25-diphenylboranyl-N,N-diphenyl-5,11,22,28-tetraoxa-1,18-diboranonacyclo[21.11.1.16,10.02,21.04,19.012,17.027,35.029,34.018,36]hexatriaconta-2(21),3,6,8,10(36),12,14,16,19,23,25,27(35),29,31,33-pentadecaen-8-amine

C54H34B3NO4 — CID 171467607

About 25-diphenylboranyl-N,N-diphenyl-5,11,22,28-tetraoxa-1,18-diboranonacyclo[21.11.1.16,10.02,21.04,19.012,17.027,35.029,34.018,36]hexatriaconta-2(21),3,6,8,10(36),12,14,16,19,23,25,27(35),29,31,33-pentadecaen-8-amine

25-diphenylboranyl-N,N-diphenyl-5,11,22,28-tetraoxa-1,18-diboranonacyclo[21.11.1.16,10.02,21.04,19.012,17.027,35.029,34.018,36]hexatriaconta-2(21),3,6,8,10(36),12,14,16,19,23,25,27(35),29,31,33-pentadecaen-8-amine (PubChem CID 171467607) has the molecular formula C54H34B3NO4 and a molecular weight of 793.31 g/mol. Its IUPAC name is 25-diphenylboranyl-N,N-diphenyl-5,11,22,28-tetraoxa-1,18-diboranonacyclo[21.11.1.16,10.02,21.04,19.012,17.027,35.029,34.018,36]hexatriaconta-2(21),3,6,8,10(36),12,14,16,19,23,25,27(35),29,31,33-pentadecaen-8-amine.

Molecular Properties

• Compound Name: 25-diphenylboranyl-N,N-diphenyl-5,11,22,28-tetraoxa-1,18-diboranonacyclo[21.11.1.16,10.02,21.04,19.012,17.027,35.029,34.018,36]hexatriaconta-2(21),3,6,8,10(36),12,14,16,19,23,25,27(35),29,31,33-pentadecaen-8-amine
• PubChem CID: 171467607
• Molecular Formula: C54H34B3NO4
• Molecular Weight: 793.31 g/mol
• Exact Mass: 793.28
• IUPAC Name: 25-diphenylboranyl-N,N-diphenyl-5,11,22,28-tetraoxa-1,18-diboranonacyclo[21.11.1.16,10.02,21.04,19.012,17.027,35.029,34.018,36]hexatriaconta-2(21),3,6,8,10(36),12,14,16,19,23,25,27(35),29,31,33-pentadecaen-8-amine
• SMILES: c1ccc(B(c2ccccc2)c2cc3c4c(c2)Oc2cc5c(cc2B4c2ccccc2O3)Oc2cc(N(c3ccccc3)c3ccccc3)cc3c2B5c2ccccc2O3)cc1
• InChI: InChI=1S/C54H34B3NO4/c1-5-17-35(18-6-1)55(36-19-7-2-8-20-36)37-29-49-53-50(30-37)61-47-33-44-48(34-43(47)56(53)41-25-13-15-27-45(41)59-49)62-52-32-40(31-51-54(52)57(44)42-26-14-16-28-46(42)60-51)58(38-21-9-3-10-22-38)39-23-11-4-12-24-39/h1-34H
• InChIKey: VYORARADFRZBLV-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 40.16 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.31
LogP ≤ 5	7.13
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 25-diphenylboranyl-N,N-diphenyl-5,11,22,28-tetraoxa-1,18-diboranonacyclo[21.11.1.16,10.02,21.04,19.012,17.027,35.029,34.018,36]hexatriaconta-2(21),3,6,8,10(36),12,14,16,19,23,25,27(35),29,31,33-pentadecaen-8-amine?

The IUPAC name of 25-diphenylboranyl-N,N-diphenyl-5,11,22,28-tetraoxa-1,18-diboranonacyclo[21.11.1.16,10.02,21.04,19.012,17.027,35.029,34.018,36]hexatriaconta-2(21),3,6,8,10(36),12,14,16,19,23,25,27(35),29,31,33-pentadecaen-8-amine (CID 171467607) is 25-diphenylboranyl-N,N-diphenyl-5,11,22,28-tetraoxa-1,18-diboranonacyclo[21.11.1.16,10.02,21.04,19.012,17.027,35.029,34.018,36]hexatriaconta-2(21),3,6,8,10(36),12,14,16,19,23,25,27(35),29,31,33-pentadecaen-8-amine.

What is the SMILES notation for 25-diphenylboranyl-N,N-diphenyl-5,11,22,28-tetraoxa-1,18-diboranonacyclo[21.11.1.16,10.02,21.04,19.012,17.027,35.029,34.018,36]hexatriaconta-2(21),3,6,8,10(36),12,14,16,19,23,25,27(35),29,31,33-pentadecaen-8-amine?

The canonical SMILES for 25-diphenylboranyl-N,N-diphenyl-5,11,22,28-tetraoxa-1,18-diboranonacyclo[21.11.1.16,10.02,21.04,19.012,17.027,35.029,34.018,36]hexatriaconta-2(21),3,6,8,10(36),12,14,16,19,23,25,27(35),29,31,33-pentadecaen-8-amine is c1ccc(B(c2ccccc2)c2cc3c4c(c2)Oc2cc5c(cc2B4c2ccccc2O3)Oc2cc(N(c3ccccc3)c3ccccc3)cc3c2B5c2ccccc2O3)cc1.

What is the InChIKey of 25-diphenylboranyl-N,N-diphenyl-5,11,22,28-tetraoxa-1,18-diboranonacyclo[21.11.1.16,10.02,21.04,19.012,17.027,35.029,34.018,36]hexatriaconta-2(21),3,6,8,10(36),12,14,16,19,23,25,27(35),29,31,33-pentadecaen-8-amine?

The InChIKey is VYORARADFRZBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H34B3NO4/c1-5-17-35(18-6-1)55(36-19-7-2-8-20-36)37-29-49-53-50(30-37)61-47-33-44-48(34-43(47)56(53)41-25-13-15-27-45(41)59-49)62-52-32-40(31-51-54(52)57(44)42-26-14-16-28-46(42)60-51)58(38-21-9-3-10-22-38)39-23-11-4-12-24-39/h1-34H.

What are the key properties of 25-diphenylboranyl-N,N-diphenyl-5,11,22,28-tetraoxa-1,18-diboranonacyclo[21.11.1.16,10.02,21.04,19.012,17.027,35.029,34.018,36]hexatriaconta-2(21),3,6,8,10(36),12,14,16,19,23,25,27(35),29,31,33-pentadecaen-8-amine?

25-diphenylboranyl-N,N-diphenyl-5,11,22,28-tetraoxa-1,18-diboranonacyclo[21.11.1.16,10.02,21.04,19.012,17.027,35.029,34.018,36]hexatriaconta-2(21),3,6,8,10(36),12,14,16,19,23,25,27(35),29,31,33-pentadecaen-8-amine has a molecular weight of 793.31 g/mol, XLogP of 7.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 25-diphenylboranyl-N,N-diphenyl-5,11,22,28-tetraoxa-1,18-diboranonacyclo[21.11.1.16,10.02,21.04,19.012,17.027,35.029,34.018,36]hexatriaconta-2(21),3,6,8,10(36),12,14,16,19,23,25,27(35),29,31,33-pentadecaen-8-amine is sourced from PubChem (CID 171467607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).