40-tert-butyl-25-(4-tert-butylphenyl)-31-phenyl-9,21-dioxa-32-thia-25,36-diaza-26-boradodecacyclo[24.16.2.02,10.03,8.011,44.012,24.014,22.015,20.027,35.029,33.036,43.037,42]tetratetraconta-1(43),2(10),3,5,7,11(44),12(24),13,15,17,19,22,27,29(33),30,34,37(42),38,40-nonadecaene

C58H43BN2O2S — CID 174119939

About 40-tert-butyl-25-(4-tert-butylphenyl)-31-phenyl-9,21-dioxa-32-thia-25,36-diaza-26-boradodecacyclo[24.16.2.02,10.03,8.011,44.012,24.014,22.015,20.027,35.029,33.036,43.037,42]tetratetraconta-1(43),2(10),3,5,7,11(44),12(24),13,15,17,19,22,27,29(33),30,34,37(42),38,40-nonadecaene

40-tert-butyl-25-(4-tert-butylphenyl)-31-phenyl-9,21-dioxa-32-thia-25,36-diaza-26-boradodecacyclo[24.16.2.02,10.03,8.011,44.012,24.014,22.015,20.027,35.029,33.036,43.037,42]tetratetraconta-1(43),2(10),3,5,7,11(44),12(24),13,15,17,19,22,27,29(33),30,34,37(42),38,40-nonadecaene (PubChem CID 174119939) has the molecular formula C58H43BN2O2S and a molecular weight of 842.87 g/mol. Its IUPAC name is 40-tert-butyl-25-(4-tert-butylphenyl)-31-phenyl-9,21-dioxa-32-thia-25,36-diaza-26-boradodecacyclo[24.16.2.02,10.03,8.011,44.012,24.014,22.015,20.027,35.029,33.036,43.037,42]tetratetraconta-1(43),2(10),3,5,7,11(44),12(24),13,15,17,19,22,27,29(33),30,34,37(42),38,40-nonadecaene.

Molecular Properties

• Compound Name: 40-tert-butyl-25-(4-tert-butylphenyl)-31-phenyl-9,21-dioxa-32-thia-25,36-diaza-26-boradodecacyclo[24.16.2.02,10.03,8.011,44.012,24.014,22.015,20.027,35.029,33.036,43.037,42]tetratetraconta-1(43),2(10),3,5,7,11(44),12(24),13,15,17,19,22,27,29(33),30,34,37(42),38,40-nonadecaene
• PubChem CID: 174119939
• Molecular Formula: C58H43BN2O2S
• Molecular Weight: 842.87 g/mol
• Exact Mass: 842.31
• IUPAC Name: 40-tert-butyl-25-(4-tert-butylphenyl)-31-phenyl-9,21-dioxa-32-thia-25,36-diaza-26-boradodecacyclo[24.16.2.02,10.03,8.011,44.012,24.014,22.015,20.027,35.029,33.036,43.037,42]tetratetraconta-1(43),2(10),3,5,7,11(44),12(24),13,15,17,19,22,27,29(33),30,34,37(42),38,40-nonadecaene
• SMILES: CC(C)(C)c1ccc(N2B3c4cc5cc(-c6ccccc6)sc5cc4-n4c5ccc(C(C)(C)C)cc5c5c6c(oc7ccccc76)c(c3c54)-c3cc4c(cc32)oc2ccccc24)cc1
• InChI: InChI=1S/C58H43BN2O2S/c1-57(2,3)34-20-23-36(24-21-34)61-44-30-48-39(37-16-10-12-18-46(37)62-48)29-41(44)53-54-55-51(52-38-17-11-13-19-47(38)63-56(52)53)40-28-35(58(4,5)6)22-25-43(40)60(55)45-31-50-33(26-42(45)59(54)61)27-49(64-50)32-14-8-7-9-15-32/h7-31H,1-6H3
• InChIKey: OEFMJQPQNDDLRB-UHFFFAOYSA-N
• XLogP: 15.30
• TPSA: 34.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.87
LogP ≤ 5	15.30
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 40-tert-butyl-25-(4-tert-butylphenyl)-31-phenyl-9,21-dioxa-32-thia-25,36-diaza-26-boradodecacyclo[24.16.2.02,10.03,8.011,44.012,24.014,22.015,20.027,35.029,33.036,43.037,42]tetratetraconta-1(43),2(10),3,5,7,11(44),12(24),13,15,17,19,22,27,29(33),30,34,37(42),38,40-nonadecaene?

