25-tert-butyl-N,N-diphenyl-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),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaen-15-amine

C45H32B2N2O4 — CID 156680720

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

25-tert-butyl-N,N-diphenyl-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),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaen-15-amine (PubChem CID 156680720) has the molecular formula C45H32B2N2O4 and a molecular weight of 686.39 g/mol. Its IUPAC name is 25-tert-butyl-N,N-diphenyl-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),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaen-15-amine.

Molecular Properties

• Compound Name: 25-tert-butyl-N,N-diphenyl-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),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaen-15-amine
• PubChem CID: 156680720
• Molecular Formula: C45H32B2N2O4
• Molecular Weight: 686.39 g/mol
• Exact Mass: 686.25
• IUPAC Name: 25-tert-butyl-N,N-diphenyl-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),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaen-15-amine
• SMILES: CC(C)(C)c1cc2c3c(c1)Oc1nc4c(cc1B3c1ccccc1O2)B1c2ccccc2Oc2cc(N(c3ccccc3)c3ccccc3)cc(c21)O4
• InChI: InChI=1S/C45H32B2N2O4/c1-45(2,3)27-22-37-41-38(23-27)52-43-33(46(41)31-18-10-12-20-35(31)50-37)26-34-44(48-43)53-40-25-30(24-39-42(40)47(34)32-19-11-13-21-36(32)51-39)49(28-14-6-4-7-15-28)29-16-8-5-9-17-29/h4-26H,1-3H3
• InChIKey: ZMIBUIJEVHYYSX-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 53.05 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.39
LogP ≤ 5	7.30
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-tert-butyl-N,N-diphenyl-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),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaen-15-amine?

The IUPAC name of 25-tert-butyl-N,N-diphenyl-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),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaen-15-amine (CID 156680720) is 25-tert-butyl-N,N-diphenyl-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),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaen-15-amine.

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

The canonical SMILES for 25-tert-butyl-N,N-diphenyl-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),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaen-15-amine is CC(C)(C)c1cc2c3c(c1)Oc1nc4c(cc1B3c1ccccc1O2)B1c2ccccc2Oc2cc(N(c3ccccc3)c3ccccc3)cc(c21)O4.

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

The InChIKey is ZMIBUIJEVHYYSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H32B2N2O4/c1-45(2,3)27-22-37-41-38(23-27)52-43-33(46(41)31-18-10-12-20-35(31)50-37)26-34-44(48-43)53-40-25-30(24-39-42(40)47(34)32-19-11-13-21-36(32)51-39)49(28-14-6-4-7-15-28)29-16-8-5-9-17-29/h4-26H,1-3H3.

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

25-tert-butyl-N,N-diphenyl-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),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaen-15-amine has a molecular weight of 686.39 g/mol, XLogP of 7.30, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 25-tert-butyl-N,N-diphenyl-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),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaen-15-amine is sourced from PubChem (CID 156680720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).