyl)-15-N,25-N-diphenyl-12,18,22,28-tetraoxa-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine has a molecular weight of 1104.84 g/mol, XLogP of 14.33, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 15-N,25-N-bis(2,6-dipyridin-2-ylphenyl)-15-N,25-N-diphenyl-12,18,22,28-tetraoxa-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine is sourced from PubChem (CID 166011329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).