15-tert-butyl-N,N,12-triphenyl-18-oxa-12-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19,21,23-undecaen-9-amine

C44H35BN2O — CID 149328639

About 15-tert-butyl-N,N,12-triphenyl-18-oxa-12-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19,21,23-undecaen-9-amine

15-tert-butyl-N,N,12-triphenyl-18-oxa-12-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19,21,23-undecaen-9-amine (PubChem CID 149328639) has the molecular formula C44H35BN2O and a molecular weight of 618.59 g/mol. Its IUPAC name is 15-tert-butyl-N,N,12-triphenyl-18-oxa-12-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19,21,23-undecaen-9-amine.

Molecular Properties

• Compound Name: 15-tert-butyl-N,N,12-triphenyl-18-oxa-12-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19,21,23-undecaen-9-amine
• PubChem CID: 149328639
• Molecular Formula: C44H35BN2O
• Molecular Weight: 618.59 g/mol
• Exact Mass: 618.28
• IUPAC Name: 15-tert-butyl-N,N,12-triphenyl-18-oxa-12-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19,21,23-undecaen-9-amine
• SMILES: CC(C)(C)c1cc2c3c(c1)N(c1ccccc1)c1cc(N(c4ccccc4)c4ccccc4)c4ccccc4c1B3c1ccccc1O2
• InChI: InChI=1S/C44H35BN2O/c1-44(2,3)30-27-38-43-41(28-30)48-40-26-16-15-25-36(40)45(43)42-35-24-14-13-23-34(35)37(29-39(42)47(38)33-21-11-6-12-22-33)46(31-17-7-4-8-18-31)32-19-9-5-10-20-32/h4-29H,1-3H3
• InChIKey: YBWOXLCUBWXOLR-UHFFFAOYSA-N
• XLogP: 10.01
• TPSA: 15.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.59
LogP ≤ 5	10.01
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 15-tert-butyl-N,N,12-triphenyl-18-oxa-12-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19,21,23-undecaen-9-amine?

The IUPAC name of 15-tert-butyl-N,N,12-triphenyl-18-oxa-12-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19,21,23-undecaen-9-amine (CID 149328639) is 15-tert-butyl-N,N,12-triphenyl-18-oxa-12-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19,21,23-undecaen-9-amine.

What is the SMILES notation for 15-tert-butyl-N,N,12-triphenyl-18-oxa-12-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19,21,23-undecaen-9-amine?

The canonical SMILES for 15-tert-butyl-N,N,12-triphenyl-18-oxa-12-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19,21,23-undecaen-9-amine is CC(C)(C)c1cc2c3c(c1)N(c1ccccc1)c1cc(N(c4ccccc4)c4ccccc4)c4ccccc4c1B3c1ccccc1O2.

What is the InChIKey of 15-tert-butyl-N,N,12-triphenyl-18-oxa-12-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19,21,23-undecaen-9-amine?

The InChIKey is YBWOXLCUBWXOLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H35BN2O/c1-44(2,3)30-27-38-43-41(28-30)48-40-26-16-15-25-36(40)45(43)42-35-24-14-13-23-34(35)37(29-39(42)47(38)33-21-11-6-12-22-33)46(31-17-7-4-8-18-31)32-19-9-5-10-20-32/h4-29H,1-3H3.

What are the key properties of 15-tert-butyl-N,N,12-triphenyl-18-oxa-12-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19,21,23-undecaen-9-amine?

15-tert-butyl-N,N,12-triphenyl-18-oxa-12-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19,21,23-undecaen-9-amine has a molecular weight of 618.59 g/mol, XLogP of 10.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 15-tert-butyl-N,N,12-triphenyl-18-oxa-12-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19,21,23-undecaen-9-amine is sourced from PubChem (CID 149328639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).