5,5-dimethyl-N,N-bis(2,4,6-trimethylphenyl)-19-oxa-25-aza-1-boradecacyclo[18.16.1.125,32.02,18.04,16.06,15.09,14.024,37.026,31.036,38]octatriaconta-2,4(16),6(15),7,9,11,13,17,20,22,24(37),26,28,30,32,34,36(38)-heptadecaen-8-amine

C55H45BN2O — CID 163673209

About 5,5-dimethyl-N,N-bis(2,4,6-trimethylphenyl)-19-oxa-25-aza-1-boradecacyclo[18.16.1.125,32.02,18.04,16.06,15.09,14.024,37.026,31.036,38]octatriaconta-2,4(16),6(15),7,9,11,13,17,20,22,24(37),26,28,30,32,34,36(38)-heptadecaen-8-amine

5,5-dimethyl-N,N-bis(2,4,6-trimethylphenyl)-19-oxa-25-aza-1-boradecacyclo[18.16.1.125,32.02,18.04,16.06,15.09,14.024,37.026,31.036,38]octatriaconta-2,4(16),6(15),7,9,11,13,17,20,22,24(37),26,28,30,32,34,36(38)-heptadecaen-8-amine (PubChem CID 163673209) has the molecular formula C55H45BN2O and a molecular weight of 760.79 g/mol. Its IUPAC name is 5,5-dimethyl-N,N-bis(2,4,6-trimethylphenyl)-19-oxa-25-aza-1-boradecacyclo[18.16.1.125,32.02,18.04,16.06,15.09,14.024,37.026,31.036,38]octatriaconta-2,4(16),6(15),7,9,11,13,17,20,22,24(37),26,28,30,32,34,36(38)-heptadecaen-8-amine.

Molecular Properties

• Compound Name: 5,5-dimethyl-N,N-bis(2,4,6-trimethylphenyl)-19-oxa-25-aza-1-boradecacyclo[18.16.1.125,32.02,18.04,16.06,15.09,14.024,37.026,31.036,38]octatriaconta-2,4(16),6(15),7,9,11,13,17,20,22,24(37),26,28,30,32,34,36(38)-heptadecaen-8-amine
• PubChem CID: 163673209
• Molecular Formula: C55H45BN2O
• Molecular Weight: 760.79 g/mol
• Exact Mass: 760.36
• IUPAC Name: 5,5-dimethyl-N,N-bis(2,4,6-trimethylphenyl)-19-oxa-25-aza-1-boradecacyclo[18.16.1.125,32.02,18.04,16.06,15.09,14.024,37.026,31.036,38]octatriaconta-2,4(16),6(15),7,9,11,13,17,20,22,24(37),26,28,30,32,34,36(38)-heptadecaen-8-amine
• SMILES: Cc1cc(C)c(N(c2c(C)cc(C)cc2C)c2cc3c(c4ccccc24)-c2cc4c(cc2C3(C)C)B2c3c(cccc3-n3c5ccccc5c5cccc2c53)O4)c(C)c1
• InChI: InChI=1S/C55H45BN2O/c1-30-23-32(3)52(33(4)24-30)58(53-34(5)25-31(2)26-35(53)6)47-29-42-50(38-17-10-9-15-36(38)47)40-27-49-44(28-41(40)55(42,7)8)56-43-19-13-18-39-37-16-11-12-20-45(37)57(54(39)43)46-21-14-22-48(59-49)51(46)56/h9-29H,1-8H3
• InChIKey: JEJINSTWHCPIFB-UHFFFAOYSA-N
• XLogP: 12.50
• TPSA: 17.40 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.79
LogP ≤ 5	12.50
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 5,5-dimethyl-N,N-bis(2,4,6-trimethylphenyl)-19-oxa-25-aza-1-boradecacyclo[18.16.1.125,32.02,18.04,16.06,15.09,14.024,37.026,31.036,38]octatriaconta-2,4(16),6(15),7,9,11,13,17,20,22,24(37),26,28,30,32,34,36(38)-heptadecaen-8-amine?

