N,N-bis(4-tert-butylphenyl)-26,26-dimethyl-19-(4-phenylphenyl)-5-oxa-19,33-diaza-20-boradecacyclo[18.17.1.121,25.02,18.04,16.06,15.08,13.027,32.034,38.033,39]nonatriaconta-1(38),2(18),3,6,8,10,12,14,16,21(39),22,24,27,29,31,34,36-heptadecaen-36-amine

C69H58BN3O — CID 174131349

About N,N-bis(4-tert-butylphenyl)-26,26-dimethyl-19-(4-phenylphenyl)-5-oxa-19,33-diaza-20-boradecacyclo[18.17.1.121,25.02,18.04,16.06,15.08,13.027,32.034,38.033,39]nonatriaconta-1(38),2(18),3,6,8,10,12,14,16,21(39),22,24,27,29,31,34,36-heptadecaen-36-amine

N,N-bis(4-tert-butylphenyl)-26,26-dimethyl-19-(4-phenylphenyl)-5-oxa-19,33-diaza-20-boradecacyclo[18.17.1.121,25.02,18.04,16.06,15.08,13.027,32.034,38.033,39]nonatriaconta-1(38),2(18),3,6,8,10,12,14,16,21(39),22,24,27,29,31,34,36-heptadecaen-36-amine (PubChem CID 174131349) has the molecular formula C69H58BN3O and a molecular weight of 956.05 g/mol. Its IUPAC name is N,N-bis(4-tert-butylphenyl)-26,26-dimethyl-19-(4-phenylphenyl)-5-oxa-19,33-diaza-20-boradecacyclo[18.17.1.121,25.02,18.04,16.06,15.08,13.027,32.034,38.033,39]nonatriaconta-1(38),2(18),3,6,8,10,12,14,16,21(39),22,24,27,29,31,34,36-heptadecaen-36-amine.

Molecular Properties

• Compound Name: N,N-bis(4-tert-butylphenyl)-26,26-dimethyl-19-(4-phenylphenyl)-5-oxa-19,33-diaza-20-boradecacyclo[18.17.1.121,25.02,18.04,16.06,15.08,13.027,32.034,38.033,39]nonatriaconta-1(38),2(18),3,6,8,10,12,14,16,21(39),22,24,27,29,31,34,36-heptadecaen-36-amine
• PubChem CID: 174131349
• Molecular Formula: C69H58BN3O
• Molecular Weight: 956.05 g/mol
• Exact Mass: 955.47
• IUPAC Name: N,N-bis(4-tert-butylphenyl)-26,26-dimethyl-19-(4-phenylphenyl)-5-oxa-19,33-diaza-20-boradecacyclo[18.17.1.121,25.02,18.04,16.06,15.08,13.027,32.034,38.033,39]nonatriaconta-1(38),2(18),3,6,8,10,12,14,16,21(39),22,24,27,29,31,34,36-heptadecaen-36-amine
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c4c(c2)N2c5ccccc5C(C)(C)c5cccc(c52)B4N(c2ccc(-c4ccccc4)cc2)c2cc4c(cc2-3)oc2cc3ccccc3cc24)cc1
• InChI: InChI=1S/C69H58BN3O/c1-67(2,3)47-27-33-49(34-28-47)71(50-35-29-48(30-36-50)68(4,5)6)52-39-56-53-42-64-55(54-37-45-19-12-13-20-46(45)38-63(54)74-64)41-61(53)73(51-31-25-44(26-32-51)43-17-10-9-11-18-43)70-59-23-16-22-58-66(59)72(62(40-52)65(56)70)60-24-15-14-21-57(60)69(58,7)8/h9-42H,1-8H3
• InChIKey: RSPKQLBBPUNJJE-UHFFFAOYSA-N
• XLogP: 17.82
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	956.05
LogP ≤ 5	17.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N-bis(4-tert-butylphenyl)-26,26-dimethyl-19-(4-phenylphenyl)-5-oxa-19,33-diaza-20-boradecacyclo[18.17.1.121,25.02,18.04,16.06,15.08,13.027,32.034,38.033,39]nonatriaconta-1(38),2(18),3,6,8,10,12,14,16,21(39),22,24,27,29,31,34,36-heptadecaen-36-amine?

