5-tert-butyl-N,N,12-tris(4-tert-butylphenyl)-9,32-dioxa-1,12-diaza-11-boradecacyclo[17.16.2.02,10.03,8.011,37.013,18.022,36.023,35.025,33.026,31]heptatriaconta-2(10),3(8),4,6,13(18),14,16,19(37),20,22(36),23(35),24,26,28,30,33-hexadecaen-16-amine

C66H62BN3O2 — CID 174124692

About 5-tert-butyl-N,N,12-tris(4-tert-butylphenyl)-9,32-dioxa-1,12-diaza-11-boradecacyclo[17.16.2.02,10.03,8.011,37.013,18.022,36.023,35.025,33.026,31]heptatriaconta-2(10),3(8),4,6,13(18),14,16,19(37),20,22(36),23(35),24,26,28,30,33-hexadecaen-16-amine

5-tert-butyl-N,N,12-tris(4-tert-butylphenyl)-9,32-dioxa-1,12-diaza-11-boradecacyclo[17.16.2.02,10.03,8.011,37.013,18.022,36.023,35.025,33.026,31]heptatriaconta-2(10),3(8),4,6,13(18),14,16,19(37),20,22(36),23(35),24,26,28,30,33-hexadecaen-16-amine (PubChem CID 174124692) has the molecular formula C66H62BN3O2 and a molecular weight of 940.05 g/mol. Its IUPAC name is 5-tert-butyl-N,N,12-tris(4-tert-butylphenyl)-9,32-dioxa-1,12-diaza-11-boradecacyclo[17.16.2.02,10.03,8.011,37.013,18.022,36.023,35.025,33.026,31]heptatriaconta-2(10),3(8),4,6,13(18),14,16,19(37),20,22(36),23(35),24,26,28,30,33-hexadecaen-16-amine.

Molecular Properties

• Compound Name: 5-tert-butyl-N,N,12-tris(4-tert-butylphenyl)-9,32-dioxa-1,12-diaza-11-boradecacyclo[17.16.2.02,10.03,8.011,37.013,18.022,36.023,35.025,33.026,31]heptatriaconta-2(10),3(8),4,6,13(18),14,16,19(37),20,22(36),23(35),24,26,28,30,33-hexadecaen-16-amine
• PubChem CID: 174124692
• Molecular Formula: C66H62BN3O2
• Molecular Weight: 940.05 g/mol
• Exact Mass: 939.49
• IUPAC Name: 5-tert-butyl-N,N,12-tris(4-tert-butylphenyl)-9,32-dioxa-1,12-diaza-11-boradecacyclo[17.16.2.02,10.03,8.011,37.013,18.022,36.023,35.025,33.026,31]heptatriaconta-2(10),3(8),4,6,13(18),14,16,19(37),20,22(36),23(35),24,26,28,30,33-hexadecaen-16-amine
• SMILES: CC(C)(C)c1ccc(N2B3c4oc5ccc(C(C)(C)C)cc5c4-n4c5cc6oc7ccccc7c6cc5c5ccc(c3c54)-c3cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)ccc32)cc1
• InChI: InChI=1S/C66H62BN3O2/c1-63(2,3)39-17-24-43(25-18-39)68(44-26-19-40(20-27-44)64(4,5)6)46-30-33-54-50(36-46)48-31-32-49-51-37-52-47-15-13-14-16-56(47)71-58(52)38-55(51)69-60(49)59(48)67(70(54)45-28-21-41(22-29-45)65(7,8)9)62-61(69)53-35-42(66(10,11)12)23-34-57(53)72-62/h13-38H,1-12H3
• InChIKey: JNIKXGVEPPMMGZ-UHFFFAOYSA-N
• XLogP: 17.33
• TPSA: 37.69 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	940.05
LogP ≤ 5	17.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N,N,12-tris(4-tert-butylphenyl)-9,32-dioxa-1,12-diaza-11-boradecacyclo[17.16.2.02,10.03,8.011,37.013,18.022,36.023,35.025,33.026,31]heptatriaconta-2(10),3(8),4,6,13(18),14,16,19(37),20,22(36),23(35),24,26,28,30,33-hexadecaen-16-amine?

