26-tert-butyl-N,N,33-tris(4-tert-butylphenyl)-15,15,18,18-tetramethyl-9-oxa-30-thia-22,33-diaza-32-boraundecacyclo[20.17.2.02,10.03,8.011,41.012,21.014,19.023,31.024,29.032,40.034,39]hentetraconta-1(40),2(10),3,5,7,11(41),12,14(19),20,23(31),24(29),25,27,34(39),35,37-hexadecaen-37-amine

C74H76BN3OS — CID 174121534

About 26-tert-butyl-N,N,33-tris(4-tert-butylphenyl)-15,15,18,18-tetramethyl-9-oxa-30-thia-22,33-diaza-32-boraundecacyclo[20.17.2.02,10.03,8.011,41.012,21.014,19.023,31.024,29.032,40.034,39]hentetraconta-1(40),2(10),3,5,7,11(41),12,14(19),20,23(31),24(29),25,27,34(39),35,37-hexadecaen-37-amine

26-tert-butyl-N,N,33-tris(4-tert-butylphenyl)-15,15,18,18-tetramethyl-9-oxa-30-thia-22,33-diaza-32-boraundecacyclo[20.17.2.02,10.03,8.011,41.012,21.014,19.023,31.024,29.032,40.034,39]hentetraconta-1(40),2(10),3,5,7,11(41),12,14(19),20,23(31),24(29),25,27,34(39),35,37-hexadecaen-37-amine (PubChem CID 174121534) has the molecular formula C74H76BN3OS and a molecular weight of 1066.32 g/mol. Its IUPAC name is 26-tert-butyl-N,N,33-tris(4-tert-butylphenyl)-15,15,18,18-tetramethyl-9-oxa-30-thia-22,33-diaza-32-boraundecacyclo[20.17.2.02,10.03,8.011,41.012,21.014,19.023,31.024,29.032,40.034,39]hentetraconta-1(40),2(10),3,5,7,11(41),12,14(19),20,23(31),24(29),25,27,34(39),35,37-hexadecaen-37-amine.

Molecular Properties

• Compound Name: 26-tert-butyl-N,N,33-tris(4-tert-butylphenyl)-15,15,18,18-tetramethyl-9-oxa-30-thia-22,33-diaza-32-boraundecacyclo[20.17.2.02,10.03,8.011,41.012,21.014,19.023,31.024,29.032,40.034,39]hentetraconta-1(40),2(10),3,5,7,11(41),12,14(19),20,23(31),24(29),25,27,34(39),35,37-hexadecaen-37-amine
• PubChem CID: 174121534
• Molecular Formula: C74H76BN3OS
• Molecular Weight: 1066.32 g/mol
• Exact Mass: 1065.58
• IUPAC Name: 26-tert-butyl-N,N,33-tris(4-tert-butylphenyl)-15,15,18,18-tetramethyl-9-oxa-30-thia-22,33-diaza-32-boraundecacyclo[20.17.2.02,10.03,8.011,41.012,21.014,19.023,31.024,29.032,40.034,39]hentetraconta-1(40),2(10),3,5,7,11(41),12,14(19),20,23(31),24(29),25,27,34(39),35,37-hexadecaen-37-amine
• SMILES: CC(C)(C)c1ccc(N2B3c4sc5ccc(C(C)(C)C)cc5c4-n4c5cc6c(cc5c5c7oc8ccccc8c7c(c3c54)-c3cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)ccc32)C(C)(C)CCC6(C)C)cc1
• InChI: InChI=1S/C74H76BN3OS/c1-69(2,3)43-21-28-47(29-22-43)76(48-30-23-44(24-31-48)70(4,5)6)50-34-35-57-52(40-50)61-62-51-19-17-18-20-59(51)79-67(62)63-53-41-55-56(74(15,16)38-37-73(55,13)14)42-58(53)77-65-54-39-46(72(10,11)12)27-36-60(54)80-68(65)75(64(61)66(63)77)78(57)49-32-25-45(26-33-49)71(7,8)9/h17-36,39-42H,37-38H2,1-16H3
• InChIKey: XXDORNNGKNLEBT-UHFFFAOYSA-N
• XLogP: 20.14
• TPSA: 24.55 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1066.32
LogP ≤ 5	20.14
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 26-tert-butyl-N,N,33-tris(4-tert-butylphenyl)-15,15,18,18-tetramethyl-9-oxa-30-thia-22,33-diaza-32-boraundecacyclo[20.17.2.02,10.03,8.011,41.012,21.014,19.023,31.024,29.032,40.034,39]hentetraconta-1(40),2(10),3,5,7,11(41),12,14(19),20,23(31),24(29),25,27,34(39),35,37-hexadecaen-37-amine?

