8,15,16-trimethyl-N,N-diphenyl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaen-5-amine

C35H28BN3 — CID 155654627

About 8,15,16-trimethyl-N,N-diphenyl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaen-5-amine

8,15,16-trimethyl-N,N-diphenyl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaen-5-amine (PubChem CID 155654627) has the molecular formula C35H28BN3 and a molecular weight of 501.44 g/mol. Its IUPAC name is 8,15,16-trimethyl-N,N-diphenyl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaen-5-amine.

Molecular Properties

• Compound Name: 8,15,16-trimethyl-N,N-diphenyl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaen-5-amine
• PubChem CID: 155654627
• Molecular Formula: C35H28BN3
• Molecular Weight: 501.44 g/mol
• Exact Mass: 501.24
• IUPAC Name: 8,15,16-trimethyl-N,N-diphenyl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaen-5-amine
• SMILES: Cc1c(C)n2c3c(cccc13)B1c3ccc(N(c4ccccc4)c4ccccc4)cc3N(C)c3cccc-2c31
• InChI: InChI=1S/C35H28BN3/c1-23-24(2)38-32-19-11-18-31-34(32)36(30-17-10-16-28(23)35(30)38)29-21-20-27(22-33(29)37(31)3)39(25-12-6-4-7-13-25)26-14-8-5-9-15-26/h4-22H,1-3H3
• InChIKey: FONDWHNLZLWIND-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.44
LogP ≤ 5	6.63
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 8,15,16-trimethyl-N,N-diphenyl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaen-5-amine?

The IUPAC name of 8,15,16-trimethyl-N,N-diphenyl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaen-5-amine (CID 155654627) is 8,15,16-trimethyl-N,N-diphenyl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaen-5-amine.

What is the SMILES notation for 8,15,16-trimethyl-N,N-diphenyl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaen-5-amine?

The canonical SMILES for 8,15,16-trimethyl-N,N-diphenyl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaen-5-amine is Cc1c(C)n2c3c(cccc13)B1c3ccc(N(c4ccccc4)c4ccccc4)cc3N(C)c3cccc-2c31.

What is the InChIKey of 8,15,16-trimethyl-N,N-diphenyl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaen-5-amine?

The InChIKey is FONDWHNLZLWIND-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28BN3/c1-23-24(2)38-32-19-11-18-31-34(32)36(30-17-10-16-28(23)35(30)38)29-21-20-27(22-33(29)37(31)3)39(25-12-6-4-7-13-25)26-14-8-5-9-15-26/h4-22H,1-3H3.

What are the key properties of 8,15,16-trimethyl-N,N-diphenyl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaen-5-amine?

8,15,16-trimethyl-N,N-diphenyl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaen-5-amine has a molecular weight of 501.44 g/mol, XLogP of 6.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8,15,16-trimethyl-N,N-diphenyl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaen-5-amine is sourced from PubChem (CID 155654627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).