The IUPAC name of 5-tert-butyl-N,N,12-tris(4-tert-butylphenyl)-9,32-dioxa-1,12-diaza-11-boradecacyclo[17.16.2.02,10.03,8.011,37.013,18.022,36.023,35.025,33.026,31]heptatriaconta-2(10),3(8),4,6,13(18),14,16,19(37),20,22(36),23(35),24,26,28,30,33-hexadecaen-16-amine (CID 174124692) is 5-tert-butyl-N,N,12-tris(4-tert-butylphenyl)-9,32-dioxa-1,12-diaza-11-boradecacyclo[17.16.2.02,10.03,8.011,37.013,18.022,36.023,35.025,33.026,31]heptatriaconta-2(10),3(8),4,6,13(18),14,16,19(37),20,22(36),23(35),24,26,28,30,33-hexadecaen-16-amine.

What is the SMILES notation for 5-tert-butyl-N,N,12-tris(4-tert-butylphenyl)-9,32-dioxa-1,12-diaza-11-boradecacyclo[17.16.2.02,10.03,8.011,37.013,18.022,36.023,35.025,33.026,31]heptatriaconta-2(10),3(8),4,6,13(18),14,16,19(37),20,22(36),23(35),24,26,28,30,33-hexadecaen-16-amine?

The canonical SMILES for 5-tert-butyl-N,N,12-tris(4-tert-butylphenyl)-9,32-dioxa-1,12-diaza-11-boradecacyclo[17.16.2.02,10.03,8.011,37.013,18.022,36.023,35.025,33.026,31]heptatriaconta-2(10),3(8),4,6,13(18),14,16,19(37),20,22(36),23(35),24,26,28,30,33-hexadecaen-16-amine is CC(C)(C)c1ccc(N2B3c4oc5ccc(C(C)(C)C)cc5c4-n4c5cc6oc7ccccc7c6cc5c5ccc(c3c54)-c3cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)ccc32)cc1.

What is the InChIKey of 5-tert-butyl-N,N,12-tris(4-tert-butylphenyl)-9,32-dioxa-1,12-diaza-11-boradecacyclo[17.16.2.02,10.03,8.011,37.013,18.022,36.023,35.025,33.026,31]heptatriaconta-2(10),3(8),4,6,13(18),14,16,19(37),20,22(36),23(35),24,26,28,30,33-hexadecaen-16-amine?

The InChIKey is JNIKXGVEPPMMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H62BN3O2/c1-63(2,3)39-17-24-43(25-18-39)68(44-26-19-40(20-27-44)64(4,5)6)46-30-33-54-50(36-46)48-31-32-49-51-37-52-47-15-13-14-16-56(47)71-58(52)38-55(51)69-60(49)59(48)67(70(54)45-28-21-41(22-29-45)65(7,8)9)62-61(69)53-35-42(66(10,11)12)23-34-57(53)72-62/h13-38H,1-12H3.

What are the key properties of 5-tert-butyl-N,N,12-tris(4-tert-butylphenyl)-9,32-dioxa-1,12-diaza-11-boradecacyclo[17.16.2.02,10.03,8.011,37.013,18.022,36.023,35.025,33.026,31]heptatriaconta-2(10),3(8),4,6,13(18),14,16,19(37),20,22(36),23(35),24,26,28,30,33-hexadecaen-16-amine?

5-tert-butyl-N,N,12-tris(4-tert-butylphenyl)-9,32-dioxa-1,12-diaza-11-boradecacyclo[17.16.2.02,10.03,8.011,37.013,18.022,36.023,35.025,33.026,31]heptatriaconta-2(10),3(8),4,6,13(18),14,16,19(37),20,22(36),23(35),24,26,28,30,33-hexadecaen-16-amine has a molecular weight of 940.05 g/mol, XLogP of 17.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-N,N,12-tris(4-tert-butylphenyl)-9,32-dioxa-1,12-diaza-11-boradecacyclo[17.16.2.02,10.03,8.011,37.013,18.022,36.023,35.025,33.026,31]heptatriaconta-2(10),3(8),4,6,13(18),14,16,19(37),20,22(36),23(35),24,26,28,30,33-hexadecaen-16-amine is sourced from PubChem (CID 174124692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).