The IUPAC name of N,N-bis(4-tert-butylphenyl)-26,26-dimethyl-19-(4-phenylphenyl)-5-oxa-19,33-diaza-20-boradecacyclo[18.17.1.121,25.02,18.04,16.06,15.08,13.027,32.034,38.033,39]nonatriaconta-1(38),2(18),3,6,8,10,12,14,16,21(39),22,24,27,29,31,34,36-heptadecaen-36-amine (CID 174131349) is N,N-bis(4-tert-butylphenyl)-26,26-dimethyl-19-(4-phenylphenyl)-5-oxa-19,33-diaza-20-boradecacyclo[18.17.1.121,25.02,18.04,16.06,15.08,13.027,32.034,38.033,39]nonatriaconta-1(38),2(18),3,6,8,10,12,14,16,21(39),22,24,27,29,31,34,36-heptadecaen-36-amine.

What is the SMILES notation for N,N-bis(4-tert-butylphenyl)-26,26-dimethyl-19-(4-phenylphenyl)-5-oxa-19,33-diaza-20-boradecacyclo[18.17.1.121,25.02,18.04,16.06,15.08,13.027,32.034,38.033,39]nonatriaconta-1(38),2(18),3,6,8,10,12,14,16,21(39),22,24,27,29,31,34,36-heptadecaen-36-amine?

The canonical SMILES for N,N-bis(4-tert-butylphenyl)-26,26-dimethyl-19-(4-phenylphenyl)-5-oxa-19,33-diaza-20-boradecacyclo[18.17.1.121,25.02,18.04,16.06,15.08,13.027,32.034,38.033,39]nonatriaconta-1(38),2(18),3,6,8,10,12,14,16,21(39),22,24,27,29,31,34,36-heptadecaen-36-amine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c4c(c2)N2c5ccccc5C(C)(C)c5cccc(c52)B4N(c2ccc(-c4ccccc4)cc2)c2cc4c(cc2-3)oc2cc3ccccc3cc24)cc1.

What is the InChIKey of N,N-bis(4-tert-butylphenyl)-26,26-dimethyl-19-(4-phenylphenyl)-5-oxa-19,33-diaza-20-boradecacyclo[18.17.1.121,25.02,18.04,16.06,15.08,13.027,32.034,38.033,39]nonatriaconta-1(38),2(18),3,6,8,10,12,14,16,21(39),22,24,27,29,31,34,36-heptadecaen-36-amine?

The InChIKey is RSPKQLBBPUNJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H58BN3O/c1-67(2,3)47-27-33-49(34-28-47)71(50-35-29-48(30-36-50)68(4,5)6)52-39-56-53-42-64-55(54-37-45-19-12-13-20-46(45)38-63(54)74-64)41-61(53)73(51-31-25-44(26-32-51)43-17-10-9-11-18-43)70-59-23-16-22-58-66(59)72(62(40-52)65(56)70)60-24-15-14-21-57(60)69(58,7)8/h9-42H,1-8H3.

What are the key properties of N,N-bis(4-tert-butylphenyl)-26,26-dimethyl-19-(4-phenylphenyl)-5-oxa-19,33-diaza-20-boradecacyclo[18.17.1.121,25.02,18.04,16.06,15.08,13.027,32.034,38.033,39]nonatriaconta-1(38),2(18),3,6,8,10,12,14,16,21(39),22,24,27,29,31,34,36-heptadecaen-36-amine?

N,N-bis(4-tert-butylphenyl)-26,26-dimethyl-19-(4-phenylphenyl)-5-oxa-19,33-diaza-20-boradecacyclo[18.17.1.121,25.02,18.04,16.06,15.08,13.027,32.034,38.033,39]nonatriaconta-1(38),2(18),3,6,8,10,12,14,16,21(39),22,24,27,29,31,34,36-heptadecaen-36-amine has a molecular weight of 956.05 g/mol, XLogP of 17.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(4-tert-butylphenyl)-26,26-dimethyl-19-(4-phenylphenyl)-5-oxa-19,33-diaza-20-boradecacyclo[18.17.1.121,25.02,18.04,16.06,15.08,13.027,32.034,38.033,39]nonatriaconta-1(38),2(18),3,6,8,10,12,14,16,21(39),22,24,27,29,31,34,36-heptadecaen-36-amine is sourced from PubChem (CID 174131349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).