9-N,9-N,15-N,15-N,25-N,25-N-hexakis-phenyl-12,18,22,28-tetraoxa-20-aza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6(11),7,9,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-9,15,25-triamine

C65H42B2N4O4 — CID 156680651

About 9-N,9-N,15-N,15-N,25-N,25-N-hexakis-phenyl-12,18,22,28-tetraoxa-20-aza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6(11),7,9,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-9,15,25-triamine

9-N,9-N,15-N,15-N,25-N,25-N-hexakis-phenyl-12,18,22,28-tetraoxa-20-aza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6(11),7,9,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-9,15,25-triamine (PubChem CID 156680651) has the molecular formula C65H42B2N4O4 and a molecular weight of 964.70 g/mol. Its IUPAC name is 9-N,9-N,15-N,15-N,25-N,25-N-hexakis-phenyl-12,18,22,28-tetraoxa-20-aza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6(11),7,9,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-9,15,25-triamine.

Molecular Properties

• Compound Name: 9-N,9-N,15-N,15-N,25-N,25-N-hexakis-phenyl-12,18,22,28-tetraoxa-20-aza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6(11),7,9,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-9,15,25-triamine
• PubChem CID: 156680651
• Molecular Formula: C65H42B2N4O4
• Molecular Weight: 964.70 g/mol
• Exact Mass: 964.34
• IUPAC Name: 9-N,9-N,15-N,15-N,25-N,25-N-hexakis-phenyl-12,18,22,28-tetraoxa-20-aza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6(11),7,9,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-9,15,25-triamine
• SMILES: c1ccc(N(c2ccccc2)c2ccc3c(c2)Oc2cc(N(c4ccccc4)c4ccccc4)cc4c2B3c2cc3c(nc2O4)Oc2cc(N(c4ccccc4)c4ccccc4)cc4c2B3c2ccccc2O4)cc1
• InChI: InChI=1S/C65H42B2N4O4/c1-7-21-43(22-8-1)69(44-23-9-2-10-24-44)49-35-36-53-57(37-49)73-59-39-51(71(47-29-15-5-16-30-47)48-31-17-6-18-32-48)41-61-63(59)67(53)55-42-54-64(68-65(55)75-61)74-60-40-50(38-58-62(60)66(54)52-33-19-20-34-56(52)72-58)70(45-25-11-3-12-26-45)46-27-13-4-14-28-46/h1-42H
• InChIKey: KKIXCFSQTMAGBA-UHFFFAOYSA-N
• XLogP: 12.95
• TPSA: 59.53 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	964.70
LogP ≤ 5	12.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-N,9-N,15-N,15-N,25-N,25-N-hexakis-phenyl-12,18,22,28-tetraoxa-20-aza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6(11),7,9,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-9,15,25-triamine?

The IUPAC name of 9-N,9-N,15-N,15-N,25-N,25-N-hexakis-phenyl-12,18,22,28-tetraoxa-20-aza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6(11),7,9,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-9,15,25-triamine (CID 156680651) is 9-N,9-N,15-N,15-N,25-N,25-N-hexakis-phenyl-12,18,22,28-tetraoxa-20-aza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6(11),7,9,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-9,15,25-triamine.

What is the SMILES notation for 9-N,9-N,15-N,15-N,25-N,25-N-hexakis-phenyl-12,18,22,28-tetraoxa-20-aza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6(11),7,9,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-9,15,25-triamine?

The canonical SMILES for 9-N,9-N,15-N,15-N,25-N,25-N-hexakis-phenyl-12,18,22,28-tetraoxa-20-aza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6(11),7,9,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-9,15,25-triamine is c1ccc(N(c2ccccc2)c2ccc3c(c2)Oc2cc(N(c4ccccc4)c4ccccc4)cc4c2B3c2cc3c(nc2O4)Oc2cc(N(c4ccccc4)c4ccccc4)cc4c2B3c2ccccc2O4)cc1.

What is the InChIKey of 9-N,9-N,15-N,15-N,25-N,25-N-hexakis-phenyl-12,18,22,28-tetraoxa-20-aza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6(11),7,9,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-9,15,25-triamine?

The InChIKey is KKIXCFSQTMAGBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H42B2N4O4/c1-7-21-43(22-8-1)69(44-23-9-2-10-24-44)49-35-36-53-57(37-49)73-59-39-51(71(47-29-15-5-16-30-47)48-31-17-6-18-32-48)41-61-63(59)67(53)55-42-54-64(68-65(55)75-61)74-60-40-50(38-58-62(60)66(54)52-33-19-20-34-56(52)72-58)70(45-25-11-3-12-26-45)46-27-13-4-14-28-46/h1-42H.

What are the key properties of 9-N,9-N,15-N,15-N,25-N,25-N-hexakis-phenyl-12,18,22,28-tetraoxa-20-aza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6(11),7,9,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-9,15,25-triamine?

9-N,9-N,15-N,15-N,25-N,25-N-hexakis-phenyl-12,18,22,28-tetraoxa-20-aza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6(11),7,9,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-9,15,25-triamine has a molecular weight of 964.70 g/mol, XLogP of 12.95, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-N,9-N,15-N,15-N,25-N,25-N-hexakis-phenyl-12,18,22,28-tetraoxa-20-aza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6(11),7,9,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-9,15,25-triamine is sourced from PubChem (CID 156680651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).