16-(3,5-ditert-butylphenyl)-5,12-dimethyl-N,N-diphenyl-16,37-diaza-1-boradecacyclo[19.16.1.122,30.02,15.04,13.06,11.017,38.024,29.031,36.037,39]nonatriaconta-2,4,6,8,10,12,14,17,19,21(38),22,24,26,28,30(39),31,33,35-octadecaen-19-amine

C64H54BN3 — CID 168775938

About 16-(3,5-ditert-butylphenyl)-5,12-dimethyl-N,N-diphenyl-16,37-diaza-1-boradecacyclo[19.16.1.122,30.02,15.04,13.06,11.017,38.024,29.031,36.037,39]nonatriaconta-2,4,6,8,10,12,14,17,19,21(38),22,24,26,28,30(39),31,33,35-octadecaen-19-amine

16-(3,5-ditert-butylphenyl)-5,12-dimethyl-N,N-diphenyl-16,37-diaza-1-boradecacyclo[19.16.1.122,30.02,15.04,13.06,11.017,38.024,29.031,36.037,39]nonatriaconta-2,4,6,8,10,12,14,17,19,21(38),22,24,26,28,30(39),31,33,35-octadecaen-19-amine (PubChem CID 168775938) has the molecular formula C64H54BN3 and a molecular weight of 875.97 g/mol. Its IUPAC name is 16-(3,5-ditert-butylphenyl)-5,12-dimethyl-N,N-diphenyl-16,37-diaza-1-boradecacyclo[19.16.1.122,30.02,15.04,13.06,11.017,38.024,29.031,36.037,39]nonatriaconta-2,4,6,8,10,12,14,17,19,21(38),22,24,26,28,30(39),31,33,35-octadecaen-19-amine.

Molecular Properties

• Compound Name: 16-(3,5-ditert-butylphenyl)-5,12-dimethyl-N,N-diphenyl-16,37-diaza-1-boradecacyclo[19.16.1.122,30.02,15.04,13.06,11.017,38.024,29.031,36.037,39]nonatriaconta-2,4,6,8,10,12,14,17,19,21(38),22,24,26,28,30(39),31,33,35-octadecaen-19-amine
• PubChem CID: 168775938
• Molecular Formula: C64H54BN3
• Molecular Weight: 875.97 g/mol
• Exact Mass: 875.44
• IUPAC Name: 16-(3,5-ditert-butylphenyl)-5,12-dimethyl-N,N-diphenyl-16,37-diaza-1-boradecacyclo[19.16.1.122,30.02,15.04,13.06,11.017,38.024,29.031,36.037,39]nonatriaconta-2,4,6,8,10,12,14,17,19,21(38),22,24,26,28,30(39),31,33,35-octadecaen-19-amine
• SMILES: Cc1c2ccccc2c(C)c2cc3c(cc12)B1c2c(cc(N(c4ccccc4)c4ccccc4)cc2N3c2cc(C(C)(C)C)cc(C(C)(C)C)c2)-c2cc3ccccc3c3c4ccccc4n1c23
• InChI: InChI=1S/C64H54BN3/c1-39-48-26-17-18-27-49(48)40(2)53-38-58-56(37-52(39)53)65-61-54(55-31-41-21-15-16-28-50(41)60-51-29-19-20-30-57(51)68(65)62(55)60)35-47(66(44-22-11-9-12-23-44)45-24-13-10-14-25-45)36-59(61)67(58)46-33-42(63(3,4)5)32-43(34-46)64(6,7)8/h9-38H,1-8H3
• InChIKey: RSWMNVNXWVARAN-UHFFFAOYSA-N
• XLogP: 16.35
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	875.97
LogP ≤ 5	16.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 16-(3,5-ditert-butylphenyl)-5,12-dimethyl-N,N-diphenyl-16,37-diaza-1-boradecacyclo[19.16.1.122,30.02,15.04,13.06,11.017,38.024,29.031,36.037,39]nonatriaconta-2,4,6,8,10,12,14,17,19,21(38),22,24,26,28,30(39),31,33,35-octadecaen-19-amine?

