15-tert-butyl-12,28-diphenyl-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),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene

C45H33B2N3O2 — CID 156680705

About 15-tert-butyl-12,28-diphenyl-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),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene

15-tert-butyl-12,28-diphenyl-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),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene (PubChem CID 156680705) has the molecular formula C45H33B2N3O2 and a molecular weight of 669.40 g/mol. Its IUPAC name is 15-tert-butyl-12,28-diphenyl-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),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene.

Molecular Properties

• Compound Name: 15-tert-butyl-12,28-diphenyl-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),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene
• PubChem CID: 156680705
• Molecular Formula: C45H33B2N3O2
• Molecular Weight: 669.40 g/mol
• Exact Mass: 669.28
• IUPAC Name: 15-tert-butyl-12,28-diphenyl-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),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene
• SMILES: CC(C)(C)c1cc2c3c(c1)N(c1ccccc1)c1ccccc1B3c1cc3c(nc1O2)Oc1cccc2c1B3c1ccccc1N2c1ccccc1
• InChI: InChI=1S/C45H33B2N3O2/c1-45(2,3)28-25-38-42-40(26-28)52-44-34(47(42)32-20-11-13-22-36(32)50(38)30-17-8-5-9-18-30)27-33-43(48-44)51-39-24-14-23-37-41(39)46(33)31-19-10-12-21-35(31)49(37)29-15-6-4-7-16-29/h4-27H,1-3H3
• InChIKey: ZDAIQYSRZBFWMZ-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 37.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.40
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15-tert-butyl-12,28-diphenyl-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),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene?

The IUPAC name of 15-tert-butyl-12,28-diphenyl-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),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene (CID 156680705) is 15-tert-butyl-12,28-diphenyl-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),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene.

What is the SMILES notation for 15-tert-butyl-12,28-diphenyl-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),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene?

The canonical SMILES for 15-tert-butyl-12,28-diphenyl-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),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene is CC(C)(C)c1cc2c3c(c1)N(c1ccccc1)c1ccccc1B3c1cc3c(nc1O2)Oc1cccc2c1B3c1ccccc1N2c1ccccc1.

What is the InChIKey of 15-tert-butyl-12,28-diphenyl-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),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene?

The InChIKey is ZDAIQYSRZBFWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H33B2N3O2/c1-45(2,3)28-25-38-42-40(26-28)52-44-34(47(42)32-20-11-13-22-36(32)50(38)30-17-8-5-9-18-30)27-33-43(48-44)51-39-24-14-23-37-41(39)46(33)31-19-10-12-21-35(31)49(37)29-15-6-4-7-16-29/h4-27H,1-3H3.

What are the key properties of 15-tert-butyl-12,28-diphenyl-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),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene?

15-tert-butyl-12,28-diphenyl-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),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene has a molecular weight of 669.40 g/mol, XLogP of 7.19, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 15-tert-butyl-12,28-diphenyl-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),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene is sourced from PubChem (CID 156680705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).