3-(15-oxa-8-aza-1-borahexacyclo[11.9.1.02,7.09,23.014,22.016,21]tricosa-2,4,6,9,11,13(23),14(22),16,18,20-decaen-8-yl)-N,N-diphenylaniline

C38H25BN2O — CID 166502027

About 3-(15-oxa-8-aza-1-borahexacyclo[11.9.1.02,7.09,23.014,22.016,21]tricosa-2,4,6,9,11,13(23),14(22),16,18,20-decaen-8-yl)-N,N-diphenylaniline

3-(15-oxa-8-aza-1-borahexacyclo[11.9.1.02,7.09,23.014,22.016,21]tricosa-2,4,6,9,11,13(23),14(22),16,18,20-decaen-8-yl)-N,N-diphenylaniline (PubChem CID 166502027) has the molecular formula C38H25BN2O and a molecular weight of 536.44 g/mol. Its IUPAC name is 3-(15-oxa-8-aza-1-borahexacyclo[11.9.1.02,7.09,23.014,22.016,21]tricosa-2,4,6,9,11,13(23),14(22),16,18,20-decaen-8-yl)-N,N-diphenylaniline.

Molecular Properties

• Compound Name: 3-(15-oxa-8-aza-1-borahexacyclo[11.9.1.02,7.09,23.014,22.016,21]tricosa-2,4,6,9,11,13(23),14(22),16,18,20-decaen-8-yl)-N,N-diphenylaniline
• PubChem CID: 166502027
• Molecular Formula: C38H25BN2O
• Molecular Weight: 536.44 g/mol
• Exact Mass: 536.21
• IUPAC Name: 3-(15-oxa-8-aza-1-borahexacyclo[11.9.1.02,7.09,23.014,22.016,21]tricosa-2,4,6,9,11,13(23),14(22),16,18,20-decaen-8-yl)-N,N-diphenylaniline
• SMILES: c1ccc(N(c2ccccc2)c2cccc(N3c4ccccc4B4c5c(cccc53)-c3oc5ccccc5c34)c2)cc1
• InChI: InChI=1S/C38H25BN2O/c1-3-13-26(14-4-1)40(27-15-5-2-6-16-27)28-17-11-18-29(25-28)41-33-22-9-8-21-32(33)39-36-31(20-12-23-34(36)41)38-37(39)30-19-7-10-24-35(30)42-38/h1-25H
• InChIKey: JDKGDENKXNLKGN-UHFFFAOYSA-N
• XLogP: 8.18
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.44
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(15-oxa-8-aza-1-borahexacyclo[11.9.1.02,7.09,23.014,22.016,21]tricosa-2,4,6,9,11,13(23),14(22),16,18,20-decaen-8-yl)-N,N-diphenylaniline?

The IUPAC name of 3-(15-oxa-8-aza-1-borahexacyclo[11.9.1.02,7.09,23.014,22.016,21]tricosa-2,4,6,9,11,13(23),14(22),16,18,20-decaen-8-yl)-N,N-diphenylaniline (CID 166502027) is 3-(15-oxa-8-aza-1-borahexacyclo[11.9.1.02,7.09,23.014,22.016,21]tricosa-2,4,6,9,11,13(23),14(22),16,18,20-decaen-8-yl)-N,N-diphenylaniline.

What is the SMILES notation for 3-(15-oxa-8-aza-1-borahexacyclo[11.9.1.02,7.09,23.014,22.016,21]tricosa-2,4,6,9,11,13(23),14(22),16,18,20-decaen-8-yl)-N,N-diphenylaniline?

The canonical SMILES for 3-(15-oxa-8-aza-1-borahexacyclo[11.9.1.02,7.09,23.014,22.016,21]tricosa-2,4,6,9,11,13(23),14(22),16,18,20-decaen-8-yl)-N,N-diphenylaniline is c1ccc(N(c2ccccc2)c2cccc(N3c4ccccc4B4c5c(cccc53)-c3oc5ccccc5c34)c2)cc1.

What is the InChIKey of 3-(15-oxa-8-aza-1-borahexacyclo[11.9.1.02,7.09,23.014,22.016,21]tricosa-2,4,6,9,11,13(23),14(22),16,18,20-decaen-8-yl)-N,N-diphenylaniline?

The InChIKey is JDKGDENKXNLKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H25BN2O/c1-3-13-26(14-4-1)40(27-15-5-2-6-16-27)28-17-11-18-29(25-28)41-33-22-9-8-21-32(33)39-36-31(20-12-23-34(36)41)38-37(39)30-19-7-10-24-35(30)42-38/h1-25H.

What are the key properties of 3-(15-oxa-8-aza-1-borahexacyclo[11.9.1.02,7.09,23.014,22.016,21]tricosa-2,4,6,9,11,13(23),14(22),16,18,20-decaen-8-yl)-N,N-diphenylaniline?

3-(15-oxa-8-aza-1-borahexacyclo[11.9.1.02,7.09,23.014,22.016,21]tricosa-2,4,6,9,11,13(23),14(22),16,18,20-decaen-8-yl)-N,N-diphenylaniline has a molecular weight of 536.44 g/mol, XLogP of 8.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(15-oxa-8-aza-1-borahexacyclo[11.9.1.02,7.09,23.014,22.016,21]tricosa-2,4,6,9,11,13(23),14(22),16,18,20-decaen-8-yl)-N,N-diphenylaniline is sourced from PubChem (CID 166502027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).