15,25-ditert-butyl-N,N,12,28-tetraphenyl-18,22-dioxa-12,20,28-triaza-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-pentadecaen-9-amine

C61H50B2N4O2 — CID 156680664

About 15,25-ditert-butyl-N,N,12,28-tetraphenyl-18,22-dioxa-12,20,28-triaza-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-pentadecaen-9-amine

15,25-ditert-butyl-N,N,12,28-tetraphenyl-18,22-dioxa-12,20,28-triaza-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-pentadecaen-9-amine (PubChem CID 156680664) has the molecular formula C61H50B2N4O2 and a molecular weight of 892.72 g/mol. Its IUPAC name is 15,25-ditert-butyl-N,N,12,28-tetraphenyl-18,22-dioxa-12,20,28-triaza-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-pentadecaen-9-amine.

Molecular Properties

• Compound Name: 15,25-ditert-butyl-N,N,12,28-tetraphenyl-18,22-dioxa-12,20,28-triaza-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-pentadecaen-9-amine
• PubChem CID: 156680664
• Molecular Formula: C61H50B2N4O2
• Molecular Weight: 892.72 g/mol
• Exact Mass: 892.41
• IUPAC Name: 15,25-ditert-butyl-N,N,12,28-tetraphenyl-18,22-dioxa-12,20,28-triaza-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-pentadecaen-9-amine
• SMILES: CC(C)(C)c1cc2c3c(c1)N(c1ccccc1)c1ccccc1B3c1cc3c(nc1O2)Oc1cc(C(C)(C)C)cc2c1B3c1ccc(N(c3ccccc3)c3ccccc3)cc1N2c1ccccc1
• InChI: InChI=1S/C61H50B2N4O2/c1-60(2,3)39-33-52-56-54(35-39)68-58-48(62(56)46-29-19-20-30-50(46)66(52)43-25-15-9-16-26-43)38-49-59(64-58)69-55-36-40(61(4,5)6)34-53-57(55)63(49)47-32-31-45(37-51(47)67(53)44-27-17-10-18-28-44)65(41-21-11-7-12-22-41)42-23-13-8-14-24-42/h7-38H,1-6H3
• InChIKey: GQPCXURRZVEOHQ-UHFFFAOYSA-N
• XLogP: 11.96
• TPSA: 41.07 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	892.72
LogP ≤ 5	11.96
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 15,25-ditert-butyl-N,N,12,28-tetraphenyl-18,22-dioxa-12,20,28-triaza-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-pentadecaen-9-amine?

The IUPAC name of 15,25-ditert-butyl-N,N,12,28-tetraphenyl-18,22-dioxa-12,20,28-triaza-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-pentadecaen-9-amine (CID 156680664) is 15,25-ditert-butyl-N,N,12,28-tetraphenyl-18,22-dioxa-12,20,28-triaza-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-pentadecaen-9-amine.

What is the SMILES notation for 15,25-ditert-butyl-N,N,12,28-tetraphenyl-18,22-dioxa-12,20,28-triaza-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-pentadecaen-9-amine?

The canonical SMILES for 15,25-ditert-butyl-N,N,12,28-tetraphenyl-18,22-dioxa-12,20,28-triaza-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-pentadecaen-9-amine is CC(C)(C)c1cc2c3c(c1)N(c1ccccc1)c1ccccc1B3c1cc3c(nc1O2)Oc1cc(C(C)(C)C)cc2c1B3c1ccc(N(c3ccccc3)c3ccccc3)cc1N2c1ccccc1.

What is the InChIKey of 15,25-ditert-butyl-N,N,12,28-tetraphenyl-18,22-dioxa-12,20,28-triaza-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-pentadecaen-9-amine?

The InChIKey is GQPCXURRZVEOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H50B2N4O2/c1-60(2,3)39-33-52-56-54(35-39)68-58-48(62(56)46-29-19-20-30-50(46)66(52)43-25-15-9-16-26-43)38-49-59(64-58)69-55-36-40(61(4,5)6)34-53-57(55)63(49)47-32-31-45(37-51(47)67(53)44-27-17-10-18-28-44)65(41-21-11-7-12-22-41)42-23-13-8-14-24-42/h7-38H,1-6H3.

What are the key properties of 15,25-ditert-butyl-N,N,12,28-tetraphenyl-18,22-dioxa-12,20,28-triaza-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-pentadecaen-9-amine?

15,25-ditert-butyl-N,N,12,28-tetraphenyl-18,22-dioxa-12,20,28-triaza-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-pentadecaen-9-amine has a molecular weight of 892.72 g/mol, XLogP of 11.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 15,25-ditert-butyl-N,N,12,28-tetraphenyl-18,22-dioxa-12,20,28-triaza-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-pentadecaen-9-amine is sourced from PubChem (CID 156680664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).