The IUPAC name of 16-(3,5-ditert-butylphenyl)-5,12-dimethyl-N,N-diphenyl-16,37-diaza-1-boradecacyclo[19.16.1.122,30.02,15.04,13.06,11.017,38.024,29.031,36.037,39]nonatriaconta-2,4,6,8,10,12,14,17,19,21(38),22,24,26,28,30(39),31,33,35-octadecaen-19-amine (CID 168775938) is 16-(3,5-ditert-butylphenyl)-5,12-dimethyl-N,N-diphenyl-16,37-diaza-1-boradecacyclo[19.16.1.122,30.02,15.04,13.06,11.017,38.024,29.031,36.037,39]nonatriaconta-2,4,6,8,10,12,14,17,19,21(38),22,24,26,28,30(39),31,33,35-octadecaen-19-amine.

What is the SMILES notation for 16-(3,5-ditert-butylphenyl)-5,12-dimethyl-N,N-diphenyl-16,37-diaza-1-boradecacyclo[19.16.1.122,30.02,15.04,13.06,11.017,38.024,29.031,36.037,39]nonatriaconta-2,4,6,8,10,12,14,17,19,21(38),22,24,26,28,30(39),31,33,35-octadecaen-19-amine?

The canonical SMILES for 16-(3,5-ditert-butylphenyl)-5,12-dimethyl-N,N-diphenyl-16,37-diaza-1-boradecacyclo[19.16.1.122,30.02,15.04,13.06,11.017,38.024,29.031,36.037,39]nonatriaconta-2,4,6,8,10,12,14,17,19,21(38),22,24,26,28,30(39),31,33,35-octadecaen-19-amine is Cc1c2ccccc2c(C)c2cc3c(cc12)B1c2c(cc(N(c4ccccc4)c4ccccc4)cc2N3c2cc(C(C)(C)C)cc(C(C)(C)C)c2)-c2cc3ccccc3c3c4ccccc4n1c23.

What is the InChIKey of 16-(3,5-ditert-butylphenyl)-5,12-dimethyl-N,N-diphenyl-16,37-diaza-1-boradecacyclo[19.16.1.122,30.02,15.04,13.06,11.017,38.024,29.031,36.037,39]nonatriaconta-2,4,6,8,10,12,14,17,19,21(38),22,24,26,28,30(39),31,33,35-octadecaen-19-amine?

The InChIKey is RSWMNVNXWVARAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H54BN3/c1-39-48-26-17-18-27-49(48)40(2)53-38-58-56(37-52(39)53)65-61-54(55-31-41-21-15-16-28-50(41)60-51-29-19-20-30-57(51)68(65)62(55)60)35-47(66(44-22-11-9-12-23-44)45-24-13-10-14-25-45)36-59(61)67(58)46-33-42(63(3,4)5)32-43(34-46)64(6,7)8/h9-38H,1-8H3.

What are the key properties of 16-(3,5-ditert-butylphenyl)-5,12-dimethyl-N,N-diphenyl-16,37-diaza-1-boradecacyclo[19.16.1.122,30.02,15.04,13.06,11.017,38.024,29.031,36.037,39]nonatriaconta-2,4,6,8,10,12,14,17,19,21(38),22,24,26,28,30(39),31,33,35-octadecaen-19-amine?

16-(3,5-ditert-butylphenyl)-5,12-dimethyl-N,N-diphenyl-16,37-diaza-1-boradecacyclo[19.16.1.122,30.02,15.04,13.06,11.017,38.024,29.031,36.037,39]nonatriaconta-2,4,6,8,10,12,14,17,19,21(38),22,24,26,28,30(39),31,33,35-octadecaen-19-amine has a molecular weight of 875.97 g/mol, XLogP of 16.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 16-(3,5-ditert-butylphenyl)-5,12-dimethyl-N,N-diphenyl-16,37-diaza-1-boradecacyclo[19.16.1.122,30.02,15.04,13.06,11.017,38.024,29.031,36.037,39]nonatriaconta-2,4,6,8,10,12,14,17,19,21(38),22,24,26,28,30(39),31,33,35-octadecaen-19-amine is sourced from PubChem (CID 168775938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).