25-tert-butyl-21-(3,5-dimethylphenyl)-7,7,10,10-tetramethyl-N-(2,3,4,5,6-pentadeuteriophenyl)-N-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-18-amine

C66H70BN3O — CID 167372087

About 25-tert-butyl-21-(3,5-dimethylphenyl)-7,7,10,10-tetramethyl-N-(2,3,4,5,6-pentadeuteriophenyl)-N-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-18-amine

25-tert-butyl-21-(3,5-dimethylphenyl)-7,7,10,10-tetramethyl-N-(2,3,4,5,6-pentadeuteriophenyl)-N-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-18-amine (PubChem CID 167372087) has the molecular formula C66H70BN3O and a molecular weight of 937.15 g/mol. Its IUPAC name is 25-tert-butyl-21-(3,5-dimethylphenyl)-7,7,10,10-tetramethyl-N-(2,3,4,5,6-pentadeuteriophenyl)-N-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-18-amine.

Molecular Properties

• Compound Name: 25-tert-butyl-21-(3,5-dimethylphenyl)-7,7,10,10-tetramethyl-N-(2,3,4,5,6-pentadeuteriophenyl)-N-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-18-amine
• PubChem CID: 167372087
• Molecular Formula: C66H70BN3O
• Molecular Weight: 937.15 g/mol
• Exact Mass: 936.59
• IUPAC Name: 25-tert-butyl-21-(3,5-dimethylphenyl)-7,7,10,10-tetramethyl-N-(2,3,4,5,6-pentadeuteriophenyl)-N-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-18-amine
• SMILES: [2H]c1c([2H])c([2H])c(N(c2ccccc2)c2cc3c4c(c2)N(c2ccc5c(c2)C(C)(C)CCC5(C)C)c2c(oc5cc6c(cc25)C(C)(C)CCC6(C)C)B4c2cc(C(C)(C)C)ccc2N3c2cc(C)cc(C)c2)c([2H])c1[2H]
• InChI: InChI=1S/C66H70BN3O/c1-41-32-42(2)34-47(33-41)69-55-27-24-43(62(3,4)5)35-54(55)67-59-56(69)37-48(68(44-20-16-14-17-21-44)45-22-18-15-19-23-45)38-57(59)70(46-25-26-50-51(36-46)64(8,9)29-28-63(50,6)7)60-49-39-52-53(40-58(49)71-61(60)67)66(12,13)31-30-65(52,10)11/h14-27,32-40H,28-31H2,1-13H3/i14D,16D,17D,20D,21D
• InChIKey: ZCLYCHBSHFMYLC-SYHNJJSOSA-N
• XLogP: 16.60
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	937.15
LogP ≤ 5	16.60
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 25-tert-butyl-21-(3,5-dimethylphenyl)-7,7,10,10-tetramethyl-N-(2,3,4,5,6-pentadeuteriophenyl)-N-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-18-amine?

The IUPAC name of 25-tert-butyl-21-(3,5-dimethylphenyl)-7,7,10,10-tetramethyl-N-(2,3,4,5,6-pentadeuteriophenyl)-N-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-18-amine (CID 167372087) is 25-tert-butyl-21-(3,5-dimethylphenyl)-7,7,10,10-tetramethyl-N-(2,3,4,5,6-pentadeuteriophenyl)-N-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-18-amine.

What is the SMILES notation for 25-tert-butyl-21-(3,5-dimethylphenyl)-7,7,10,10-tetramethyl-N-(2,3,4,5,6-pentadeuteriophenyl)-N-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-18-amine?

The canonical SMILES for 25-tert-butyl-21-(3,5-dimethylphenyl)-7,7,10,10-tetramethyl-N-(2,3,4,5,6-pentadeuteriophenyl)-N-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-18-amine is [2H]c1c([2H])c([2H])c(N(c2ccccc2)c2cc3c4c(c2)N(c2ccc5c(c2)C(C)(C)CCC5(C)C)c2c(oc5cc6c(cc25)C(C)(C)CCC6(C)C)B4c2cc(C(C)(C)C)ccc2N3c2cc(C)cc(C)c2)c([2H])c1[2H].

What is the InChIKey of 25-tert-butyl-21-(3,5-dimethylphenyl)-7,7,10,10-tetramethyl-N-(2,3,4,5,6-pentadeuteriophenyl)-N-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-18-amine?

The InChIKey is ZCLYCHBSHFMYLC-SYHNJJSOSA-N. The full InChI is InChI=1S/C66H70BN3O/c1-41-32-42(2)34-47(33-41)69-55-27-24-43(62(3,4)5)35-54(55)67-59-56(69)37-48(68(44-20-16-14-17-21-44)45-22-18-15-19-23-45)38-57(59)70(46-25-26-50-51(36-46)64(8,9)29-28-63(50,6)7)60-49-39-52-53(40-58(49)71-61(60)67)66(12,13)31-30-65(52,10)11/h14-27,32-40H,28-31H2,1-13H3/i14D,16D,17D,20D,21D.

What are the key properties of 25-tert-butyl-21-(3,5-dimethylphenyl)-7,7,10,10-tetramethyl-N-(2,3,4,5,6-pentadeuteriophenyl)-N-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-18-amine?

25-tert-butyl-21-(3,5-dimethylphenyl)-7,7,10,10-tetramethyl-N-(2,3,4,5,6-pentadeuteriophenyl)-N-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-18-amine has a molecular weight of 937.15 g/mol, XLogP of 16.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 25-tert-butyl-21-(3,5-dimethylphenyl)-7,7,10,10-tetramethyl-N-(2,3,4,5,6-pentadeuteriophenyl)-N-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-18-amine is sourced from PubChem (CID 167372087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).