25-N,25-N,31-N,31-N-tetraphenyl-12,18,28-trioxa-2-aza-1,5-diboraundecacyclo[21.11.1.15,13.02,7.03,22.04,19.06,11.08,33.027,35.029,34.017,36]hexatriaconta-3(22),4(19),6(11),7,9,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene-25,31-diamine

C54H31B2N3O3 — CID 156793009

About 25-N,25-N,31-N,31-N-tetraphenyl-12,18,28-trioxa-2-aza-1,5-diboraundecacyclo[21.11.1.15,13.02,7.03,22.04,19.06,11.08,33.027,35.029,34.017,36]hexatriaconta-3(22),4(19),6(11),7,9,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene-25,31-diamine

25-N,25-N,31-N,31-N-tetraphenyl-12,18,28-trioxa-2-aza-1,5-diboraundecacyclo[21.11.1.15,13.02,7.03,22.04,19.06,11.08,33.027,35.029,34.017,36]hexatriaconta-3(22),4(19),6(11),7,9,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene-25,31-diamine (PubChem CID 156793009) has the molecular formula C54H31B2N3O3 and a molecular weight of 791.48 g/mol. Its IUPAC name is 25-N,25-N,31-N,31-N-tetraphenyl-12,18,28-trioxa-2-aza-1,5-diboraundecacyclo[21.11.1.15,13.02,7.03,22.04,19.06,11.08,33.027,35.029,34.017,36]hexatriaconta-3(22),4(19),6(11),7,9,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene-25,31-diamine.

Molecular Properties

• Compound Name: 25-N,25-N,31-N,31-N-tetraphenyl-12,18,28-trioxa-2-aza-1,5-diboraundecacyclo[21.11.1.15,13.02,7.03,22.04,19.06,11.08,33.027,35.029,34.017,36]hexatriaconta-3(22),4(19),6(11),7,9,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene-25,31-diamine
• PubChem CID: 156793009
• Molecular Formula: C54H31B2N3O3
• Molecular Weight: 791.48 g/mol
• Exact Mass: 791.26
• IUPAC Name: 25-N,25-N,31-N,31-N-tetraphenyl-12,18,28-trioxa-2-aza-1,5-diboraundecacyclo[21.11.1.15,13.02,7.03,22.04,19.06,11.08,33.027,35.029,34.017,36]hexatriaconta-3(22),4(19),6(11),7,9,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene-25,31-diamine
• SMILES: c1ccc(N(c2ccccc2)c2cc3c4c(c2)-c2ccc5c6c2N2B4c4c(cc(N(c7ccccc7)c7ccccc7)cc4-c4ccc7c(c42)B6c2c(cccc2O7)O5)O3)cc1
• InChI: InChI=1S/C54H31B2N3O3/c1-5-14-32(15-6-1)57(33-16-7-2-8-17-33)36-28-40-38-24-26-44-51-53(38)59-54-39(25-27-45-52(54)55(51)50-42(60-44)22-13-23-43(50)61-45)41-29-37(31-47-49(41)56(59)48(40)46(30-36)62-47)58(34-18-9-3-10-19-34)35-20-11-4-12-21-35/h1-31H
• InChIKey: WJXQNJMGGIRMES-UHFFFAOYSA-N
• XLogP: 10.68
• TPSA: 37.41 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.48
LogP ≤ 5	10.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 25-N,25-N,31-N,31-N-tetraphenyl-12,18,28-trioxa-2-aza-1,5-diboraundecacyclo[21.11.1.15,13.02,7.03,22.04,19.06,11.08,33.027,35.029,34.017,36]hexatriaconta-3(22),4(19),6(11),7,9,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene-25,31-diamine?

The IUPAC name of 25-N,25-N,31-N,31-N-tetraphenyl-12,18,28-trioxa-2-aza-1,5-diboraundecacyclo[21.11.1.15,13.02,7.03,22.04,19.06,11.08,33.027,35.029,34.017,36]hexatriaconta-3(22),4(19),6(11),7,9,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene-25,31-diamine (CID 156793009) is 25-N,25-N,31-N,31-N-tetraphenyl-12,18,28-trioxa-2-aza-1,5-diboraundecacyclo[21.11.1.15,13.02,7.03,22.04,19.06,11.08,33.027,35.029,34.017,36]hexatriaconta-3(22),4(19),6(11),7,9,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene-25,31-diamine.

What is the SMILES notation for 25-N,25-N,31-N,31-N-tetraphenyl-12,18,28-trioxa-2-aza-1,5-diboraundecacyclo[21.11.1.15,13.02,7.03,22.04,19.06,11.08,33.027,35.029,34.017,36]hexatriaconta-3(22),4(19),6(11),7,9,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene-25,31-diamine?

The canonical SMILES for 25-N,25-N,31-N,31-N-tetraphenyl-12,18,28-trioxa-2-aza-1,5-diboraundecacyclo[21.11.1.15,13.02,7.03,22.04,19.06,11.08,33.027,35.029,34.017,36]hexatriaconta-3(22),4(19),6(11),7,9,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene-25,31-diamine is c1ccc(N(c2ccccc2)c2cc3c4c(c2)-c2ccc5c6c2N2B4c4c(cc(N(c7ccccc7)c7ccccc7)cc4-c4ccc7c(c42)B6c2c(cccc2O7)O5)O3)cc1.

What is the InChIKey of 25-N,25-N,31-N,31-N-tetraphenyl-12,18,28-trioxa-2-aza-1,5-diboraundecacyclo[21.11.1.15,13.02,7.03,22.04,19.06,11.08,33.027,35.029,34.017,36]hexatriaconta-3(22),4(19),6(11),7,9,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene-25,31-diamine?

The InChIKey is WJXQNJMGGIRMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H31B2N3O3/c1-5-14-32(15-6-1)57(33-16-7-2-8-17-33)36-28-40-38-24-26-44-51-53(38)59-54-39(25-27-45-52(54)55(51)50-42(60-44)22-13-23-43(50)61-45)41-29-37(31-47-49(41)56(59)48(40)46(30-36)62-47)58(34-18-9-3-10-19-34)35-20-11-4-12-21-35/h1-31H.

What are the key properties of 25-N,25-N,31-N,31-N-tetraphenyl-12,18,28-trioxa-2-aza-1,5-diboraundecacyclo[21.11.1.15,13.02,7.03,22.04,19.06,11.08,33.027,35.029,34.017,36]hexatriaconta-3(22),4(19),6(11),7,9,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene-25,31-diamine?

25-N,25-N,31-N,31-N-tetraphenyl-12,18,28-trioxa-2-aza-1,5-diboraundecacyclo[21.11.1.15,13.02,7.03,22.04,19.06,11.08,33.027,35.029,34.017,36]hexatriaconta-3(22),4(19),6(11),7,9,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene-25,31-diamine has a molecular weight of 791.48 g/mol, XLogP of 10.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 25-N,25-N,31-N,31-N-tetraphenyl-12,18,28-trioxa-2-aza-1,5-diboraundecacyclo[21.11.1.15,13.02,7.03,22.04,19.06,11.08,33.027,35.029,34.017,36]hexatriaconta-3(22),4(19),6(11),7,9,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene-25,31-diamine is sourced from PubChem (CID 156793009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).