The IUPAC name of 40-tert-butyl-25-(4-tert-butylphenyl)-31-phenyl-9,21-dioxa-32-thia-25,36-diaza-26-boradodecacyclo[24.16.2.02,10.03,8.011,44.012,24.014,22.015,20.027,35.029,33.036,43.037,42]tetratetraconta-1(43),2(10),3,5,7,11(44),12(24),13,15,17,19,22,27,29(33),30,34,37(42),38,40-nonadecaene (CID 174119939) is 40-tert-butyl-25-(4-tert-butylphenyl)-31-phenyl-9,21-dioxa-32-thia-25,36-diaza-26-boradodecacyclo[24.16.2.02,10.03,8.011,44.012,24.014,22.015,20.027,35.029,33.036,43.037,42]tetratetraconta-1(43),2(10),3,5,7,11(44),12(24),13,15,17,19,22,27,29(33),30,34,37(42),38,40-nonadecaene.

What is the SMILES notation for 40-tert-butyl-25-(4-tert-butylphenyl)-31-phenyl-9,21-dioxa-32-thia-25,36-diaza-26-boradodecacyclo[24.16.2.02,10.03,8.011,44.012,24.014,22.015,20.027,35.029,33.036,43.037,42]tetratetraconta-1(43),2(10),3,5,7,11(44),12(24),13,15,17,19,22,27,29(33),30,34,37(42),38,40-nonadecaene?

The canonical SMILES for 40-tert-butyl-25-(4-tert-butylphenyl)-31-phenyl-9,21-dioxa-32-thia-25,36-diaza-26-boradodecacyclo[24.16.2.02,10.03,8.011,44.012,24.014,22.015,20.027,35.029,33.036,43.037,42]tetratetraconta-1(43),2(10),3,5,7,11(44),12(24),13,15,17,19,22,27,29(33),30,34,37(42),38,40-nonadecaene is CC(C)(C)c1ccc(N2B3c4cc5cc(-c6ccccc6)sc5cc4-n4c5ccc(C(C)(C)C)cc5c5c6c(oc7ccccc76)c(c3c54)-c3cc4c(cc32)oc2ccccc24)cc1.

What is the InChIKey of 40-tert-butyl-25-(4-tert-butylphenyl)-31-phenyl-9,21-dioxa-32-thia-25,36-diaza-26-boradodecacyclo[24.16.2.02,10.03,8.011,44.012,24.014,22.015,20.027,35.029,33.036,43.037,42]tetratetraconta-1(43),2(10),3,5,7,11(44),12(24),13,15,17,19,22,27,29(33),30,34,37(42),38,40-nonadecaene?

The InChIKey is OEFMJQPQNDDLRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H43BN2O2S/c1-57(2,3)34-20-23-36(24-21-34)61-44-30-48-39(37-16-10-12-18-46(37)62-48)29-41(44)53-54-55-51(52-38-17-11-13-19-47(38)63-56(52)53)40-28-35(58(4,5)6)22-25-43(40)60(55)45-31-50-33(26-42(45)59(54)61)27-49(64-50)32-14-8-7-9-15-32/h7-31H,1-6H3.

What are the key properties of 40-tert-butyl-25-(4-tert-butylphenyl)-31-phenyl-9,21-dioxa-32-thia-25,36-diaza-26-boradodecacyclo[24.16.2.02,10.03,8.011,44.012,24.014,22.015,20.027,35.029,33.036,43.037,42]tetratetraconta-1(43),2(10),3,5,7,11(44),12(24),13,15,17,19,22,27,29(33),30,34,37(42),38,40-nonadecaene?

40-tert-butyl-25-(4-tert-butylphenyl)-31-phenyl-9,21-dioxa-32-thia-25,36-diaza-26-boradodecacyclo[24.16.2.02,10.03,8.011,44.012,24.014,22.015,20.027,35.029,33.036,43.037,42]tetratetraconta-1(43),2(10),3,5,7,11(44),12(24),13,15,17,19,22,27,29(33),30,34,37(42),38,40-nonadecaene has a molecular weight of 842.87 g/mol, XLogP of 15.30, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 40-tert-butyl-25-(4-tert-butylphenyl)-31-phenyl-9,21-dioxa-32-thia-25,36-diaza-26-boradodecacyclo[24.16.2.02,10.03,8.011,44.012,24.014,22.015,20.027,35.029,33.036,43.037,42]tetratetraconta-1(43),2(10),3,5,7,11(44),12(24),13,15,17,19,22,27,29(33),30,34,37(42),38,40-nonadecaene is sourced from PubChem (CID 174119939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).