The IUPAC name of 5,5-dimethyl-N,N-bis(2,4,6-trimethylphenyl)-19-oxa-25-aza-1-boradecacyclo[18.16.1.125,32.02,18.04,16.06,15.09,14.024,37.026,31.036,38]octatriaconta-2,4(16),6(15),7,9,11,13,17,20,22,24(37),26,28,30,32,34,36(38)-heptadecaen-8-amine (CID 163673209) is 5,5-dimethyl-N,N-bis(2,4,6-trimethylphenyl)-19-oxa-25-aza-1-boradecacyclo[18.16.1.125,32.02,18.04,16.06,15.09,14.024,37.026,31.036,38]octatriaconta-2,4(16),6(15),7,9,11,13,17,20,22,24(37),26,28,30,32,34,36(38)-heptadecaen-8-amine.

What is the SMILES notation for 5,5-dimethyl-N,N-bis(2,4,6-trimethylphenyl)-19-oxa-25-aza-1-boradecacyclo[18.16.1.125,32.02,18.04,16.06,15.09,14.024,37.026,31.036,38]octatriaconta-2,4(16),6(15),7,9,11,13,17,20,22,24(37),26,28,30,32,34,36(38)-heptadecaen-8-amine?

The canonical SMILES for 5,5-dimethyl-N,N-bis(2,4,6-trimethylphenyl)-19-oxa-25-aza-1-boradecacyclo[18.16.1.125,32.02,18.04,16.06,15.09,14.024,37.026,31.036,38]octatriaconta-2,4(16),6(15),7,9,11,13,17,20,22,24(37),26,28,30,32,34,36(38)-heptadecaen-8-amine is Cc1cc(C)c(N(c2c(C)cc(C)cc2C)c2cc3c(c4ccccc24)-c2cc4c(cc2C3(C)C)B2c3c(cccc3-n3c5ccccc5c5cccc2c53)O4)c(C)c1.

What is the InChIKey of 5,5-dimethyl-N,N-bis(2,4,6-trimethylphenyl)-19-oxa-25-aza-1-boradecacyclo[18.16.1.125,32.02,18.04,16.06,15.09,14.024,37.026,31.036,38]octatriaconta-2,4(16),6(15),7,9,11,13,17,20,22,24(37),26,28,30,32,34,36(38)-heptadecaen-8-amine?

The InChIKey is JEJINSTWHCPIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H45BN2O/c1-30-23-32(3)52(33(4)24-30)58(53-34(5)25-31(2)26-35(53)6)47-29-42-50(38-17-10-9-15-36(38)47)40-27-49-44(28-41(40)55(42,7)8)56-43-19-13-18-39-37-16-11-12-20-45(37)57(54(39)43)46-21-14-22-48(59-49)51(46)56/h9-29H,1-8H3.

What are the key properties of 5,5-dimethyl-N,N-bis(2,4,6-trimethylphenyl)-19-oxa-25-aza-1-boradecacyclo[18.16.1.125,32.02,18.04,16.06,15.09,14.024,37.026,31.036,38]octatriaconta-2,4(16),6(15),7,9,11,13,17,20,22,24(37),26,28,30,32,34,36(38)-heptadecaen-8-amine?

5,5-dimethyl-N,N-bis(2,4,6-trimethylphenyl)-19-oxa-25-aza-1-boradecacyclo[18.16.1.125,32.02,18.04,16.06,15.09,14.024,37.026,31.036,38]octatriaconta-2,4(16),6(15),7,9,11,13,17,20,22,24(37),26,28,30,32,34,36(38)-heptadecaen-8-amine has a molecular weight of 760.79 g/mol, XLogP of 12.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5-dimethyl-N,N-bis(2,4,6-trimethylphenyl)-19-oxa-25-aza-1-boradecacyclo[18.16.1.125,32.02,18.04,16.06,15.09,14.024,37.026,31.036,38]octatriaconta-2,4(16),6(15),7,9,11,13,17,20,22,24(37),26,28,30,32,34,36(38)-heptadecaen-8-amine is sourced from PubChem (CID 163673209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).