28-tert-butyl-N,N,24-tris(4-tert-butylphenyl)-18-oxa-15-thia-24-aza-1-boraoctacyclo[17.11.1.02,17.05,16.06,14.09,13.023,31.025,30]hentriaconta-2(17),3,5(16),6(14),7,9(13),19,21,23(31),25(30),26,28-dodecaen-21-amine

C61H63BN2OS — CID 171750921

About 28-tert-butyl-N,N,24-tris(4-tert-butylphenyl)-18-oxa-15-thia-24-aza-1-boraoctacyclo[17.11.1.02,17.05,16.06,14.09,13.023,31.025,30]hentriaconta-2(17),3,5(16),6(14),7,9(13),19,21,23(31),25(30),26,28-dodecaen-21-amine

28-tert-butyl-N,N,24-tris(4-tert-butylphenyl)-18-oxa-15-thia-24-aza-1-boraoctacyclo[17.11.1.02,17.05,16.06,14.09,13.023,31.025,30]hentriaconta-2(17),3,5(16),6(14),7,9(13),19,21,23(31),25(30),26,28-dodecaen-21-amine (PubChem CID 171750921) has the molecular formula C61H63BN2OS and a molecular weight of 883.07 g/mol. Its IUPAC name is 28-tert-butyl-N,N,24-tris(4-tert-butylphenyl)-18-oxa-15-thia-24-aza-1-boraoctacyclo[17.11.1.02,17.05,16.06,14.09,13.023,31.025,30]hentriaconta-2(17),3,5(16),6(14),7,9(13),19,21,23(31),25(30),26,28-dodecaen-21-amine.

Molecular Properties

• Compound Name: 28-tert-butyl-N,N,24-tris(4-tert-butylphenyl)-18-oxa-15-thia-24-aza-1-boraoctacyclo[17.11.1.02,17.05,16.06,14.09,13.023,31.025,30]hentriaconta-2(17),3,5(16),6(14),7,9(13),19,21,23(31),25(30),26,28-dodecaen-21-amine
• PubChem CID: 171750921
• Molecular Formula: C61H63BN2OS
• Molecular Weight: 883.07 g/mol
• Exact Mass: 882.48
• IUPAC Name: 28-tert-butyl-N,N,24-tris(4-tert-butylphenyl)-18-oxa-15-thia-24-aza-1-boraoctacyclo[17.11.1.02,17.05,16.06,14.09,13.023,31.025,30]hentriaconta-2(17),3,5(16),6(14),7,9(13),19,21,23(31),25(30),26,28-dodecaen-21-amine
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c4c(c2)N(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2B4c2ccc4c(sc5c6c(ccc54)CCC6)c2O3)cc1
• InChI: InChI=1S/C61H63BN2OS/c1-58(2,3)38-17-24-42(25-18-38)63(43-26-19-39(20-27-43)59(4,5)6)45-35-52-54-53(36-45)65-55-49(32-31-48-47-30-16-37-14-13-15-46(37)56(47)66-57(48)55)62(54)50-34-41(61(10,11)12)23-33-51(50)64(52)44-28-21-40(22-29-44)60(7,8)9/h16-36H,13-15H2,1-12H3
• InChIKey: FRASTDXFAJTOSQ-UHFFFAOYSA-N
• XLogP: 15.61
• TPSA: 15.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	883.07
LogP ≤ 5	15.61
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 28-tert-butyl-N,N,24-tris(4-tert-butylphenyl)-18-oxa-15-thia-24-aza-1-boraoctacyclo[17.11.1.02,17.05,16.06,14.09,13.023,31.025,30]hentriaconta-2(17),3,5(16),6(14),7,9(13),19,21,23(31),25(30),26,28-dodecaen-21-amine?

The IUPAC name of 28-tert-butyl-N,N,24-tris(4-tert-butylphenyl)-18-oxa-15-thia-24-aza-1-boraoctacyclo[17.11.1.02,17.05,16.06,14.09,13.023,31.025,30]hentriaconta-2(17),3,5(16),6(14),7,9(13),19,21,23(31),25(30),26,28-dodecaen-21-amine (CID 171750921) is 28-tert-butyl-N,N,24-tris(4-tert-butylphenyl)-18-oxa-15-thia-24-aza-1-boraoctacyclo[17.11.1.02,17.05,16.06,14.09,13.023,31.025,30]hentriaconta-2(17),3,5(16),6(14),7,9(13),19,21,23(31),25(30),26,28-dodecaen-21-amine.

What is the SMILES notation for 28-tert-butyl-N,N,24-tris(4-tert-butylphenyl)-18-oxa-15-thia-24-aza-1-boraoctacyclo[17.11.1.02,17.05,16.06,14.09,13.023,31.025,30]hentriaconta-2(17),3,5(16),6(14),7,9(13),19,21,23(31),25(30),26,28-dodecaen-21-amine?

The canonical SMILES for 28-tert-butyl-N,N,24-tris(4-tert-butylphenyl)-18-oxa-15-thia-24-aza-1-boraoctacyclo[17.11.1.02,17.05,16.06,14.09,13.023,31.025,30]hentriaconta-2(17),3,5(16),6(14),7,9(13),19,21,23(31),25(30),26,28-dodecaen-21-amine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c4c(c2)N(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2B4c2ccc4c(sc5c6c(ccc54)CCC6)c2O3)cc1.

What is the InChIKey of 28-tert-butyl-N,N,24-tris(4-tert-butylphenyl)-18-oxa-15-thia-24-aza-1-boraoctacyclo[17.11.1.02,17.05,16.06,14.09,13.023,31.025,30]hentriaconta-2(17),3,5(16),6(14),7,9(13),19,21,23(31),25(30),26,28-dodecaen-21-amine?

The InChIKey is FRASTDXFAJTOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H63BN2OS/c1-58(2,3)38-17-24-42(25-18-38)63(43-26-19-39(20-27-43)59(4,5)6)45-35-52-54-53(36-45)65-55-49(32-31-48-47-30-16-37-14-13-15-46(37)56(47)66-57(48)55)62(54)50-34-41(61(10,11)12)23-33-51(50)64(52)44-28-21-40(22-29-44)60(7,8)9/h16-36H,13-15H2,1-12H3.

What are the key properties of 28-tert-butyl-N,N,24-tris(4-tert-butylphenyl)-18-oxa-15-thia-24-aza-1-boraoctacyclo[17.11.1.02,17.05,16.06,14.09,13.023,31.025,30]hentriaconta-2(17),3,5(16),6(14),7,9(13),19,21,23(31),25(30),26,28-dodecaen-21-amine?

28-tert-butyl-N,N,24-tris(4-tert-butylphenyl)-18-oxa-15-thia-24-aza-1-boraoctacyclo[17.11.1.02,17.05,16.06,14.09,13.023,31.025,30]hentriaconta-2(17),3,5(16),6(14),7,9(13),19,21,23(31),25(30),26,28-dodecaen-21-amine has a molecular weight of 883.07 g/mol, XLogP of 15.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 28-tert-butyl-N,N,24-tris(4-tert-butylphenyl)-18-oxa-15-thia-24-aza-1-boraoctacyclo[17.11.1.02,17.05,16.06,14.09,13.023,31.025,30]hentriaconta-2(17),3,5(16),6(14),7,9(13),19,21,23(31),25(30),26,28-dodecaen-21-amine is sourced from PubChem (CID 171750921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).