N,N,18-triphenyl-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19,21,23-undecaen-9-amine

C40H27BN2O — CID 148670906

About N,N,18-triphenyl-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19,21,23-undecaen-9-amine

N,N,18-triphenyl-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19,21,23-undecaen-9-amine (PubChem CID 148670906) has the molecular formula C40H27BN2O and a molecular weight of 562.48 g/mol. Its IUPAC name is N,N,18-triphenyl-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19,21,23-undecaen-9-amine.

Molecular Properties

• Compound Name: N,N,18-triphenyl-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19,21,23-undecaen-9-amine
• PubChem CID: 148670906
• Molecular Formula: C40H27BN2O
• Molecular Weight: 562.48 g/mol
• Exact Mass: 562.22
• IUPAC Name: N,N,18-triphenyl-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19,21,23-undecaen-9-amine
• SMILES: c1ccc(N2c3ccccc3B3c4c(cccc42)Oc2cc(N(c4ccccc4)c4ccccc4)c4ccccc4c23)cc1
• InChI: InChI=1S/C40H27BN2O/c1-4-15-28(16-5-1)42(29-17-6-2-7-18-29)36-27-38-39(32-22-11-10-21-31(32)36)41-33-23-12-13-24-34(33)43(30-19-8-3-9-20-30)35-25-14-26-37(44-38)40(35)41/h1-27H
• InChIKey: NPRORCAWGCSLHO-UHFFFAOYSA-N
• XLogP: 8.71
• TPSA: 15.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.48
LogP ≤ 5	8.71
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 N,N,18-triphenyl-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19,21,23-undecaen-9-amine?

The IUPAC name of N,N,18-triphenyl-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19,21,23-undecaen-9-amine (CID 148670906) is N,N,18-triphenyl-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19,21,23-undecaen-9-amine.

What is the SMILES notation for N,N,18-triphenyl-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19,21,23-undecaen-9-amine?

The canonical SMILES for N,N,18-triphenyl-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19,21,23-undecaen-9-amine is c1ccc(N2c3ccccc3B3c4c(cccc42)Oc2cc(N(c4ccccc4)c4ccccc4)c4ccccc4c23)cc1.

What is the InChIKey of N,N,18-triphenyl-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19,21,23-undecaen-9-amine?

The InChIKey is NPRORCAWGCSLHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H27BN2O/c1-4-15-28(16-5-1)42(29-17-6-2-7-18-29)36-27-38-39(32-22-11-10-21-31(32)36)41-33-23-12-13-24-34(33)43(30-19-8-3-9-20-30)35-25-14-26-37(44-38)40(35)41/h1-27H.

What are the key properties of N,N,18-triphenyl-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19,21,23-undecaen-9-amine?

N,N,18-triphenyl-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19,21,23-undecaen-9-amine has a molecular weight of 562.48 g/mol, XLogP of 8.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N,N,18-triphenyl-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19,21,23-undecaen-9-amine is sourced from PubChem (CID 148670906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).