The IUPAC name of 26-tert-butyl-N,N,33-tris(4-tert-butylphenyl)-15,15,18,18-tetramethyl-9-oxa-30-thia-22,33-diaza-32-boraundecacyclo[20.17.2.02,10.03,8.011,41.012,21.014,19.023,31.024,29.032,40.034,39]hentetraconta-1(40),2(10),3,5,7,11(41),12,14(19),20,23(31),24(29),25,27,34(39),35,37-hexadecaen-37-amine (CID 174121534) is 26-tert-butyl-N,N,33-tris(4-tert-butylphenyl)-15,15,18,18-tetramethyl-9-oxa-30-thia-22,33-diaza-32-boraundecacyclo[20.17.2.02,10.03,8.011,41.012,21.014,19.023,31.024,29.032,40.034,39]hentetraconta-1(40),2(10),3,5,7,11(41),12,14(19),20,23(31),24(29),25,27,34(39),35,37-hexadecaen-37-amine.

What is the SMILES notation for 26-tert-butyl-N,N,33-tris(4-tert-butylphenyl)-15,15,18,18-tetramethyl-9-oxa-30-thia-22,33-diaza-32-boraundecacyclo[20.17.2.02,10.03,8.011,41.012,21.014,19.023,31.024,29.032,40.034,39]hentetraconta-1(40),2(10),3,5,7,11(41),12,14(19),20,23(31),24(29),25,27,34(39),35,37-hexadecaen-37-amine?

The canonical SMILES for 26-tert-butyl-N,N,33-tris(4-tert-butylphenyl)-15,15,18,18-tetramethyl-9-oxa-30-thia-22,33-diaza-32-boraundecacyclo[20.17.2.02,10.03,8.011,41.012,21.014,19.023,31.024,29.032,40.034,39]hentetraconta-1(40),2(10),3,5,7,11(41),12,14(19),20,23(31),24(29),25,27,34(39),35,37-hexadecaen-37-amine is CC(C)(C)c1ccc(N2B3c4sc5ccc(C(C)(C)C)cc5c4-n4c5cc6c(cc5c5c7oc8ccccc8c7c(c3c54)-c3cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)ccc32)C(C)(C)CCC6(C)C)cc1.

What is the InChIKey of 26-tert-butyl-N,N,33-tris(4-tert-butylphenyl)-15,15,18,18-tetramethyl-9-oxa-30-thia-22,33-diaza-32-boraundecacyclo[20.17.2.02,10.03,8.011,41.012,21.014,19.023,31.024,29.032,40.034,39]hentetraconta-1(40),2(10),3,5,7,11(41),12,14(19),20,23(31),24(29),25,27,34(39),35,37-hexadecaen-37-amine?

The InChIKey is XXDORNNGKNLEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H76BN3OS/c1-69(2,3)43-21-28-47(29-22-43)76(48-30-23-44(24-31-48)70(4,5)6)50-34-35-57-52(40-50)61-62-51-19-17-18-20-59(51)79-67(62)63-53-41-55-56(74(15,16)38-37-73(55,13)14)42-58(53)77-65-54-39-46(72(10,11)12)27-36-60(54)80-68(65)75(64(61)66(63)77)78(57)49-32-25-45(26-33-49)71(7,8)9/h17-36,39-42H,37-38H2,1-16H3.

What are the key properties of 26-tert-butyl-N,N,33-tris(4-tert-butylphenyl)-15,15,18,18-tetramethyl-9-oxa-30-thia-22,33-diaza-32-boraundecacyclo[20.17.2.02,10.03,8.011,41.012,21.014,19.023,31.024,29.032,40.034,39]hentetraconta-1(40),2(10),3,5,7,11(41),12,14(19),20,23(31),24(29),25,27,34(39),35,37-hexadecaen-37-amine?

26-tert-butyl-N,N,33-tris(4-tert-butylphenyl)-15,15,18,18-tetramethyl-9-oxa-30-thia-22,33-diaza-32-boraundecacyclo[20.17.2.02,10.03,8.011,41.012,21.014,19.023,31.024,29.032,40.034,39]hentetraconta-1(40),2(10),3,5,7,11(41),12,14(19),20,23(31),24(29),25,27,34(39),35,37-hexadecaen-37-amine has a molecular weight of 1066.32 g/mol, XLogP of 20.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 26-tert-butyl-N,N,33-tris(4-tert-butylphenyl)-15,15,18,18-tetramethyl-9-oxa-30-thia-22,33-diaza-32-boraundecacyclo[20.17.2.02,10.03,8.011,41.012,21.014,19.023,31.024,29.032,40.034,39]hentetraconta-1(40),2(10),3,5,7,11(41),12,14(19),20,23(31),24(29),25,27,34(39),35,37-hexadecaen-37-amine is sourced from PubChem (CID 174121534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).